diff --git a/doc/src/Eqs/cnp_cutoff.jpg b/doc/src/Eqs/cnp_cutoff.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..fae5c6b636c0f818f8677fd7fce4f402cb03a95d
Binary files /dev/null and b/doc/src/Eqs/cnp_cutoff.jpg differ
diff --git a/doc/src/Eqs/cnp_cutoff.tex b/doc/src/Eqs/cnp_cutoff.tex
new file mode 100644
index 0000000000000000000000000000000000000000..f74166e6087e12b931aa90f1431e214f5683a2c3
--- /dev/null
+++ b/doc/src/Eqs/cnp_cutoff.tex
@@ -0,0 +1,14 @@
+\documentclass[12pt,article]{article}
+
+\usepackage{indentfirst}
+\usepackage{amsmath}
+
+\begin{document}
+
+\begin{eqnarray*}
+ r_{c}^{fcc} & = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
+ r_{c}^{bcc} & = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
+ r_{c}^{hcp} & = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/Eqs/cnp_cutoff2.jpg b/doc/src/Eqs/cnp_cutoff2.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..744b61e9b45fd5401a745ab968d9faa607a88b19
Binary files /dev/null and b/doc/src/Eqs/cnp_cutoff2.jpg differ
diff --git a/doc/src/Eqs/cnp_cutoff2.tex b/doc/src/Eqs/cnp_cutoff2.tex
new file mode 100644
index 0000000000000000000000000000000000000000..fcec31fd2404d4f76ce6df45b27e4f24cd6c6d62
--- /dev/null
+++ b/doc/src/Eqs/cnp_cutoff2.tex
@@ -0,0 +1,12 @@
+\documentclass[12pt,article]{article}
+
+\usepackage{indentfirst}
+\usepackage{amsmath}
+
+\begin{document}
+
+$$
+ Rc + Rs > 2*{\rm cutoff}
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/cnp_eq.jpg b/doc/src/Eqs/cnp_eq.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..d4213144424331690936b0fd96014ba8ea8eaca0
Binary files /dev/null and b/doc/src/Eqs/cnp_eq.jpg differ
diff --git a/doc/src/Eqs/cnp_eq.tex b/doc/src/Eqs/cnp_eq.tex
new file mode 100644
index 0000000000000000000000000000000000000000..e5f157e6ba858a09c74e0be9d191c33fbededd09
--- /dev/null
+++ b/doc/src/Eqs/cnp_eq.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+ Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} | \sum_{k = 1}^{n_{ij}} \vec{R}_{ik} + \vec{R}_{jk} |^2
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_lj_sf.jpg b/doc/src/Eqs/pair_lj_sf.jpg
deleted file mode 100644
index a702240003cd4e1bd5043fc5e6a523998fadf8de..0000000000000000000000000000000000000000
Binary files a/doc/src/Eqs/pair_lj_sf.jpg and /dev/null differ
diff --git a/doc/src/Eqs/pair_lj_sf.tex b/doc/src/Eqs/pair_lj_sf.tex
deleted file mode 100644
index e78e2ca75f17c4fa0467be2b08d27748069e6782..0000000000000000000000000000000000000000
--- a/doc/src/Eqs/pair_lj_sf.tex
+++ /dev/null
@@ -1,11 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-\begin{eqnarray*}
- F & = & F_{\mathrm{LJ}}(r) - F_{\mathrm{LJ}}(r_{\mathrm{c}}) \qquad r < r_{\mathrm{c}} \\
- E & = & E_{\mathrm{LJ}}(r) - E_{\mathrm{LJ}}(r_{\mathrm{c}}) + (r - r_{\mathrm{c}}) F_{\mathrm{LJ}}(r_{\mathrm{c}}) \qquad r < r_{\mathrm{c}} \\
- \mathrm{with} \qquad E_{\mathrm{LJ}}(r) & = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right] \qquad \mathrm{and} \qquad F_{\mathrm{LJ}}(r) = - E^\prime_{\mathrm{LJ}}(r)
-\end{eqnarray*}
-
-\end{document}
diff --git a/doc/src/JPG/user_intel.png b/doc/src/JPG/user_intel.png
index 0ebb2d1ae08cdd8ddd0d150f29d0da7b12e5520d..302b50124a0429d0f64df1a9979a5265051f8112 100755
Binary files a/doc/src/JPG/user_intel.png and b/doc/src/JPG/user_intel.png differ
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index dd24f8465a0af4ebd2032db6fd91e6347dcc9eb0..e6d44733e2544534b9f29a6cdfc9b61500687ccb 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
<!-- HTML_ONLY -->
<HEAD>
<TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="19 May 2017 version">
+<META NAME="docnumber" CONTENT="20 Jun 2017 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
@@ -21,7 +21,7 @@
<H1></H1>
LAMMPS Documentation :c,h3
-19 May 2017 version :c,h4
+20 Jun 2017 version :c,h4
Version info: :h4
diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index dc7ddebe58dcbf6a8b02b17983db5946459534ef..bcffc30549db4198f907cfbd88700dd0d63449ea 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -717,7 +717,7 @@ package"_Section_start.html#start_3.
"phonon"_fix_phonon.html,
"pimd"_fix_pimd.html,
"qbmsst"_fix_qbmsst.html,
-"qeq/reax"_fix_qeq_reax.html,
+"qeq/reax (ko)"_fix_qeq_reax.html,
"qmmm"_fix_qmmm.html,
"qtb"_fix_qtb.html,
"reax/c/bonds"_fix_reax_bonds.html,
@@ -831,6 +831,7 @@ package"_Section_start.html#start_3.
"ackland/atom"_compute_ackland_atom.html,
"basal/atom"_compute_basal_atom.html,
+"cnp/atom"_compute_cnp_atom.html,
"dpd"_compute_dpd.html,
"dpd/atom"_compute_dpd_atom.html,
"fep"_compute_fep.html,
@@ -963,7 +964,7 @@ KOKKOS, o = USER-OMP, t = OPT.
"lj/expand (gko)"_pair_lj_expand.html,
"lj/gromacs (gko)"_pair_gromacs.html,
"lj/gromacs/coul/gromacs (ko)"_pair_gromacs.html,
-"lj/long/coul/long (o)"_pair_lj_long.html,
+"lj/long/coul/long (io)"_pair_lj_long.html,
"lj/long/dipole/long"_pair_dipole.html,
"lj/long/tip4p/long"_pair_lj_long.html,
"lj/smooth (o)"_pair_lj_smooth.html,
@@ -1038,7 +1039,6 @@ package"_Section_start.html#start_3.
"lj/sdk (gko)"_pair_sdk.html,
"lj/sdk/coul/long (go)"_pair_sdk.html,
"lj/sdk/coul/msm (o)"_pair_sdk.html,
-"lj/sf (o)"_pair_lj_sf.html,
"meam/spline (o)"_pair_meam_spline.html,
"meam/sw/spline"_pair_meam_sw_spline.html,
"mgpt"_pair_mgpt.html,
@@ -1057,7 +1057,7 @@ package"_Section_start.html#start_3.
"oxdna2/excv"_pair_oxdna2.html,
"oxdna2/stk"_pair_oxdna2.html,
"quip"_pair_quip.html,
-"reax/c (k)"_pair_reaxc.html,
+"reax/c (ko)"_pair_reaxc.html,
"smd/hertz"_pair_smd_hertz.html,
"smd/tlsph"_pair_smd_tlsph.html,
"smd/triangulated/surface"_pair_smd_triangulated_surface.html,
@@ -1225,7 +1225,7 @@ USER-OMP, t = OPT.
"msm/cg (o)"_kspace_style.html,
"pppm (go)"_kspace_style.html,
"pppm/cg (o)"_kspace_style.html,
-"pppm/disp"_kspace_style.html,
+"pppm/disp (i)"_kspace_style.html,
"pppm/disp/tip4p"_kspace_style.html,
"pppm/stagger"_kspace_style.html,
"pppm/tip4p (o)"_kspace_style.html :tb(c=4,ea=c)
diff --git a/doc/src/Section_errors.txt b/doc/src/Section_errors.txt
index 5e0574b390ff4b3da9c13a98ce7636ad349ffa1f..23942a75e55950cc36db03116aed3f045e069f19 100644
--- a/doc/src/Section_errors.txt
+++ b/doc/src/Section_errors.txt
@@ -8890,6 +8890,14 @@ This is a requirement to use this potential. :dd
See the newton command. This is a restriction to use this potential. :dd
+{Pair style vashishta/gpu requires atom IDs} :dt
+
+This is a requirement to use this potential. :dd
+
+{Pair style vashishta/gpu requires newton pair off} :dt
+
+See the newton command. This is a restriction to use this potential. :dd
+
{Pair style tersoff/gpu requires atom IDs} :dt
This is a requirement to use the tersoff/gpu potential. :dd
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index cc44c0590608ded468e9ceb1fe7b03dcad8dff0f..14b2c0baa32e9387974718fc6b6d7043589ce996 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -1502,7 +1502,7 @@ oxDNA model of Doye, Louis and Ouldridge at the University of Oxford.
This includes Langevin-type rigid-body integrators with improved
stability.
-[Author:] Oliver Henrich (University of Edinburgh).
+[Author:] Oliver Henrich (University of Strathclyde, Glasgow).
[Install or un-install:]
@@ -2027,8 +2027,8 @@ algorithm to formulate single-particle constraint functions
g(xi,yi,zi) = 0 and their derivative (i.e. the normal of the manifold)
n = grad(g).
-[Author:] Stefan Paquay (Eindhoven University of Technology (TU/e), The
-Netherlands)
+[Author:] Stefan Paquay (until 2017: Eindhoven University of Technology (TU/e), The
+Netherlands; since 2017: Brandeis University, Waltham, MA, USA)
[Install or un-install:]
diff --git a/doc/src/accelerate_intel.txt b/doc/src/accelerate_intel.txt
index d629828f122b4885ea368ee149db17a1ae6523f8..ed9e4ae833afeac0bbc59c105ce2ad67fea137d7 100644
--- a/doc/src/accelerate_intel.txt
+++ b/doc/src/accelerate_intel.txt
@@ -30,8 +30,8 @@ Dihedral Styles: charmm, harmonic, opls :l
Fixes: nve, npt, nvt, nvt/sllod :l
Improper Styles: cvff, harmonic :l
Pair Styles: buck/coul/cut, buck/coul/long, buck, eam, gayberne,
-charmm/coul/long, lj/cut, lj/cut/coul/long, sw, tersoff :l
-K-Space Styles: pppm :l
+charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, sw, tersoff :l
+K-Space Styles: pppm, pppm/disp :l
:ule
[Speed-ups to expect:]
@@ -42,62 +42,88 @@ precision mode. Performance improvements are shown compared to
LAMMPS {without using other acceleration packages} as these are
under active development (and subject to performance changes). The
measurements were performed using the input files available in
-the src/USER-INTEL/TEST directory. These are scalable in size; the
-results given are with 512K particles (524K for Liquid Crystal).
-Most of the simulations are standard LAMMPS benchmarks (indicated
-by the filename extension in parenthesis) with modifications to the
-run length and to add a warmup run (for use with offload
-benchmarks).
+the src/USER-INTEL/TEST directory with the provided run script.
+These are scalable in size; the results given are with 512K
+particles (524K for Liquid Crystal). Most of the simulations are
+standard LAMMPS benchmarks (indicated by the filename extension in
+parenthesis) with modifications to the run length and to add a
+warmup run (for use with offload benchmarks).
:c,image(JPG/user_intel.png)
Results are speedups obtained on Intel Xeon E5-2697v4 processors
(code-named Broadwell) and Intel Xeon Phi 7250 processors
-(code-named Knights Landing) with "18 Jun 2016" LAMMPS built with
-Intel Parallel Studio 2016 update 3. Results are with 1 MPI task
+(code-named Knights Landing) with "June 2017" LAMMPS built with
+Intel Parallel Studio 2017 update 2. Results are with 1 MPI task
per physical core. See {src/USER-INTEL/TEST/README} for the raw
simulation rates and instructions to reproduce.
:line
+[Accuracy and order of operations:]
+
+In most molecular dynamics software, parallelization parameters
+(# of MPI, OpenMP, and vectorization) can change the results due
+to changing the order of operations with finite-precision
+calculations. The USER-INTEL package is deterministic. This means
+that the results should be reproducible from run to run with the
+{same} parallel configurations and when using determinstic
+libraries or library settings (MPI, OpenMP, FFT). However, there
+are differences in the USER-INTEL package that can change the
+order of operations compared to LAMMPS without acceleration:
+
+Neighbor lists can be created in a different order :ulb,l
+Bins used for sorting atoms can be oriented differently :l
+The default stencil order for PPPM is 7. By default, LAMMPS will
+calculate other PPPM parameters to fit the desired acuracy with
+this order :l
+The {newton} setting applies to all atoms, not just atoms shared
+between MPI tasks :l
+Vectorization can change the order for adding pairwise forces :l
+:ule
+
+The precision mode (described below) used with the USER-INTEL
+package can change the {accuracy} of the calculations. For the
+default {mixed} precision option, calculations between pairs or
+triplets of atoms are performed in single precision, intended to
+be within the inherent error of MD simulations. All accumulation
+is performed in double precision to prevent the error from growing
+with the number of atoms in the simulation. {Single} precision
+mode should not be used without appropriate validation.
+
+:line
+
[Quick Start for Experienced Users:]
LAMMPS should be built with the USER-INTEL package installed.
Simulations should be run with 1 MPI task per physical {core},
not {hardware thread}.
-For Intel Xeon CPUs:
-
Edit src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi as necessary. :ulb,l
-If using {kspace_style pppm} in the input script, add "neigh_modify binsize cutoff" and "kspace_modify diff ad" to the input script for better
-performance. Cutoff should be roughly the neighbor list cutoff. By
-default the binsize is half the neighbor list cutoff. :l
-"-pk intel 0 omp 2 -sf intel" added to LAMMPS command-line :l
+Set the environment variable KMP_BLOCKTIME=0 :l
+"-pk intel 0 omp $t -sf intel" added to LAMMPS command-line :l
+$t should be 2 for Intel Xeon CPUs and 2 or 4 for Intel Xeon Phi :l
+For some of the simple 2-body potentials without long-range
+electrostatics, performance and scalability can be better with
+the "newton off" setting added to the input script :l
+If using {kspace_style pppm} in the input script, add
+"kspace_modify diff ad" for better performance :l
:ule
-For Intel Xeon Phi CPUs for simulations without {kspace_style
-pppm} in the input script :
+For Intel Xeon Phi CPUs:
-Edit src/MAKE/OPTIONS/Makefile.knl as necessary. :ulb,l
-Runs should be performed using MCDRAM. :l
-"-pk intel 0 omp 2 -sf intel" {or} "-pk intel 0 omp 4 -sf intel"
-should be added to the LAMMPS command-line. Choice for best
-performance will depend on the simulation. :l
+Runs should be performed using MCDRAM. :ulb,l
:ule
-For Intel Xeon Phi CPUs for simulations with {kspace_style
-pppm} in the input script:
-
-Edit src/MAKE/OPTIONS/Makefile.knl as necessary. :ulb,l
-Runs should be performed using MCDRAM. :l
-Add "neigh_modify binsize 3" to the input script for better
-performance. :l
-Add "kspace_modify diff ad" to the input script for better
-performance. :l
-export KMP_AFFINITY=none :l
-"-pk intel 0 omp 3 lrt yes -sf intel" or "-pk intel 0 omp 1 lrt yes
--sf intel" added to LAMMPS command-line. Choice for best performance
-will depend on the simulation. :l
+For simulations using {kspace_style pppm} on Intel CPUs
+supporting AVX-512:
+
+Add "kspace_modify diff ad" to the input script :ulb,l
+The command-line option should be changed to
+"-pk intel 0 omp $r lrt yes -sf intel" where $r is the number of
+threads minus 1. :l
+Do not use thread affinity (set KMP_AFFINITY=none) :l
+The "newton off" setting may provide better scalability :l
:ule
For Intel Xeon Phi coprocessors (Offload):
@@ -169,6 +195,10 @@ cat /proc/cpuinfo :pre
[Building LAMMPS with the USER-INTEL package:]
+NOTE: See the src/USER-INTEL/README file for additional flags that
+might be needed for best performance on Intel server processors
+code-named "Skylake".
+
The USER-INTEL package must be installed into the source directory:
make yes-user-intel :pre
@@ -322,8 +352,8 @@ follow in the input script.
NOTE: The USER-INTEL package will perform better with modifications
to the input script when "PPPM"_kspace_style.html is used:
-"kspace_modify diff ad"_kspace_modify.html and "neigh_modify binsize
-3"_neigh_modify.html should be added to the input script.
+"kspace_modify diff ad"_kspace_modify.html should be added to the
+input script.
Long-Range Thread (LRT) mode is an option to the "package
intel"_package.html command that can improve performance when using
@@ -342,6 +372,10 @@ would normally perform best with "-pk intel 0 omp 4", instead use
environment variable "KMP_AFFINITY=none". LRT mode is not supported
when using offload.
+NOTE: Changing the "newton"_newton.html setting to off can improve
+performance and/or scalability for simple 2-body potentials such as
+lj/cut or when using LRT mode on processors supporting AVX-512.
+
Not all styles are supported in the USER-INTEL package. You can mix
the USER-INTEL package with styles from the "OPT"_accelerate_opt.html
package or the "USER-OMP package"_accelerate_omp.html. Of course,
@@ -467,7 +501,7 @@ supported.
Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakker, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann. :ulb,l
-Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. 2016 International Conference for High Performance Computing. In press. :l
+Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. "Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency."_http://dl.acm.org/citation.cfm?id=3014915 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95). :l
Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101. :l
:ule
diff --git a/doc/src/compute_cna_atom.txt b/doc/src/compute_cna_atom.txt
index 74240b515d2199c28d9b7e7be66cff64746123a1..23289b01325b4afac23c938788a8ef1e775ecc59 100644
--- a/doc/src/compute_cna_atom.txt
+++ b/doc/src/compute_cna_atom.txt
@@ -26,7 +26,7 @@ Define a computation that calculates the CNA (Common Neighbor
Analysis) pattern for each atom in the group. In solid-state systems
the CNA pattern is a useful measure of the local crystal structure
around an atom. The CNA methodology is described in "(Faken)"_#Faken
-and "(Tsuzuki)"_#Tsuzuki.
+and "(Tsuzuki)"_#Tsuzuki1.
Currently, there are five kinds of CNA patterns LAMMPS recognizes:
@@ -93,5 +93,5 @@ above.
:link(Faken)
[(Faken)] Faken, Jonsson, Comput Mater Sci, 2, 279 (1994).
-:link(Tsuzuki)
+:link(Tsuzuki1)
[(Tsuzuki)] Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).
diff --git a/doc/src/compute_cnp_atom.txt b/doc/src/compute_cnp_atom.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9aa63c84de2be20dbdb5e4494427404f637e664e
--- /dev/null
+++ b/doc/src/compute_cnp_atom.txt
@@ -0,0 +1,111 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute cnp/atom command :h3
+
+[Syntax:]
+
+compute ID group-ID cnp/atom cutoff :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+cnp/atom = style name of this compute command
+cutoff = cutoff distance for nearest neighbors (distance units) :ul
+
+[Examples:]
+
+compute 1 all cnp/atom 3.08 :pre
+
+[Description:]
+
+Define a computation that calculates the Common Neighborhood
+Parameter (CNP) for each atom in the group. In solid-state systems
+the CNP is a useful measure of the local crystal structure
+around an atom and can be used to characterize whether the
+atom is part of a perfect lattice, a local defect (e.g. a dislocation
+or stacking fault), or at a surface.
+
+The value of the CNP parameter will be 0.0 for atoms not in the
+specified compute group. Note that normally a CNP calculation should
+only be performed on single component systems.
+
+This parameter is computed using the following formula from
+"(Tsuzuki)"_#Tsuzuki2
+
+:c,image(Eqs/cnp_eq.jpg)
+
+where the index {j} goes over the {n}i nearest neighbors of atom
+{i}, and the index {k} goes over the {n}ij common nearest neighbors
+between atom {i} and atom {j}. Rik and Rjk are the vectors connecting atom
+{k} to atoms {i} and {j}. The quantity in the double sum is computed
+for each atom.
+
+The CNP calculation is sensitive to the specified cutoff value.
+You should ensure that the appropriate nearest neighbors of an atom are
+found within the cutoff distance for the presumed crystal structure.
+E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
+neighbors for perfect BCC crystals. These formulas can be used to
+obtain a good cutoff distance:
+
+:c,image(Eqs/cnp_cutoff.jpg)
+
+where a is the lattice constant for the crystal structure concerned
+and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
+for HCP crystals.
+
+Also note that since the CNP calculation in LAMMPS uses the neighbors
+of an owned atom to find the nearest neighbors of a ghost atom, the
+following relation should also be satisfied:
+
+:c,image(Eqs/cnp_cutoff2.jpg)
+
+where Rc is the cutoff distance of the potential, Rs is the skin
+distance as specified by the "neighbor"_neighbor.html command, and
+cutoff is the argument used with the compute cnp/atom command. LAMMPS
+will issue a warning if this is not the case.
+
+The neighbor list needed to compute this quantity is constructed each
+time the calculation is performed (e.g. each time a snapshot of atoms
+is dumped). Thus it can be inefficient to compute/dump this quantity
+too frequently or to have multiple compute/dump commands, each with a
+{cnp/atom} style.
+
+[Output info:]
+
+This compute calculates a per-atom vector, which can be accessed by
+any command that uses per-atom values from a compute as input. See
+"Section 6.15"_Section_howto.html#howto_15 for an overview of
+LAMMPS output options.
+
+The per-atom vector values will be real positive numbers. Some typical CNP
+values:
+
+FCC lattice = 0.0
+BCC lattice = 0.0
+HCP lattice = 4.4 :pre
+
+FCC (111) surface ~ 13.0
+FCC (100) surface ~ 26.5
+FCC dislocation core ~ 11 :pre
+
+[Restrictions:]
+
+This compute is part of the USER-MISC package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"compute cna/atom"_compute_cna_atom.html
+"compute centro/atom"_compute_centro_atom.html
+
+[Default:] none
+
+:line
+
+:link(Tsuzuki2)
+[(Tsuzuki)] Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index 1d01798791ad4db5c21d3cc3c4c6953e849b4df1..5a6ca66c461cdbff262e18ac51d660640e37f297 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -17,6 +17,7 @@ Computes :h1
compute_chunk_atom
compute_cluster_atom
compute_cna_atom
+ compute_cnp_atom
compute_com
compute_com_chunk
compute_contact_atom
diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index b5daa6416e91912ab30eef406dec4d4078deb419..2ea1da3db3b6295531b913bc9e25665a9c4c7ba7 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -16,7 +16,8 @@ dump-ID = ID of dump to modify :ulb,l
one or more keyword/value pairs may be appended :l
these keywords apply to various dump styles :l
keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l
- {append} arg = {yes} or {no}
+ {append} arg = {yes} or {no} or {at} N
+ N = index of frame written upon first dump
{buffer} arg = {yes} or {no}
{element} args = E1 E2 ... EN, where N = # of atom types
E1,...,EN = element name, e.g. C or Fe or Ga
@@ -41,6 +42,7 @@ keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} o
{region} arg = region-ID or "none"
{scale} arg = {yes} or {no}
{sfactor} arg = coordinate scaling factor (> 0.0)
+ {thermo} arg = {yes} or {no}
{tfactor} arg = time scaling factor (> 0.0)
{sort} arg = {off} or {id} or N or -N
off = no sorting of per-atom lines within a snapshot
@@ -139,12 +141,13 @@ and {dcd}. It also applies only to text output files, not to binary
or gzipped or image/movie files. If specified as {yes}, then dump
snapshots are appended to the end of an existing dump file. If
specified as {no}, then a new dump file will be created which will
-overwrite an existing file with the same name. This keyword can only
-take effect if the dump_modify command is used after the
-"dump"_dump.html command, but before the first command that causes
-dump snapshots to be output, e.g. a "run"_run.html or
-"minimize"_minimize.html command. Once the dump file has been opened,
-this keyword has no further effect.
+overwrite an existing file with the same name. If the {at} option is present
+({netcdf} only), then the frame to append to can be specified. Negative values
+are counted from the end of the file. This keyword can only take effect if the
+dump_modify command is used after the "dump"_dump.html command, but before the
+first command that causes dump snapshots to be output, e.g. a "run"_run.html or
+"minimize"_minimize.html command. Once the dump file has been opened, this
+keyword has no further effect.
:line
@@ -413,6 +416,13 @@ most effective when the typical magnitude of position data is between
:line
+The {thermo} keyword ({netcdf} only) triggers writing of "thermo"_thermo.html
+information to the dump file alongside per-atom data. The data included in the
+dump file is identical to the data specified by
+"thermo_style"_thermo_style.html.
+
+:line
+
The {region} keyword only applies to the dump {custom}, {cfg},
{image}, and {movie} styles. If specified, only atoms in the region
will be written to the dump file or included in the image/movie. Only
diff --git a/doc/src/dump_netcdf.txt b/doc/src/dump_netcdf.txt
index 4e82656698a61860a9b376e2eac19e11f05ec1c8..63568137a65ec5d6891db69a9d7cf33d1be1a098 100644
--- a/doc/src/dump_netcdf.txt
+++ b/doc/src/dump_netcdf.txt
@@ -24,7 +24,7 @@ args = list of atom attributes, same as for "dump_style custom"_dump.html :l,ule
[Examples:]
dump 1 all netcdf 100 traj.nc type x y z vx vy vz
-dump_modify 1 append yes at -1 global c_thermo_pe c_thermo_temp c_thermo_press
+dump_modify 1 append yes at -1 thermo yes
dump 1 all netcdf/mpiio 1000 traj.nc id type x y z :pre
[Description:]
@@ -44,7 +44,7 @@ rank.
NetCDF files can be directly visualized via the following tools:
Ovito (http://www.ovito.org/). Ovito supports the AMBER convention and
-all of the above extensions. :ule,b
+all extensions of this dump style. :ule,b
VMD (http://www.ks.uiuc.edu/Research/vmd/). :l
@@ -52,15 +52,9 @@ AtomEye (http://www.libatoms.org/). The libAtoms version of AtomEye
contains a NetCDF reader that is not present in the standard
distribution of AtomEye. :l,ule
-In addition to per-atom data, global data can be included in the dump
-file, which are the kinds of values output by the
-"thermo_style"_thermo_style.html command . See "Section howto
-6.15"_Section_howto.html#howto_15 for an explanation of per-atom
-versus global data. The global output written into the dump file can
-be from computes, fixes, or variables, by prefixing the compute/fix ID
-or variable name with "c_" or "f_" or "v_" respectively, as in the
-example above. These global values are specified via the "dump_modify
-global"_dump_modify.html command.
+In addition to per-atom data, "thermo"_thermo.html data can be included in the
+dump file. The data included in the dump file is identical to the data specified
+by "thermo_style"_thermo_style.html.
:link(netcdf-home,http://www.unidata.ucar.edu/software/netcdf/)
:link(pnetcdf-home,http://trac.mcs.anl.gov/projects/parallel-netcdf/)
diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt
index d7c32bef3d0d360fb52cc098684ff8dc9ba3c08b..19d1009b8a838829c0dfee1adde7526134d29053 100644
--- a/doc/src/fix_adapt.txt
+++ b/doc/src/fix_adapt.txt
@@ -47,7 +47,7 @@ keyword = {scale} or {reset} :l
fix 1 all adapt 1 pair soft a 1 1 v_prefactor
fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
-fix 1 all adapt 10 atom diameter v_size
+fix 1 all adapt 10 atom diameter v_size :pre
variable ramp_up equal "ramp(0.01,0.5)"
fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up :pre
diff --git a/doc/src/fix_deform.txt b/doc/src/fix_deform.txt
index 8c3a9fa49976103e38300676ab35113b944a4fe8..d3254eece6b1a8e8508b799196c628bb249477c5 100644
--- a/doc/src/fix_deform.txt
+++ b/doc/src/fix_deform.txt
@@ -565,8 +565,10 @@ more instructions on how to use the accelerated styles effectively.
[Restart, fix_modify, output, run start/stop, minimize info:]
-No information about this fix is written to "binary restart
-files"_restart.html. None of the "fix_modify"_fix_modify.html options
+This fix will restore the initial box settings from "binary restart
+files"_restart.html, which allows the fix to be properly continue
+deformation, when using the start/stop options of the "run"_run.html
+command. None of the "fix_modify"_fix_modify.html options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various "output
commands"_Section_howto.html#howto_15.
diff --git a/doc/src/fix_neb.txt b/doc/src/fix_neb.txt
index 9d11b7289e4d2ae40da9f66e0e974a156e780fac..52d8a7df84da725f0c37af433966446cf2720604 100644
--- a/doc/src/fix_neb.txt
+++ b/doc/src/fix_neb.txt
@@ -10,68 +10,183 @@ fix neb command :h3
[Syntax:]
-fix ID group-ID neb Kspring :pre
-
-ID, group-ID are documented in "fix"_fix.html command
-neb = style name of this fix command
-Kspring = inter-replica spring constant (force/distance units) :ul
+fix ID group-ID neb Kspring keyword value :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+neb = style name of this fix command :l
+Kspring = spring constant for parallel nudging force (force/distance units or force units, see parallel keyword) :l
+zero or more keyword/value pairs may be appended :l
+keyword = {parallel} or {perp} or {end} :l
+ {parallel} value = {neigh} or {ideal}
+ {neigh} = parallel nudging force based on distance to neighbor replicas (Kspring = force/distance units)
+ {ideal} = parallel nudging force based on interpolated ideal position (Kspring = force units)
+ {perp} value = {Kspring2}
+ {Kspring2} = spring constant for perpendicular nudging force (force/distance units)
+ {end} values = estyle Kspring3
+ {estyle} = {first} or {last} or {last/efirst} or {last/efirst/middle}
+ {first} = apply force to first replica
+ {last} = apply force to last replica
+ {last/efirst} = apply force to last replica and set its target energy to that of first replica
+ {last/efirst/middle} = same as {last/efirst} plus prevent middle replicas having lower energy than first replica
+ {Kspring3} = spring constant for target energy term (1/distance units) :pre,ule
[Examples:]
-fix 1 active neb 10.0 :pre
+fix 1 active neb 10.0
+fix 2 all neb 1.0 perp 1.0 end last
+fix 2 all neb 1.0 perp 1.0 end first 1.0 end last 1.0
+fix 1 all neb 1.0 nudge ideal end last/efirst 1 :pre
[Description:]
-Add inter-replica forces to atoms in the group for a multi-replica
+Add nudging forces to atoms in the group for a multi-replica
simulation run via the "neb"_neb.html command to perform a nudged
-elastic band (NEB) calculation for transition state finding. Hi-level
-explanations of NEB are given with the "neb"_neb.html command and in
-"Section 6.5"_Section_howto.html#howto_5 of the manual. The fix
-neb command must be used with the "neb" command to define how
-inter-replica forces are computed.
-
-Only the N atoms in the fix group experience inter-replica forces.
-Atoms in the two end-point replicas do not experience these forces,
-but those in intermediate replicas do. During the initial stage of
-NEB, the 3N-length vector of interatomic forces Fi = -Grad(V) acting
-on the atoms of each intermediate replica I is altered, as described
-in the "(Henkelman1)"_#Henkelman1 paper, to become:
-
-Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (| Ri+i - Ri | - | Ri - Ri-1 |) That :pre
-
-Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
-coordinates of its neighbor replicas. That (t with a hat over it) is
-the unit "tangent" vector for replica I which is a function of Ri,
+elastic band (NEB) calculation for finding the transition state.
+Hi-level explanations of NEB are given with the "neb"_neb.html command
+and in "Section_howto 5"_Section_howto.html#howto_5 of the manual.
+The fix neb command must be used with the "neb" command and defines
+how inter-replica nudging forces are computed. A NEB calculation is
+divided in two stages. In the first stage n replicas are relaxed
+toward a MEP until convergence. In the second stage, the climbing
+image scheme (see "(Henkelman2)"_#Henkelman2) is enabled, so that the
+replica having the highest energy relaxes toward the saddle point
+(i.e. the point of highest energy along the MEP), and a second
+relaxation is performed.
+
+A key purpose of the nudging forces is to keep the replicas equally
+spaced. During the NEB calculation, the 3N-length vector of
+interatomic force Fi = -Grad(V) for each replica I is altered. For
+all intermediate replicas (i.e. for 1 < I < N, except the climbing
+replica) the force vector becomes:
+
+Fi = -Grad(V) + (Grad(V) dot T') T' + Fnudge_parallel + Fnudge_perp :pre
+
+T' is the unit "tangent" vector for replica I and is a function of Ri,
Ri-1, Ri+1, and the potential energy of the 3 replicas; it points
roughly in the direction of (Ri+i - Ri-1); see the
-"(Henkelman1)"_#Henkelman1 paper for details.
+"(Henkelman1)"_#Henkelman1 paper for details. Ri are the atomic
+coordinates of replica I; Ri-1 and Ri+1 are the coordinates of its
+neighbor replicas. The term (Grad(V) dot T') is used to remove the
+component of the gradient parallel to the path which would tend to
+distribute the replica unevenly along the path. Fnudge_parallel is an
+artificial nudging force which is applied only in the tangent
+direction and which maintains the equal spacing between replicas (see
+below for more information). Fnudge_perp is an optional artificial
+spring which is applied in a direction perpendicular to the tangent
+direction and which prevent the paths from forming acute kinks (see
+below for more information).
+
+In the second stage of the NEB calculation, the interatomic force Fi
+for the climbing replica (the replica of highest energy after the
+first stage) is changed to:
+
+Fi = -Grad(V) + 2 (Grad(V) dot T') T' :pre
+
+and the relaxation procedure is continued to a new converged MEP.
+
+:line
+
+The keyword {parallel} specifies how the parallel nudging force is
+computed. With a value of {neigh}, the parallel nudging force is
+computed as in "(Henkelman1)"_#Henkelman1 by connecting each
+intermediate replica with the previous and the next image:
+
+Fnudge_parallel = {Kspring} * (|Ri+1 - Ri| - |Ri - Ri-1|) :pre
+
+Note that in this case the specified {Kspring) is in force/distance
+units.
+
+With a value of {ideal}, the spring force is computed as suggested in
+"(WeinenE)"_#WeinenE :
+
+Fnudge_parallel = -{Kspring} * (RD-RDideal) / (2 * meanDist) :pre
+
+where RD is the "reaction coordinate" see "neb"_neb.html section, and
+RDideal is the ideal RD for which all the images are equally spaced.
+I.e. RDideal = (I-1)*meanDist when the climbing replica is off, where
+I is the replica number). The meanDist is the average distance
+between replicas. Note that in this case the specified {Kspring) is
+in force units.
+
+Note that the {ideal} form of nudging can often be more effective at
+keeping the replicas equally spaced.
-The first two terms in the above equation are the component of the
-interatomic forces perpendicular to the tangent vector. The last term
-is a spring force between replica I and its neighbors, parallel to the
-tangent vector direction with the specified spring constant {Kspring}.
+:line
+
+The keyword {perp} specifies if and how a perpendicual nudging force
+is computed. It adds a spring force perpendicular to the path in
+order to prevent the path from becoming too kinky. It can
+significantly improve the convergence of the NEB calculation when the
+resolution is poor. I.e. when few replicas are used; see
+"(Maras)"_#Maras1 for details.
-The effect of the first two terms is to push the atoms of each replica
-toward the minimum energy path (MEP) of conformational states that
-transition over the energy barrier. The MEP for an energy barrier is
-defined as a sequence of 3N-dimensional states which cross the barrier
-at its saddle point, each of which has a potential energy gradient
-parallel to the MEP itself.
+The perpendicular spring force is given by
-The effect of the last term is to push each replica away from its two
-neighbors in a direction along the MEP, so that the final set of
-states are equidistant from each other.
+Fnudge_perp = {Kspring2} * F(Ri-1,Ri,Ri+1) (Ri+1 + Ri-1 - 2 Ri) :pre
-During the second stage of NEB, the forces on the N atoms in the
-replica nearest the top of the energy barrier are altered so that it
-climbs to the top of the barrier and finds the saddle point. The
-forces on atoms in this replica are described in the
-"(Henkelman2)"_#Henkelman2 paper, and become:
+where {Kspring2} is the specified value. F(Ri-1 Ri R+1) is a smooth
+scalar function of the angle Ri-1 Ri Ri+1. It is equal to 0.0 when
+the path is straight and is equal to 1 when the angle Ri-1 Ri Ri+1 is
+acute. F(Ri-1 Ri R+1) is defined in "(Jonsson)"_#Jonsson.
-Fi = -Grad(V) + 2 (Grad(V) dot That) That :pre
+If {Kspring2} is set to 0.0 (the default) then no perpendicular spring
+force is added.
-The inter-replica forces for the other replicas are unchanged from the
-first equation.
+:line
+
+By default, no additional forces act on the first and last replicas
+during the NEB relaxation, so these replicas simply relax toward their
+respective local minima. By using the key word {end}, additional
+forces can be applied to the first and/or last replicas, to enable
+them to relax toward a MEP while constraining their energy.
+
+The interatomic force Fi for the specified replica becomes:
+
+Fi = -Grad(V) + (Grad(V) dot T' + (E-ETarget)*Kspring3) T', {when} Grad(V) dot T' < 0
+Fi = -Grad(V) + (Grad(V) dot T' + (ETarget- E)*Kspring3) T', {when} Grad(V) dot T' > 0
+:pre
+
+where E is the current energy of the replica and ETarget is the target
+energy. The "spring" constant on the difference in energies is the
+specified {Kspring3} value.
+
+When {estyle} is specified as {first}, the force is applied to the
+first replica. When {estyle} is specified as {last}, the force is
+applied to the last replica. Note that the {end} keyword can be used
+twice to add forces to both the first and last replicas.
+
+For both these {estyle} settings, the target energy {ETarget} is set
+to the initial energy of the replica (at the start of the NEB
+calculation).
+
+If the {estyle} is specified as {last/efirst} or {last/efirst/middle},
+force is applied to the last replica, but the target energy {ETarget}
+is continuously set to the energy of the first replica, as it evolves
+during the NEB relaxation.
+
+The difference between these two {estyle} options is as follows. When
+{estyle} is specified as {last/efirst}, no change is made to the
+inter-replica force applied to the intermediate replicas (neither
+first or last). If the initial path is too far from the MEP, an
+intermediate repilica may relax "faster" and reach a lower energy than
+the last replica. In this case the intermediate replica will be
+relaxing toward its own local minima. This behavior can be prevented
+by specifying {estyle} as {last/efirst/middle} which will alter the
+inter-replica force applied to intermediate replicas by removing the
+contribution of the gradient to the inter-replica force. This will
+only be done if a particular intermediate replica has a lower energy
+than the first replica. This should effectively prevent the
+intermediate replicas from over-relaxing.
+
+After converging a NEB calculation using an {estyle} of
+{last/efirst/middle}, you should check that all intermediate replicas
+have a larger energy than the first replica. If this is not the case,
+the path is probably not a MEP.
+
+Finally, note that if the last replica converges toward a local
+minimum which has a larger energy than the energy of the first
+replica, a NEB calculation using an {estyle} of {last/efirst} or
+{last/efirst/middle} cannot reach final convergence.
[Restart, fix_modify, output, run start/stop, minimize info:]
@@ -96,7 +211,12 @@ for more info on packages.
"neb"_neb.html
-[Default:] none
+[Default:]
+
+The option defaults are nudge = neigh, perp = 0.0, ends is not
+specified (no inter-replica force on the end replicas).
+
+:line
:link(Henkelman1)
[(Henkelman1)] Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).
@@ -104,3 +224,15 @@ for more info on packages.
:link(Henkelman2)
[(Henkelman2)] Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
9901-9904 (2000).
+
+:link(WeinenE)
+[(WeinenE)] E, Ren, Vanden-Eijnden, Phys Rev B, 66, 052301 (2002).
+
+:link(Jonsson)
+[(Jonsson)] Jonsson, Mills and Jacobsen, in Classical and Quantum
+Dynamics in Condensed Phase Simulations, edited by Berne, Ciccotti,
+and Coker World Scientific, Singapore, 1998, p 385.
+
+:link(Maras1)
+[(Maras)] Maras, Trushin, Stukowski, Ala-Nissila, Jonsson,
+Comp Phys Comm, 205, 13-21 (2016).
diff --git a/doc/src/fix_qeq_reax.txt b/doc/src/fix_qeq_reax.txt
index aed043f6c0e93382bf377f07df855560e7da82ab..a1a19b73686e642d06bd75667c7c2ffb0df29f92 100644
--- a/doc/src/fix_qeq_reax.txt
+++ b/doc/src/fix_qeq_reax.txt
@@ -8,17 +8,19 @@
fix qeq/reax command :h3
fix qeq/reax/kk command :h3
+fix qeq/reax/omp command :h3
[Syntax:]
-fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params :pre
+fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params args :pre
ID, group-ID are documented in "fix"_fix.html command
qeq/reax = style name of this fix command
Nevery = perform QEq every this many steps
cutlo,cuthi = lo and hi cutoff for Taper radius
tolerance = precision to which charges will be equilibrated
-params = reax/c or a filename :ul
+params = reax/c or a filename
+args = {dual} (optional) :ul
[Examples:]
@@ -59,6 +61,10 @@ potential file, except that eta is defined here as twice the eta value
in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
of this fix are hard-coded to be A, eV, and electronic charge.
+The optional {dual} keyword allows to perform the optimization
+of the S and T matrices in parallel. This is only supported for
+the {qeq/reax/omp} style. Otherwise they are processed separately.
+
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt
index 03edf61ed8fd997370513f209bf4fc417bace630..dbadd3fa634a173b15485554a7f7a79bd3a79e91 100644
--- a/doc/src/fix_rigid.txt
+++ b/doc/src/fix_rigid.txt
@@ -31,11 +31,12 @@ bodystyle = {single} or {molecule} or {group} :l
groupID1, groupID2, ... = list of N group IDs :pre
zero or more keyword/value pairs may be appended :l
-keyword = {langevin} or {temp} or {iso} or {aniso} or {x} or {y} or {z} or {couple} or {tparam} or {pchain} or {dilate} or {force} or {torque} or {infile} :l
+keyword = {langevin} or {reinit} or {temp} or {iso} or {aniso} or {x} or {y} or {z} or {couple} or {tparam} or {pchain} or {dilate} or {force} or {torque} or {infile} :l
{langevin} values = Tstart Tstop Tperiod seed
Tstart,Tstop = desired temperature at start/stop of run (temperature units)
Tdamp = temperature damping parameter (time units)
seed = random number seed to use for white noise (positive integer)
+ {reinit} = {yes} or {no}
{temp} values = Tstart Tstop Tdamp
Tstart,Tstop = desired temperature at start/stop of run (temperature units)
Tdamp = temperature damping parameter (time units)
@@ -68,10 +69,10 @@ keyword = {langevin} or {temp} or {iso} or {aniso} or {x} or {y} or {z} or {coup
[Examples:]
-fix 1 clump rigid single
+fix 1 clump rigid single reinit yes
fix 1 clump rigid/small molecule
fix 1 clump rigid single force 1 off off on langevin 1.0 1.0 1.0 428984
-fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0
+fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0 reinit no
fix 1 polychains rigid molecule force 1*5 off off off force 6*10 off off on
fix 1 polychains rigid/small molecule langevin 1.0 1.0 1.0 428984
fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off
@@ -87,7 +88,12 @@ means that each timestep the total force and torque on each rigid body
is computed as the sum of the forces and torques on its constituent
particles. The coordinates, velocities, and orientations of the atoms
in each body are then updated so that the body moves and rotates as a
-single entity.
+single entity. This is implemented by creating internal data structures
+for each rigid body and performing time integration on these data
+structures. Positions, velocities, and orientations of the constituent
+particles are regenerated from the rigid body data structures in every
+time step. This restricts which operations and fixes can be applied to
+rigid bodies. See below for a detailed discussion.
Examples of large rigid bodies are a colloidal particle, or portions
of a biomolecule such as a protein.
@@ -148,8 +154,9 @@ differences may accumulate to produce divergent trajectories.
NOTE: You should not update the atoms in rigid bodies via other
time-integration fixes (e.g. "fix nve"_fix_nve.html, "fix
-nvt"_fix_nh.html, "fix npt"_fix_nh.html), or you will be integrating
-their motion more than once each timestep. When performing a hybrid
+nvt"_fix_nh.html, "fix npt"_fix_nh.html, "fix move"_fix_move.html),
+or you will have conflicting updates to positions and velocities
+resulting in unphysical behavior in most cases. When performing a hybrid
simulation with some atoms in rigid bodies, and some not, a separate
time integration fix like "fix nve"_fix_nve.html or "fix
nvt"_fix_nh.html should be used for the non-rigid particles.
@@ -165,23 +172,29 @@ setting the force on them to 0.0 (via the "fix
setforce"_fix_setforce.html command), and integrating them as usual
(e.g. via the "fix nve"_fix_nve.html command).
-NOTE: The aggregate properties of each rigid body are calculated one
-time at the start of the first simulation run after these fixes are
-specified. The properties include the position and velocity of the
-center-of-mass of the body, its moments of inertia, and its angular
-momentum. This is done using the properties of the constituent atoms
-of the body at that point in time (or see the {infile} keyword
-option). Thereafter, changing properties of individual atoms in the
-body will have no effect on a rigid body's dynamics, unless they
-affect the "pair_style"_pair_style.html interactions that individual
-particles are part of. For example, you might think you could
-displace the atoms in a body or add a large velocity to each atom in a
-body to make it move in a desired direction before a 2nd run is
+IMPORTANT NOTE: The aggregate properties of each rigid body are
+calculated at the start of a simulation run and are maintained in
+internal data structures. The properties include the position and
+velocity of the center-of-mass of the body, its moments of inertia, and
+its angular momentum. This is done using the properties of the
+constituent atoms of the body at that point in time (or see the {infile}
+keyword option). Thereafter, changing these properties of individual
+atoms in the body will have no effect on a rigid body's dynamics, unless
+they effect any computation of per-atom forces or torques. If the
+keyword {reinit} is set to {yes} (the default), the rigid body data
+structures will be recreated at the beginning of each {run} command;
+if the keyword {reinit} is set to {no}, the rigid body data structures
+will be built only at the very first {run} command and maintained for
+as long as the rigid fix is defined. For example, you might think you
+could displace the atoms in a body or add a large velocity to each atom
+in a body to make it move in a desired direction before a 2nd run is
performed, using the "set"_set.html or
"displace_atoms"_displace_atoms.html or "velocity"_velocity.html
-command. But these commands will not affect the internal attributes
-of the body, and the position and velocity of individual atoms in the
-body will be reset when time integration starts.
+commands. But these commands will not affect the internal attributes
+of the body unless {reinit} is set to {yes}. With {reinit} set to {no}
+(or using the {infile} option, which implies {reinit} {no}) the position
+and velocity of individual atoms in the body will be reset when time
+integration starts again.
:line
@@ -401,6 +414,14 @@ couple none :pre
The keyword/value option pairs are used in the following ways.
+The {reinit} keyword determines, whether the rigid body properties
+are reinitialized between run commands. With the option {yes} (the
+default) this is done, with the option {no} this is not done. Turning
+off the reinitialization can be helpful to protect rigid bodies against
+unphysical manipulations between runs or when properties cannot be
+easily recomputed (e.g. when read from a file). When using the {infile}
+keyword, the {reinit} option is automatically set to {no}.
+
The {langevin} and {temp} and {tparam} keywords perform thermostatting
of the rigid bodies, altering both their translational and rotational
degrees of freedom. What is meant by "temperature" of a collection of
@@ -778,7 +799,7 @@ exclude, "fix shake"_fix_shake.html
The option defaults are force * on on on and torque * on on on,
meaning all rigid bodies are acted on by center-of-mass force and
-torque. Also Tchain = Pchain = 10, Titer = 1, Torder = 3.
+torque. Also Tchain = Pchain = 10, Titer = 1, Torder = 3, reinit = yes.
:line
diff --git a/doc/src/kspace_modify.txt b/doc/src/kspace_modify.txt
index b488df9627800e47d27d62849d0e0e18c0348e7d..66091f4973fa23eec67605fd2e61055e03a05971 100644
--- a/doc/src/kspace_modify.txt
+++ b/doc/src/kspace_modify.txt
@@ -308,7 +308,8 @@ The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
yes (MSM), pressure/scalar = yes (MSM), fftbench = yes (PPPM), diff = ik
(PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace = -1.0,
-split = 0, tol = 1.0e-6, and disp/auto = no.
+split = 0, tol = 1.0e-6, and disp/auto = no. For pppm/intel, order =
+order/disp = 7.
:line
diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt
index 371540bd68b6e5c95c2473c66dc39c8aae9826da..4f27c9aa78e95cb2819b65d44be17acfb53e4a6f 100644
--- a/doc/src/kspace_style.txt
+++ b/doc/src/kspace_style.txt
@@ -33,12 +33,16 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
accuracy = desired relative error in forces
{pppm/gpu} value = accuracy
accuracy = desired relative error in forces
+ {pppm/intel} value = accuracy
+ accuracy = desired relative error in forces
{pppm/kk} value = accuracy
accuracy = desired relative error in forces
{pppm/omp} value = accuracy
accuracy = desired relative error in forces
{pppm/cg/omp} value = accuracy
accuracy = desired relative error in forces
+ {pppm/disp/intel} value = accuracy
+ accuracy = desired relative error in forces
{pppm/tip4p/omp} value = accuracy
accuracy = desired relative error in forces
{pppm/stagger} value = accuracy
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 1769f2982572c04ec79432f380c10fc9b77b3624..d901ef3f771db54baff445be71a474908b731470 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -301,6 +301,7 @@ compute_centro_atom.html
compute_chunk_atom.html
compute_cluster_atom.html
compute_cna_atom.html
+compute_cnp_atom.html
compute_com.html
compute_com_chunk.html
compute_contact_atom.html
@@ -446,7 +447,6 @@ pair_lj96.html
pair_lj_cubic.html
pair_lj_expand.html
pair_lj_long.html
-pair_lj_sf.html
pair_lj_smooth.html
pair_lj_smooth_linear.html
pair_lj_soft.html
diff --git a/doc/src/manifolds.txt b/doc/src/manifolds.txt
index eb3bd6d486aef0fda13b215010cec47d3b75a590..c9bb1ce57f850242b8940365a4a4cebfff4fa162 100644
--- a/doc/src/manifolds.txt
+++ b/doc/src/manifolds.txt
@@ -24,8 +24,9 @@ to the relevant fixes.
{manifold} @ {parameters} @ {equation} @ {description}
cylinder @ R @ x^2 + y^2 - R^2 = 0 @ Cylinder along z-axis, axis going through (0,0,0)
cylinder_dent @ R l a @ x^2 + y^2 - r(z)^2 = 0, r(x) = R if | z | > l, r(z) = R - a*(1 + cos(z/l))/2 otherwise @ A cylinder with a dent around z = 0
-dumbbell @ a A B c @ -( x^2 + y^2 ) * (a^2 - z^2/c^2) * ( 1 + (A*sin(B*z^2))^4) = 0 @ A dumbbell @
+dumbbell @ a A B c @ -( x^2 + y^2 ) + (a^2 - z^2/c^2) * ( 1 + (A*sin(B*z^2))^4) = 0 @ A dumbbell
ellipsoid @ a b c @ (x/a)^2 + (y/b)^2 + (z/c)^2 = 0 @ An ellipsoid
+gaussian_bump @ A l rc1 rc2 @ if( x < rc1) -z + A * exp( -x^2 / (2 l^2) ); else if( x < rc2 ) -z + a + b*x + c*x^2 + d*x^3; else z @ A Gaussian bump at x = y = 0, smoothly tapered to a flat plane z = 0.
plane @ a b c x0 y0 z0 @ a*(x-x0) + b*(y-y0) + c*(z-z0) = 0 @ A plane with normal (a,b,c) going through point (x0,y0,z0)
plane_wiggle @ a w @ z - a*sin(w*x) = 0 @ A plane with a sinusoidal modulation on z along x.
sphere @ R @ x^2 + y^2 + z^2 - R^2 = 0 @ A sphere of radius R
diff --git a/doc/src/neb.txt b/doc/src/neb.txt
index 3a62a77a6e372c48ddf50fa0f97940660741b814..a4afc2fe6d529e4efa4507e141ec5ef769775acc 100644
--- a/doc/src/neb.txt
+++ b/doc/src/neb.txt
@@ -10,28 +10,31 @@ neb command :h3
[Syntax:]
-neb etol ftol N1 N2 Nevery file-style arg :pre
+neb etol ftol N1 N2 Nevery file-style arg keyword :pre
etol = stopping tolerance for energy (energy units) :ulb,l
ftol = stopping tolerance for force (force units) :l
N1 = max # of iterations (timesteps) to run initial NEB :l
N2 = max # of iterations (timesteps) to run barrier-climbing NEB :l
Nevery = print replica energies and reaction coordinates every this many timesteps :l
-file-style= {final} or {each} or {none} :l
+file-style = {final} or {each} or {none} :l
{final} arg = filename
filename = file with initial coords for final replica
- coords for intermediate replicas are linearly interpolated between first and last replica
+ coords for intermediate replicas are linearly interpolated
+ between first and last replica
{each} arg = filename
- filename = unique filename for each replica (except first) with its initial coords
- {none} arg = no argument
- all replicas assumed to already have their initial coords :pre
+ filename = unique filename for each replica (except first)
+ with its initial coords
+ {none} arg = no argument all replicas assumed to already have
+ their initial coords :pre
+keyword = {verbose}
:ule
[Examples:]
neb 0.1 0.0 1000 500 50 final coords.final
neb 0.0 0.001 1000 500 50 each coords.initial.$i
-neb 0.0 0.001 1000 500 50 none :pre
+neb 0.0 0.001 1000 500 50 none verbose :pre
[Description:]
@@ -43,8 +46,8 @@ NEB is a method for finding both the atomic configurations and height
of the energy barrier associated with a transition state, e.g. for an
atom to perform a diffusive hop from one energy basin to another in a
coordinated fashion with its neighbors. The implementation in LAMMPS
-follows the discussion in these 3 papers: "(HenkelmanA)"_#HenkelmanA,
-"(HenkelmanB)"_#HenkelmanB, and "(Nakano)"_#Nakano3.
+follows the discussion in these 4 papers: "(HenkelmanA)"_#HenkelmanA,
+"(HenkelmanB)"_#HenkelmanB, "(Nakano)"_#Nakano3 and "(Maras)"_#Maras2.
Each replica runs on a partition of one or more processors. Processor
partitions are defined at run-time using the -partition command-line
@@ -70,18 +73,17 @@ I.e. the simulation domain, the number of atoms, the interaction
potentials, and the starting configuration when the neb command is
issued should be the same for every replica.
-In a NEB calculation each atom in a replica is connected to the same
-atom in adjacent replicas by springs, which induce inter-replica
-forces. These forces are imposed by the "fix neb"_fix_neb.html
-command, which must be used in conjunction with the neb command. The
-group used to define the fix neb command defines the NEB atoms which
-are the only ones that inter-replica springs are applied to. If the
-group does not include all atoms, then non-NEB atoms have no
-inter-replica springs and the forces they feel and their motion is
-computed in the usual way due only to other atoms within their
-replica. Conceptually, the non-NEB atoms provide a background force
-field for the NEB atoms. They can be allowed to move during the NEB
-minimization procedure (which will typically induce different
+In a NEB calculation each replica is connected to other replicas by
+inter-replica nudging forces. These forces are imposed by the "fix
+neb"_fix_neb.html command, which must be used in conjunction with the
+neb command. The group used to define the fix neb command defines the
+NEB atoms which are the only ones that inter-replica springs are
+applied to. If the group does not include all atoms, then non-NEB
+atoms have no inter-replica springs and the forces they feel and their
+motion is computed in the usual way due only to other atoms within
+their replica. Conceptually, the non-NEB atoms provide a background
+force field for the NEB atoms. They can be allowed to move during the
+NEB minimization procedure (which will typically induce different
coordinates for non-NEB atoms in different replicas), or held fixed
using other LAMMPS commands such as "fix setforce"_fix_setforce.html.
Note that the "partition"_partition.html command can be used to invoke
@@ -93,33 +95,18 @@ specified in different manners via the {file-style} setting, as
discussed below. Only atoms whose initial coordinates should differ
from the current configuration need be specified.
-Conceptually, the initial configuration for the first replica should
-be a state with all the atoms (NEB and non-NEB) having coordinates on
-one side of the energy barrier. A perfect energy minimum is not
-required, since atoms in the first replica experience no spring forces
-from the 2nd replica. Thus the damped dynamics minimization will
-drive the first replica to an energy minimum if it is not already
-there. However, you will typically get better convergence if the
-initial state is already at a minimum. For example, for a system with
-a free surface, the surface should be fully relaxed before attempting
-a NEB calculation.
-
-Likewise, the initial configuration of the final replica should be a
-state with all the atoms (NEB and non-NEB) on the other side of the
-energy barrier. Again, a perfect energy minimum is not required,
-since the atoms in the last replica also experience no spring forces
-from the next-to-last replica, and thus the damped dynamics
-minimization will drive it to an energy minimum.
+Conceptually, the initial and final configurations for the first
+replica should be states on either side of an energy barrier.
As explained below, the initial configurations of intermediate
replicas can be atomic coordinates interpolated in a linear fashion
-between the first and last replicas. This is often adequate state for
+between the first and last replicas. This is often adequate for
simple transitions. For more complex transitions, it may lead to slow
convergence or even bad results if the minimum energy path (MEP, see
below) of states over the barrier cannot be correctly converged to
-from such an initial configuration. In this case, you will want to
-generate initial states for the intermediate replicas that are
-geometrically closer to the MEP and read them in.
+from such an initial path. In this case, you will want to generate
+initial states for the intermediate replicas that are geometrically
+closer to the MEP and read them in.
:line
@@ -135,10 +122,11 @@ is assigned to be a fraction of the distance. E.g. if there are 10
replicas, the 2nd replica will assign a position that is 10% of the
distance along a line between the starting and final point, and the
9th replica will assign a position that is 90% of the distance along
-the line. Note that this procedure to produce consistent coordinates
-across all the replicas, the current coordinates need to be the same
-in all replicas. LAMMPS does not check for this, but invalid initial
-configurations will likely result if it is not the case.
+the line. Note that for this procedure to produce consistent
+coordinates across all the replicas, the current coordinates need to
+be the same in all replicas. LAMMPS does not check for this, but
+invalid initial configurations will likely result if it is not the
+case.
NOTE: The "distance" between the starting and final point is
calculated in a minimum-image sense for a periodic simulation box.
@@ -150,8 +138,8 @@ interpolation is outside the periodic box, the atom will be wrapped
back into the box when the NEB calculation begins.
For a {file-style} setting of {each}, a filename is specified which is
-assumed to be unique to each replica. This can be done by
-using a variable in the filename, e.g.
+assumed to be unique to each replica. This can be done by using a
+variable in the filename, e.g.
variable i equal part
neb 0.0 0.001 1000 500 50 each coords.initial.$i :pre
@@ -198,11 +186,10 @@ The minimizer tolerances for energy and force are set by {etol} and
A non-zero {etol} means that the NEB calculation will terminate if the
energy criterion is met by every replica. The energies being compared
to {etol} do not include any contribution from the inter-replica
-forces, since these are non-conservative. A non-zero {ftol} means
-that the NEB calculation will terminate if the force criterion is met
-by every replica. The forces being compared to {ftol} include the
-inter-replica forces between an atom and its images in adjacent
-replicas.
+nudging forces, since these are non-conservative. A non-zero {ftol}
+means that the NEB calculation will terminate if the force criterion
+is met by every replica. The forces being compared to {ftol} include
+the inter-replica nudging forces.
The maximum number of iterations in each stage is set by {N1} and
{N2}. These are effectively timestep counts since each iteration of
@@ -220,27 +207,27 @@ finding a good energy barrier. {N1} and {N2} must both be multiples
of {Nevery}.
In the first stage of NEB, the set of replicas should converge toward
-the minimum energy path (MEP) of conformational states that transition
-over the barrier. The MEP for a barrier is defined as a sequence of
-3N-dimensional states that cross the barrier at its saddle point, each
-of which has a potential energy gradient parallel to the MEP itself.
-The replica states will also be roughly equally spaced along the MEP
-due to the inter-replica spring force added by the "fix
-neb"_fix_neb.html command.
-
-In the second stage of NEB, the replica with the highest energy
-is selected and the inter-replica forces on it are converted to a
-force that drives its atom coordinates to the top or saddle point of
-the barrier, via the barrier-climbing calculation described in
+a minimum energy path (MEP) of conformational states that transition
+over a barrier. The MEP for a transition is defined as a sequence of
+3N-dimensional states, each of which has a potential energy gradient
+parallel to the MEP itself. The configuration of highest energy along
+a MEP corresponds to a saddle point. The replica states will also be
+roughly equally spaced along the MEP due to the inter-replica nugding
+force added by the "fix neb"_fix_neb.html command.
+
+In the second stage of NEB, the replica with the highest energy is
+selected and the inter-replica forces on it are converted to a force
+that drives its atom coordinates to the top or saddle point of the
+barrier, via the barrier-climbing calculation described in
"(HenkelmanB)"_#HenkelmanB. As before, the other replicas rearrange
themselves along the MEP so as to be roughly equally spaced.
When both stages are complete, if the NEB calculation was successful,
-one of the replicas should be an atomic configuration at the top or
-saddle point of the barrier, the potential energies for the set of
-replicas should represent the energy profile of the barrier along the
-MEP, and the configurations of the replicas should be a sequence of
-configurations along the MEP.
+the configurations of the replicas should be along (close to) the MEP
+and the replica with the highest energy should be an atomic
+configuration at (close to) the saddle point of the transition. The
+potential energies for the set of replicas represents the energy
+profile of the transition along the MEP.
:line
@@ -284,9 +271,9 @@ ID2 x2 y2 z2
...
IDN xN yN zN :pre
-The fields are the atom ID, followed by the x,y,z coordinates.
-The lines can be listed in any order. Additional trailing information
-on the line is OK, such as a comment.
+The fields are the atom ID, followed by the x,y,z coordinates. The
+lines can be listed in any order. Additional trailing information on
+the line is OK, such as a comment.
Note that for a typical NEB calculation you do not need to specify
initial coordinates for very many atoms to produce differing starting
@@ -310,38 +297,54 @@ this case), the print-out to the screen and master log.lammps file
contains a line of output, printed once every {Nevery} timesteps. It
contains the timestep, the maximum force per replica, the maximum
force per atom (in any replica), potential gradients in the initial,
-final, and climbing replicas, the forward and backward energy barriers,
-the total reaction coordinate (RDT), and the normalized reaction
-coordinate and potential energy of each replica.
-
-The "maximum force per replica" is
-the two-norm of the 3N-length force vector for the atoms in each
-replica, maximized across replicas, which is what the {ftol} setting
-is checking against. In this case, N is all the atoms in each
-replica. The "maximum force per atom" is the maximum force component
-of any atom in any replica. The potential gradients are the two-norm
-of the 3N-length force vector solely due to the interaction potential i.e.
-without adding in inter-replica forces. Note that inter-replica forces
-are zero in the initial and final replicas, and only affect
-the direction in the climbing replica. For this reason, the "maximum
-force per replica" is often equal to the potential gradient in the
-climbing replica. In the first stage of NEB, there is no climbing
-replica, and so the potential gradient in the highest energy replica
-is reported, since this replica will become the climbing replica
-in the second stage of NEB.
-
-The "reaction coordinate" (RD) for each
-replica is the two-norm of the 3N-length vector of distances between
-its atoms and the preceding replica's atoms, added to the RD of the
-preceding replica. The RD of the first replica RD1 = 0.0;
-the RD of the final replica RDN = RDT, the total reaction coordinate.
-The normalized RDs are divided by RDT,
-so that they form a monotonically increasing sequence
-from zero to one. When computing RD, N only includes the atoms
-being operated on by the fix neb command.
-
-The forward (reverse) energy barrier is the potential energy of the highest
-replica minus the energy of the first (last) replica.
+final, and climbing replicas, the forward and backward energy
+barriers, the total reaction coordinate (RDT), and the normalized
+reaction coordinate and potential energy of each replica.
+
+The "maximum force per replica" is the two-norm of the 3N-length force
+vector for the atoms in each replica, maximized across replicas, which
+is what the {ftol} setting is checking against. In this case, N is
+all the atoms in each replica. The "maximum force per atom" is the
+maximum force component of any atom in any replica. The potential
+gradients are the two-norm of the 3N-length force vector solely due to
+the interaction potential i.e. without adding in inter-replica
+forces.
+
+The "reaction coordinate" (RD) for each replica is the two-norm of the
+3N-length vector of distances between its atoms and the preceding
+replica's atoms, added to the RD of the preceding replica. The RD of
+the first replica RD1 = 0.0; the RD of the final replica RDN = RDT,
+the total reaction coordinate. The normalized RDs are divided by RDT,
+so that they form a monotonically increasing sequence from zero to
+one. When computing RD, N only includes the atoms being operated on by
+the fix neb command.
+
+The forward (reverse) energy barrier is the potential energy of the
+highest replica minus the energy of the first (last) replica.
+
+Supplementary informations for all replicas can be printed out to the
+screen and master log.lammps file by adding the verbose keyword. These
+informations include the following. The "path angle" (pathangle) for
+the replica i which is the angle between the 3N-length vectors (Ri-1 -
+Ri) and (Ri+1 - Ri) (where Ri is the atomic coordinates of replica
+i). A "path angle" of 180 indicates that replicas i-1, i and i+1 are
+aligned. "angletangrad" is the angle between the 3N-length tangent
+vector and the 3N-length force vector at image i. The tangent vector
+is calculated as in "(HenkelmanA)"_#HenkelmanA for all intermediate
+replicas and at R2 - R1 and RM - RM-1 for the first and last replica,
+respectively. "anglegrad" is the angle between the 3N-length energy
+gradient vector of replica i and that of replica i+1. It is not
+defined for the final replica and reads nan. gradV is the norm of the
+energy gradient of image i. ReplicaForce is the two-norm of the
+3N-length force vector (including nudging forces) for replica i.
+MaxAtomForce is the maximum force component of any atom in replica i.
+
+When a NEB calculation does not converge properly, these suplementary
+informations can help understanding what is going wrong. For instance
+when the path angle becomes accute the definition of tangent used in
+the NEB calculation is questionable and the NEB cannot may diverge
+"(Maras)"_#Maras2.
+
When running on multiple partitions, LAMMPS produces additional log
files for each partition, e.g. log.lammps.0, log.lammps.1, etc. For a
@@ -396,12 +399,16 @@ This command can only be used if LAMMPS was built with the REPLICA
package. See the "Making LAMMPS"_Section_start.html#start_3 section
for more info on packages.
+:line
+
[Related commands:]
-"prd"_prd.html, "temper"_temper.html, "fix
-langevin"_fix_langevin.html, "fix viscous"_fix_viscous.html
+"prd"_prd.html, "temper"_temper.html, "fix langevin"_fix_langevin.html,
+"fix viscous"_fix_viscous.html
-[Default:] none
+[Default:]
+
+none
:line
@@ -414,3 +421,7 @@ langevin"_fix_langevin.html, "fix viscous"_fix_viscous.html
:link(Nakano3)
[(Nakano)] Nakano, Comp Phys Comm, 178, 280-289 (2008).
+
+:link(Maras2)
+[(Maras)] Maras, Trushin, Stukowski, Ala-Nissila, Jonsson,
+Comp Phys Comm, 205, 13-21 (2016)
diff --git a/doc/src/pair_lj_long.txt b/doc/src/pair_lj_long.txt
index d559871f9d47204da4e45347b631ea6583df6982..da9f37b9c324207c0ea62027c7ef8198b04943ce 100644
--- a/doc/src/pair_lj_long.txt
+++ b/doc/src/pair_lj_long.txt
@@ -7,6 +7,7 @@
:line
pair_style lj/long/coul/long command :h3
+pair_style lj/long/coul/long/intel command :h3
pair_style lj/long/coul/long/omp command :h3
pair_style lj/long/coul/long/opt command :h3
pair_style lj/long/tip4p/long command :h3
diff --git a/doc/src/pair_lj_sf.txt b/doc/src/pair_lj_sf.txt
deleted file mode 100644
index 65e28b6f51a9d084ffe6e3773a945ca029b553ea..0000000000000000000000000000000000000000
--- a/doc/src/pair_lj_sf.txt
+++ /dev/null
@@ -1,114 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Section_commands.html#comm)
-
-:line
-
-pair_style lj/sf command :h3
-pair_style lj/sf/omp command :h3
-
-[Syntax:]
-
-pair_style lj/sf cutoff :pre
-
-cutoff = global cutoff for Lennard-Jones interactions (distance units) :ul
-
-[Examples:]
-
-pair_style lj/sf 2.5
-pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.0 3.0 :pre
-
-[Description:]
-
-Style {lj/sf} computes a truncated and force-shifted LJ interaction
-(Shifted Force Lennard-Jones), so that both the potential and the
-force go continuously to zero at the cutoff "(Toxvaerd)"_#Toxvaerd:
-
-:c,image(Eqs/pair_lj_sf.jpg)
-
-The following coefficients must be defined for each pair of atoms
-types via the "pair_coeff"_pair_coeff.html command as in the examples
-above, or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html
-commands, or by mixing as described below:
-
-epsilon (energy units)
-sigma (distance units)
-cutoff (distance units) :ul
-
-The last coefficient is optional. If not specified, the global
-LJ cutoff specified in the pair_style command is used.
-
-:line
-
-Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
-functionally the same as the corresponding style without the suffix.
-They have been optimized to run faster, depending on your available
-hardware, as discussed in "Section 5"_Section_accelerate.html
-of the manual. The accelerated styles take the same arguments and
-should produce the same results, except for round-off and precision
-issues.
-
-These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
-USER-OMP and OPT packages, respectively. They are only enabled if
-LAMMPS was built with those packages. See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
-
-You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the "-suffix command-line
-switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
-use the "suffix"_suffix.html command in your input script.
-
-See "Section 5"_Section_accelerate.html of the manual for
-more instructions on how to use the accelerated styles effectively.
-
-:line
-
-[Mixing, shift, table, tail correction, restart, rRESPA info]:
-
-For atom type pairs I,J and I != J, the epsilon and sigma
-coefficients and cutoff distance for this pair style can be mixed.
-Rin is a cutoff value and is mixed like the cutoff. The
-default mix value is {geometric}. See the "pair_modify" command for
-details.
-
-The "pair_modify"_pair_modify.html shift option is not relevant for
-this pair style, since the pair interaction goes to 0.0 at the cutoff.
-
-The "pair_modify"_pair_modify.html table option is not relevant
-for this pair style.
-
-This pair style does not support the "pair_modify"_pair_modify.html
-tail option for adding long-range tail corrections to energy and
-pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.
-
-This pair style writes its information to "binary restart
-files"_restart.html, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-
-This pair style can only be used via the {pair} keyword of the
-"run_style respa"_run_style.html command. It does not support the
-{inner}, {middle}, {outer} keywords.
-
-:line
-
-[Restrictions:]
-
-This pair style is part of the USER-MISC package. It is only enabled
-if LAMMPS was built with that package. See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
-
-[Related commands:]
-
-"pair_coeff"_pair_coeff.html
-
-[Default:] none
-
-:line
-
-:link(Toxvaerd)
-[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
diff --git a/doc/src/pair_lj_smooth_linear.txt b/doc/src/pair_lj_smooth_linear.txt
index 8b9b9aa5faaa66f1aaad1fbad1fd99bdc4c7207b..a48c441f54381cd3bd6630bdb7c3012e77a33d9b 100644
--- a/doc/src/pair_lj_smooth_linear.txt
+++ b/doc/src/pair_lj_smooth_linear.txt
@@ -11,26 +11,26 @@ pair_style lj/smooth/linear/omp command :h3
[Syntax:]
-pair_style lj/smooth/linear Rc :pre
+pair_style lj/smooth/linear cutoff :pre
-Rc = cutoff for lj/smooth/linear interactions (distance units) :ul
+cutoff = global cutoff for Lennard-Jones interactions (distance units) :ul
[Examples:]
-pair_style lj/smooth/linear 5.456108274435118
-pair_coeff * * 0.7242785984051078 2.598146797350056
-pair_coeff 1 1 20.0 1.3 9.0 :pre
+pair_style lj/smooth/linear 2.5
+pair_coeff * * 1.0 1.0
+pair_coeff 1 1 0.3 3.0 9.0 :pre
[Description:]
-Style {lj/smooth/linear} computes a LJ interaction that combines the
-standard 12/6 Lennard-Jones function and subtracts a linear term that
-includes the cutoff distance Rc, as in this formula:
+Style {lj/smooth/linear} computes a truncated and force-shifted LJ
+interaction (aka Shifted Force Lennard-Jones) that combines the
+standard 12/6 Lennard-Jones function and subtracts a linear term based
+on the cutoff distance, so that both, the potential and the force, go
+continuously to zero at the cutoff Rc "(Toxvaerd)"_#Toxvaerd:
:c,image(Eqs/pair_lj_smooth_linear.jpg)
-At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.
-
The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples
above, or in the data file or restart files read by the
@@ -41,8 +41,8 @@ epsilon (energy units)
sigma (distance units)
cutoff (distance units) :ul
-The last coefficient is optional. If not specified, the global value
-for Rc is used.
+The last coefficient is optional. If not specified, the global
+LJ cutoff specified in the pair_style command is used.
:line
@@ -76,10 +76,11 @@ and cutoff distance can be mixed. The default mix value is geometric.
See the "pair_modify" command for details.
This pair style does not support the "pair_modify"_pair_modify.html
-shift option for the energy of the pair interaction.
+shift option for the energy of the pair interaction, since it goes
+to 0.0 at the cutoff by construction.
-The "pair_modify"_pair_modify.html table option is not relevant for
-this pair style.
+The "pair_modify"_pair_modify.html table option is not relevant
+for this pair style.
This pair style does not support the "pair_modify"_pair_modify.html
tail option for adding long-range tail corrections to energy and
@@ -103,3 +104,8 @@ This pair style can only be used via the {pair} keyword of the
"pair_coeff"_pair_coeff.html, "pair lj/smooth"_pair_lj_smooth.html
[Default:] none
+
+:line
+
+:link(Toxvaerd)
+[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
diff --git a/doc/src/pair_reaxc.txt b/doc/src/pair_reaxc.txt
index 76a8e6fd5c4a2b27e6352f9c6abb53d838bcfc6b..cfa88673d7a4b4b129775748013b89dced4fbc50 100644
--- a/doc/src/pair_reaxc.txt
+++ b/doc/src/pair_reaxc.txt
@@ -8,6 +8,7 @@
pair_style reax/c command :h3
pair_style reax/c/kk command :h3
+pair_style reax/c/omp command :h3
[Syntax:]
diff --git a/doc/src/pair_vashishta.txt b/doc/src/pair_vashishta.txt
index 902e6012f860a0a5dd613d935a2eacfa154b5346..9c275a61d39bbc4756e15bd8124a49c89e9f54fe 100644
--- a/doc/src/pair_vashishta.txt
+++ b/doc/src/pair_vashishta.txt
@@ -7,6 +7,7 @@
:line
pair_style vashishta command :h3
+pair_style vashishta/gpu command :h3
pair_style vashishta/omp command :h3
pair_style vashishta/kk command :h3
pair_style vashishta/table command :h3
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 538e2a7268c2a3c8bcf3a082a2b8a4022ef9cef8..2c1b20f4d3c847f92bd997bb77626d9826d54933 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -49,7 +49,6 @@ Pair Styles :h1
pair_lj_cubic
pair_lj_expand
pair_lj_long
- pair_lj_sf
pair_lj_smooth
pair_lj_smooth_linear
pair_lj_soft
diff --git a/doc/src/set.txt b/doc/src/set.txt
index 6b59bf1332c2868bd63e256c76bd6949f76ddfcf..14460c9741ea933e5ba8905a002c1e29754d89e6 100644
--- a/doc/src/set.txt
+++ b/doc/src/set.txt
@@ -80,6 +80,7 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
value can be an atom-style variable (see below)
{image} nx ny nz
nx,ny,nz = which periodic image of the simulation box the atom is in
+ any of nx,ny,nz can be an atom-style variable (see below)
{bond} value = bond type for all bonds between selected atoms
{angle} value = angle type for all angles between selected atoms
{dihedral} value = dihedral type for all dihedrals between selected atoms
@@ -363,9 +364,8 @@ A value of -1 means subtract 1 box length to get the true value.
LAMMPS updates these flags as atoms cross periodic boundaries during
the simulation. The flags can be output with atom snapshots via the
"dump"_dump.html command. If a value of NULL is specified for any of
-nx,ny,nz, then the current image value for that dimension is
-unchanged. For non-periodic dimensions only a value of 0 can be
-specified. This keyword does not allow use of atom-style variables.
+nx,ny,nz, then the current image value for that dimension is unchanged.
+For non-periodic dimensions only a value of 0 can be specified.
This command can be useful after a system has been equilibrated and
atoms have diffused one or more box lengths in various directions.
This command can then reset the image values for atoms so that they
diff --git a/doc/src/special_bonds.txt b/doc/src/special_bonds.txt
index 6924b321a044652d5a469348cfa803e92e243f09..6a661015bda73c2837da23095afe3c567f37d330 100644
--- a/doc/src/special_bonds.txt
+++ b/doc/src/special_bonds.txt
@@ -65,7 +65,13 @@ sense to define permanent bonds between atoms that interact via these
potentials, though such bonds may exist elsewhere in your system,
e.g. when using the "pair_style hybrid"_pair_hybrid.html command.
Thus LAMMPS ignores special_bonds settings when manybody potentials
-are calculated.
+are calculated. Please note, that the existence of explicit bonds
+for atoms that are described by a manybody potential will alter the
+neigborlist and thus can render the computation of those interactions
+invalid, since those pairs are not only used to determine direct
+pairwise interactions but also neighbors of neighbors and more.
+The recommended course of action is to remove such bonds, or - if
+that is not possible - use a special bonds setting of 1.0 1.0 1.0.
NOTE: Unlike some commands in LAMMPS, you cannot use this command
multiple times in an incremental fashion: e.g. to first set the LJ
diff --git a/examples/USER/cgdna/util/generate.py b/examples/USER/cgdna/util/generate.py
index d5a74e9bf7f85fb7d0f9742f4c1b7895c2ce1aca..eb97f482ccd167c3334a7fe8bfd7f3313231696d 100644
--- a/examples/USER/cgdna/util/generate.py
+++ b/examples/USER/cgdna/util/generate.py
@@ -14,7 +14,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
- Contributing author: Oliver Henrich (EPCC, University of Edinburgh)
+ Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
------------------------------------------------------------------------- */
"""
diff --git a/examples/USER/misc/cnp/Cu_Mishin1.eam b/examples/USER/misc/cnp/Cu_Mishin1.eam
new file mode 100644
index 0000000000000000000000000000000000000000..8ea788b16d995cb3682ea620157c565f16e57edf
--- /dev/null
+++ b/examples/USER/misc/cnp/Cu_Mishin1.eam
@@ -0,0 +1,30009 @@
+#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#
+# Mishin Cu EAM1 PRB(2001)63:224106
+# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com
+1 Cu
+10001 0.00016401626143851118 10001 0.00089991000899910004 5.50678999999999962967
+1 63.54999999999999715783 3.61500000000000021316 FCC
+0.00000499999999981071
+-0.00174266214468410396
+-0.00348892099090747365
+-0.00523377758263166015
+-0.00697723296321983710
+-0.00871928817543166090
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diff --git a/examples/USER/misc/cnp/in.cnp b/examples/USER/misc/cnp/in.cnp
new file mode 100644
index 0000000000000000000000000000000000000000..2c71441483b90163ae5d56a34711260d82879d08
--- /dev/null
+++ b/examples/USER/misc/cnp/in.cnp
@@ -0,0 +1,51 @@
+# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal
+
+# Initialization
+units metal
+boundary p p p
+atom_style atomic
+
+# create simulation box and system
+lattice fcc 3.615 origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0
+region mdbox block 0 3 0.0 14.0 0 84 units lattice
+region system block 0 3 1.1 13.1 0 84 units lattice
+create_box 2 mdbox
+create_atoms 1 region system
+
+# Define atoms mass and force field
+mass * 63.54
+pair_style eam/alloy
+pair_coeff * * Cu_Mishin1.eam Cu Cu
+
+# Delete a plane of atoms along the z direction to generate a partial dislocation
+region dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice
+delete_atoms region dislocation_atoms
+region quarter_up block 0 3 7 11 0 84 units lattice
+group middle region quarter_up
+
+# specify simulation parameters
+timestep 0.004
+
+# Relax configuration using conjugate gradient
+#min_style cg
+#minimize 1.0e-4 1.0e-6 100 1000
+
+# Setup calculations
+compute 1 all cnp/atom 3.086
+compute 2 all cna/atom 3.086
+compute 3 all centro/atom fcc
+compute 4 all coord/atom cutoff 3.086
+dump 1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4
+
+### Set up thermo display
+thermo 10
+thermo_style custom step atoms temp press pe ke etotal
+
+# Relax the system performing a langevin dynamics (freeze motion along y 111 direction)
+fix 1 all nve
+fix 2 all langevin 50 1 0.1 699483
+fix 3 all setforce NULL 0.0 NULL
+fix 4 middle setforce 0.0 0.0 0.0
+run 100
+unfix 4
+run 200
diff --git a/examples/USER/misc/cnp/log.31May17.cnp.g++.4 b/examples/USER/misc/cnp/log.31May17.cnp.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..d86d0b56001b53fa5cf765d248b4bb3d52469a50
--- /dev/null
+++ b/examples/USER/misc/cnp/log.31May17.cnp.g++.4
@@ -0,0 +1,185 @@
+LAMMPS (19 May 2017)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
+ using 1 OpenMP thread(s) per MPI task
+# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal
+
+# Initialization
+units metal
+boundary p p p
+atom_style atomic
+
+# create simulation box and system
+lattice fcc 3.615 origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0
+Lattice spacing in x,y,z = 5.90327 6.26136 5.11238
+region mdbox block 0 3 0.0 14.0 0 84 units lattice
+region system block 0 3 1.1 13.1 0 84 units lattice
+create_box 2 mdbox
+Created orthogonal box = (0 0 0) to (17.7098 87.6591 429.44)
+ 1 by 1 by 4 MPI processor grid
+create_atoms 1 region system
+Created 48384 atoms
+
+# Define atoms mass and force field
+mass * 63.54
+pair_style eam/alloy
+pair_coeff * * Cu_Mishin1.eam Cu Cu
+
+# Delete a plane of atoms along the z direction to generate a partial dislocation
+region dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice
+delete_atoms region dislocation_atoms
+Deleted 76 atoms, new total = 48308
+region quarter_up block 0 3 7 11 0 84 units lattice
+group middle region quarter_up
+16080 atoms in group middle
+
+# specify simulation parameters
+timestep 0.004
+
+# Relax configuration using conjugate gradient
+#min_style cg
+#minimize 1.0e-4 1.0e-6 100 1000
+
+# Setup calculations
+compute 1 all cnp/atom 3.086
+compute 2 all cna/atom 3.086
+compute 3 all centro/atom fcc
+compute 4 all coord/atom cutoff 3.086
+dump 1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4
+
+### Set up thermo display
+thermo 10
+thermo_style custom step atoms temp press pe ke etotal
+
+# Relax the system performing a langevin dynamics (freeze motion along y 111 direction)
+fix 1 all nve
+fix 2 all langevin 50 1 0.1 699483
+fix 3 all setforce NULL 0.0 NULL
+fix 4 middle setforce 0.0 0.0 0.0
+run 100
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7.50679
+ ghost atom cutoff = 7.50679
+ binsize = 3.75339, bins = 5 24 115
+ 5 neighbor lists, perpetual/occasional/extra = 1 4 0
+ (1) pair eam/alloy, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) compute cnp/atom, occasional
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+ (3) compute cna/atom, occasional
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+ (4) compute centro/atom, occasional
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+ (5) compute coord/atom, occasional
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes
+Step Atoms Temp Press PotEng KinEng TotEng
+ 0 48308 0 -3388.0911 -169746.07 0 -169746.07
+ 10 48308 7.35092 -3091.0864 -169715.96 45.900393 -169670.05
+ 20 48308 9.9162268 -2822.7045 -169678.51 61.918604 -169616.59
+ 30 48308 12.351316 -2726.7195 -169666.35 77.123716 -169589.23
+ 40 48308 13.302856 -2703.586 -169662.9 83.06529 -169579.83
+ 50 48308 12.782228 -2706.8662 -169662.36 79.814401 -169582.55
+ 60 48308 12.198179 -2772.4206 -169670.02 76.167503 -169593.86
+ 70 48308 10.663322 -2841.3384 -169677.48 66.583595 -169610.9
+ 80 48308 9.1169804 -2932.3896 -169687.85 56.927974 -169630.92
+ 90 48308 7.2905076 -3029.9433 -169699.09 45.523167 -169653.56
+ 100 48308 5.4063635 -3139.4496 -169711.65 33.758252 -169677.89
+Loop time of 10.9003 on 4 procs for 100 steps with 48308 atoms
+
+Performance: 3.171 ns/day, 7.570 hours/ns, 9.174 timesteps/s
+31.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 9.8764 | 9.9587 | 10.021 | 1.6 | 91.36
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.1232 | 0.18385 | 0.26683 | 12.1 | 1.69
+Output | 0.45385 | 0.45451 | 0.45634 | 0.2 | 4.17
+Modify | 0.25026 | 0.2537 | 0.25744 | 0.5 | 2.33
+Other | | 0.04949 | | | 0.45
+
+Nlocal: 12077 ave 12096 max 12020 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost: 14204 ave 14261 max 14109 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs: 814050 ave 818584 max 809212 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+FullNghs: 1.6281e+06 ave 1.63296e+06 max 1.61808e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 6512400
+Ave neighs/atom = 134.81
+Neighbor list builds = 0
+Dangerous builds = 0
+unfix 4
+run 200
+Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes
+Step Atoms Temp Press PotEng KinEng TotEng
+ 100 48308 5.4063635 -3139.4496 -169711.65 33.758252 -169677.89
+ 110 48308 15.260795 -2793.119 -169677.24 95.290993 -169581.95
+ 120 48308 18.548656 -2433.1584 -169624.79 115.82096 -169508.97
+ 130 48308 22.15831 -2276.626 -169604.28 138.36025 -169465.92
+ 140 48308 24.393841 -2208.1771 -169596.16 152.31929 -169443.84
+ 150 48308 24.797558 -2173.3145 -169591.43 154.84016 -169436.59
+ 160 48308 24.73371 -2188.909 -169593.08 154.44148 -169438.64
+ 170 48308 24.128467 -2220.3404 -169596.96 150.66225 -169446.29
+ 180 48308 22.975708 -2275.1244 -169602.72 143.46422 -169459.26
+ 190 48308 21.936324 -2348.3762 -169610.59 136.97413 -169473.61
+ 200 48308 20.516249 -2432.8447 -169619.98 128.10694 -169491.87
+ 210 48308 19.000566 -2510.2915 -169628.58 118.64276 -169509.93
+ 220 48308 17.490407 -2597.299 -169638.24 109.21307 -169529.03
+ 230 48308 16.062482 -2684.1203 -169648.31 100.29687 -169548.01
+ 240 48308 14.360342 -2768.2313 -169657.7 89.668411 -169568.03
+ 250 48308 12.802315 -2852.6965 -169666.99 79.939831 -169587.05
+ 260 48308 11.258205 -2944.4533 -169677.52 70.298142 -169607.23
+ 270 48308 9.6159129 -3038.6304 -169688.06 60.043393 -169628.02
+ 280 48308 7.972425 -3129.0826 -169698.03 49.781176 -169648.25
+ 290 48308 6.3752377 -3219.2054 -169708.23 39.808067 -169668.42
+ 300 48308 4.7374688 -3306.1468 -169718.27 29.58156 -169688.69
+Loop time of 23.0164 on 4 procs for 200 steps with 48308 atoms
+
+Performance: 3.003 ns/day, 7.992 hours/ns, 8.689 timesteps/s
+31.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 20.221 | 20.423 | 20.57 | 3.1 | 88.73
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.27748 | 0.42603 | 0.62832 | 21.4 | 1.85
+Output | 1.5454 | 1.5473 | 1.5529 | 0.3 | 6.72
+Modify | 0.48886 | 0.49773 | 0.50842 | 1.1 | 2.16
+Other | | 0.1221 | | | 0.53
+
+Nlocal: 12077 ave 12096 max 12020 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost: 14204 ave 14261 max 14109 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs: 814094 ave 818584 max 809212 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+FullNghs: 1.62852e+06 ave 1.63296e+06 max 1.61892e+06 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 6514094
+Ave neighs/atom = 134.845
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:35
diff --git a/examples/USER/misc/grem/lj-temper/0/log.lammps.0 b/examples/USER/misc/grem/lj-temper/0/log.lammps.0
index 22998f8893f6cd99a109ec1ed1a2f7e7cc9aba6a..1c1aaaf0420f099c9ab90e0d12d822d1e375f8c1 100644
--- a/examples/USER/misc/grem/lj-temper/0/log.lammps.0
+++ b/examples/USER/misc/grem/lj-temper/0/log.lammps.0
@@ -16,10 +16,6 @@ read_data 0/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 100
-thermo_style custom step temp pe etotal press vol
-timestep 1.0
-
fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 900 -.03 -30000 fxnpt
+
+thermo 10
+thermo_style custom step temp f_fxgREM pe etotal press vol
thermo_modify press fxgREM_press
+timestep 1.0
temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
temper/grem 10000 100 900 fxgREM fxnpt 10294 98392
Neighbor list info ...
- 1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
- binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.38195 Mbytes
-Step Temp PotEng TotEng Press Volume
- 0 299.42262 -3416.9 -2971.5315 134.01052 11328.967
- 100 294.63941 -3417.2566 -2979.0028 164.62038 11328.996
- 200 302.86941 -3421.7405 -2971.2452 116.35909 11329.199
- 300 297.43413 -3417.6882 -2975.2774 143.60143 11329.666
- 400 300.1465 -3421.466 -2975.0208 108.02406 11330.366
- 500 300.2847 -3419.7205 -2973.0698 51.93802 11331.264
- 600 297.98642 -3416.0758 -2972.8436 102.67264 11332.303
- 700 308.88819 -3423.7386 -2964.2908 -84.991092 11333.461
- 800 300.03002 -3418.2447 -2971.9728 61.530839 11334.623
- 900 294.38296 -3416.7286 -2978.8563 59.4512 11336.02
- 1000 301.55478 -3419.3685 -2970.8287 -70.828164 11337.415
- 1100 304.76191 -3420.01 -2966.6997 -46.02246 11338.757
- 1200 300.87935 -3418.357 -2970.8218 -27.557375 11340.179
- 1300 297.90925 -3416.7586 -2973.6412 27.202549 11341.647
- 1400 304.0426 -3421.0828 -2968.8425 -150.93733 11343.177
- 1500 293.50425 -3416.0019 -2979.4366 -32.703088 11344.538
- 1600 298.70817 -3416.4247 -2972.1189 -111.16189 11345.702
- 1700 293.12426 -3415.1528 -2979.1527 -12.438698 11346.701
- 1800 289.23529 -3413.4211 -2983.2055 -27.234713 11347.494
- 1900 292.62679 -3415.5324 -2980.2722 -121.80014 11347.911
- 2000 295.3705 -3415.4594 -2976.1182 -118.35918 11347.97
- 2100 288.3131 -3411.9071 -2983.0632 11.471141 11347.887
- 2200 312.55009 -3422.4761 -2957.5815 -294.72858 11347.644
- 2300 285.92437 -3414.5956 -2989.3047 -43.986075 11346.986
- 2400 300.19294 -3419.6619 -2973.1476 -153.30034 11346.114
- 2500 295.61459 -3415.1159 -2975.4116 20.33969 11344.962
- 2600 297.71268 -3415.7827 -2972.9577 -52.926913 11343.679
- 2700 298.56462 -3417.9995 -2973.9072 -131.29953 11342.271
- 2800 286.03931 -3410.6373 -2985.1754 164.72078 11340.629
- 2900 290.70577 -3411.5311 -2979.1283 143.13209 11338.97
- 3000 303.332 -3415.7792 -2964.5958 -49.330701 11337.303
- 3100 301.73339 -3417.0188 -2968.2132 -8.5041565 11335.568
- 3200 313.04988 -3423.077 -2957.439 -122.70098 11333.927
- 3300 286.09745 -3408.4061 -2982.8579 353.68123 11332.253
- 3400 303.00349 -3413.2328 -2962.5381 231.93254 11330.816
- 3500 308.79241 -3417.4556 -2958.1503 91.741468 11329.674
- 3600 287.41302 -3407.5431 -2980.038 543.23683 11329.043
- 3700 294.17479 -3407.5416 -2969.9788 449.07447 11329.318
- 3800 289.81831 -3405.492 -2974.4092 576.60121 11330.443
- 3900 295.40157 -3408.4609 -2969.0734 451.50877 11332.572
- 4000 287.71309 -3402.6497 -2974.6982 573.42617 11335.583
- 4100 290.02657 -3403.0786 -2971.686 527.71502 11339.534
- 4200 297.74424 -3409.8018 -2966.9298 277.40905 11344.404
- 4300 292.06583 -3402.1684 -2967.7426 444.89069 11349.944
- 4400 300.74402 -3406.2366 -2958.9027 139.09782 11356.223
- 4500 295.14988 -3402.5929 -2963.5798 173.91619 11362.896
- 4600 299.82229 -3402.1676 -2956.2047 114.51482 11369.919
- 4700 299.72789 -3400.7608 -2954.9383 83.204669 11377.21
- 4800 292.34822 -3393.2268 -2958.3809 161.50646 11384.622
- 4900 298.32652 -3395.3712 -2951.6331 29.917068 11392.178
- 5000 293.0855 -3395.7079 -2959.7654 -67.018003 11399.715
- 5100 302.58088 -3398.1836 -2948.1175 -214.79018 11407.054
- 5200 302.00186 -3395.3231 -2946.1182 -305.62771 11413.967
- 5300 308.44521 -3396.6926 -2937.9037 -455.80177 11420.397
- 5400 305.55347 -3392.9576 -2938.4699 -464.74116 11426.162
- 5500 306.15731 -3393.3834 -2937.9976 -453.93342 11431.122
- 5600 300.86617 -3390.7578 -2943.2421 -413.36436 11435.339
- 5700 311.4673 -3395.9418 -2932.6578 -637.62795 11438.796
- 5800 302.31851 -3388.9636 -2939.2877 -501.87858 11441.318
- 5900 315.93456 -3400.2717 -2930.343 -753.56358 11443.043
- 6000 304.69067 -3391.9711 -2938.7668 -477.72322 11443.646
- 6100 311.80005 -3393.0048 -2929.2259 -633.56098 11443.351
- 6200 307.36579 -3391.6406 -2934.4573 -532.82298 11442.106
- 6300 302.7084 -3389.8455 -2939.5897 -490.38666 11439.901
- 6400 306.78573 -3392.1276 -2935.807 -547.43007 11436.8
- 6500 304.23179 -3388.17 -2935.6483 -348.52993 11432.753
- 6600 296.7094 -3385.8464 -2944.5136 -201.5605 11428.01
- 6700 313.3959 -3395.26 -2929.1073 -415.82786 11422.724
- 6800 316.4072 -3399.1224 -2928.4906 -496.33753 11416.786
- 6900 302.56547 -3389.7698 -2939.7266 -80.175542 11410.218
- 7000 299.36836 -3387.708 -2942.4203 128.86864 11403.334
- 7100 309.39575 -3396.2826 -2936.0798 -53.969342 11396.555
- 7200 324.25215 -3405.3158 -2923.0153 -227.25827 11389.761
- 7300 305.99737 -3393.6219 -2938.474 235.46369 11382.905
- 7400 317.73948 -3402.1318 -2929.5184 21.699572 11376.471
- 7500 315.75908 -3400.7608 -2931.0931 148.23486 11370.37
- 7600 311.46203 -3401.9952 -2938.7191 182.85745 11364.81
- 7700 309.3606 -3403.1221 -2942.9717 257.80591 11359.711
- 7800 300.78232 -3397.6295 -2950.2386 440.63834 11355.144
- 7900 306.59047 -3402.2326 -2946.2025 287.86462 11351.377
- 8000 311.28944 -3406.6966 -2943.6772 268.88617 11348.336
- 8100 299.93421 -3405.6032 -2959.4738 356.79664 11346.007
- 8200 302.26336 -3406.5846 -2956.9908 246.8694 11344.383
- 8300 294.27353 -3406.1343 -2968.4247 428.02411 11343.38
- 8400 273.01304 -3396.291 -2990.2048 712.6039 11343.239
- 8500 294.90301 -3407.461 -2968.8151 259.18716 11344.147
- 8600 295.43347 -3410.2779 -2970.8431 127.32619 11345.636
- 8700 285.2568 -3407.4342 -2983.1364 223.78377 11347.458
- 8800 296.45048 -3413.1605 -2972.2128 61.542232 11349.754
- 8900 306.82798 -3417.5232 -2961.1398 -170.00394 11352.317
- 9000 287.0527 -3408.5483 -2981.5791 46.683648 11354.612
- 9100 296.30539 -3414.6325 -2973.9007 -222.07876 11356.77
- 9200 300.16761 -3415.9641 -2969.4875 -218.94764 11358.601
- 9300 310.01596 -3418.7396 -2957.6143 -409.04518 11360.094
- 9400 293.6059 -3411.4846 -2974.768 -112.34303 11361.015
- 9500 306.2565 -3416.0499 -2960.5165 -230.75414 11361.667
- 9600 298.77172 -3410.0086 -2965.6083 -160.9185 11361.994
- 9700 287.60936 -3408.4236 -2980.6264 -50.45167 11361.936
- 9800 298.13818 -3413.9967 -2970.5387 -252.57086 11361.537
- 9900 292.93826 -3411.9851 -2976.2616 -152.45548 11360.629
- 10000 286.02579 -3405.9303 -2980.4887 67.188883 11359.503
-Loop time of 3.25987 on 1 procs for 10000 steps with 500 atoms
+ binsize = 3.5, bins = 7 7 7
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume
+ 0 299.42262 102.507 -3416.9 -2971.5315 134.01052 11328.967
+ 10 305.01315 102.57259 -3419.0863 -2965.4023 52.103984 11328.968
+ 20 309.92197 102.64755 -3421.585 -2960.5996 -26.370593 11328.97
+ 30 311.99962 102.71885 -3423.9618 -2959.886 -76.248163 11328.972
+ 40 310.18839 102.69518 -3423.1727 -2961.791 -52.274449 11328.972
+ 50 305.15121 102.6302 -3421.0067 -2967.1174 16.259045 11328.972
+ 60 299.39836 102.5938 -3419.7932 -2974.4609 80.723613 11328.972
+ 70 295.2947 102.55104 -3418.3682 -2979.1397 134.53808 11328.974
+ 80 293.51832 102.50438 -3416.8126 -2980.2263 170.69406 11328.978
+ 90 293.4313 102.51498 -3417.1659 -2980.7091 170.93297 11328.985
+ 100 294.63941 102.5177 -3417.2566 -2979.0028 164.62038 11328.996
+ 110 297.25348 102.56555 -3418.8518 -2976.7098 131.78524 11329.01
+ 120 300.50388 102.60344 -3420.1147 -2973.138 98.057487 11329.026
+ 130 302.95328 102.6409 -3421.3632 -2970.7432 69.182017 11329.044
+ 140 304.05933 102.70523 -3423.5076 -2971.2424 38.480693 11329.064
+ 150 304.21872 102.71956 -3423.9853 -2971.483 33.117628 11329.084
+ 160 304.38371 102.70642 -3423.5475 -2970.7998 39.859883 11329.105
+ 170 304.80117 102.70106 -3423.3687 -2970.0001 43.810288 11329.127
+ 180 305.13983 102.71028 -3423.6759 -2969.8035 46.007676 11329.15
+ 190 304.94578 102.68774 -3422.9246 -2969.3408 69.449779 11329.173
+ 200 302.86941 102.65221 -3421.7405 -2971.2452 116.35909 11329.199
+ 210 297.662 102.5571 -3418.57 -2975.8203 210.54052 11329.226
+ 220 290.84972 102.4888 -3416.2934 -2983.6765 300.40584 11329.257
+ 230 286.66935 102.40548 -3413.5161 -2987.1171 365.46428 11329.294
+ 240 288.43119 102.42846 -3414.2821 -2985.2626 333.78695 11329.338
+ 250 295.9831 102.53577 -3417.8591 -2977.6067 218.31479 11329.388
+ 260 305.50936 102.66938 -3422.3128 -2967.8908 75.635176 11329.443
+ 270 311.52891 102.76931 -3425.6438 -2962.2682 -26.093631 11329.498
+ 280 311.04895 102.75023 -3425.0078 -2962.346 -28.116138 11329.554
+ 290 305.15136 102.64834 -3421.6115 -2967.722 47.657742 11329.609
+ 300 297.43413 102.53064 -3417.6882 -2975.2774 143.60143 11329.666
+ 310 292.00918 102.45991 -3415.3303 -2980.9888 202.75098 11329.725
+ 320 291.38867 102.45449 -3415.1495 -2981.731 200.97437 11329.788
+ 330 294.86583 102.51948 -3417.316 -2978.7254 144.54327 11329.854
+ 340 299.07345 102.62717 -3420.9058 -2976.0567 71.367848 11329.924
+ 350 301.19767 102.64391 -3421.4636 -2973.4549 53.019075 11329.994
+ 360 301.40218 102.64706 -3421.5686 -2973.2557 57.550459 11330.066
+ 370 301.60343 102.63439 -3421.1465 -2972.5342 71.264067 11330.139
+ 380 302.3767 102.66604 -3422.2013 -2972.4389 65.704342 11330.213
+ 390 302.18634 102.66324 -3422.1079 -2972.6286 79.588346 11330.289
+ 400 300.1465 102.64398 -3421.466 -2975.0208 108.02406 11330.366
+ 410 297.66938 102.55498 -3418.4992 -2975.7385 159.37689 11330.446
+ 420 296.70991 102.52861 -3417.6203 -2976.2868 170.02926 11330.528
+ 430 297.60515 102.52266 -3417.4218 -2974.7567 154.72136 11330.614
+ 440 299.48021 102.57498 -3419.166 -2973.7119 108.67344 11330.703
+ 450 301.07427 102.60725 -3420.2418 -2972.4166 73.295179 11330.793
+ 460 302.09454 102.59522 -3419.8407 -2970.498 61.278464 11330.886
+ 470 302.70993 102.61648 -3420.5493 -2970.2912 41.512266 11330.979
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+Loop time of 2.50279 on 1 procs for 10000 steps with 500 atoms
-Performance: 265.041 ns/day, 0.091 hours/ns, 3067.606 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.215 ns/day, 0.070 hours/ns, 3995.539 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.5777 | 2.5777 | 2.5777 | 0.0 | 79.07
-Bond | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.02
-Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.59
-Comm | 0.088224 | 0.088224 | 0.088224 | 0.0 | 2.71
-Output | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03
-Modify | 0.33808 | 0.33808 | 0.33808 | 0.0 | 10.37
-Other | | 0.2349 | | | 7.20
+Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 82.08
+Bond | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.03
+Neigh | 0.015478 | 0.015478 | 0.015478 | 0.0 | 0.62
+Comm | 0.07215 | 0.07215 | 0.07215 | 0.0 | 2.88
+Output | 0.0074148 | 0.0074148 | 0.0074148 | 0.0 | 0.30
+Modify | 0.23494 | 0.23494 | 0.23494 | 0.0 | 9.39
+Other | | 0.1177 | | | 4.70
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@ Neighbor list builds = 20
Dangerous builds = 0
#write_data ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff --git a/examples/USER/misc/grem/lj-temper/1/log.lammps.1 b/examples/USER/misc/grem/lj-temper/1/log.lammps.1
index 8b12a2c318b10c519328746581e2cf828e086afc..3241f17a5cca70ef71e219a6b95aa495c768aa61 100644
--- a/examples/USER/misc/grem/lj-temper/1/log.lammps.1
+++ b/examples/USER/misc/grem/lj-temper/1/log.lammps.1
@@ -16,10 +16,6 @@ read_data 1/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 100
-thermo_style custom step temp pe etotal press vol
-timestep 1.0
-
fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 910 -.03 -30000 fxnpt
+
+thermo 10
+thermo_style custom step temp f_fxgREM pe etotal press vol
thermo_modify press fxgREM_press
+timestep 1.0
temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
temper/grem 10000 100 910 fxgREM fxnpt 10294 98392
Neighbor list info ...
- 1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
- binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.38334 Mbytes
-Step Temp PotEng TotEng Press Volume
- 0 288.55656 -3406.7669 -2977.5609 178.123 11354.789
- 100 292.15244 -3406.6138 -2972.0592 101.11822 11354.9
- 200 284.76856 -3403.8146 -2980.243 229.78409 11355.232
- 300 292.70849 -3408.8867 -2973.505 148.33374 11355.918
- 400 300.34739 -3407.488 -2960.744 182.63695 11357.028
- 500 285.96923 -3401.9081 -2976.5506 276.3915 11358.563
- 600 307.70286 -3413.8121 -2956.1274 -99.74504 11360.502
- 700 282.68114 -3402.3696 -2981.9028 215.37371 11362.639
- 800 296.16373 -3406.3812 -2965.8601 17.480161 11365.099
- 900 295.1242 -3403.489 -2964.5141 139.94644 11367.775
- 1000 298.65751 -3404.9437 -2960.7133 43.569751 11370.721
- 1100 299.9828 -3403.2527 -2957.051 1.5561287 11373.784
- 1200 283.05677 -3393.2885 -2972.263 279.02297 11376.992
- 1300 301.24616 -3401.9018 -2953.821 -61.001277 11380.464
- 1400 289.04947 -3395.7975 -2965.8583 92.997624 11383.831
- 1500 274.01283 -3384.3607 -2976.7874 455.32787 11387.235
- 1600 302.26525 -3397.7531 -2948.1564 12.134543 11391.218
- 1700 293.79228 -3393.1889 -2956.1952 57.363507 11395.294
- 1800 306.98845 -3396.1039 -2939.4818 -135.9312 11399.326
- 1900 293.15719 -3386.5828 -2950.5337 132.42643 11403.179
- 2000 307.19197 -3395.5097 -2938.585 -161.2466 11406.936
- 2100 307.45189 -3392.5861 -2935.2747 -157.46524 11410.403
- 2200 300.88603 -3388.4914 -2940.9462 -28.501997 11413.598
- 2300 289.88236 -3384.6698 -2953.4918 122.58753 11416.723
- 2400 296.43305 -3388.0129 -2947.0912 -25.774318 11420.076
- 2500 317.23755 -3397.1902 -2925.3234 -459.4925 11423.59
- 2600 287.60187 -3378.3654 -2950.5794 184.57759 11426.853
- 2700 303.64909 -3386.2885 -2934.6335 -135.08152 11430.242
- 2800 302.47742 -3388.9859 -2939.0737 -323.13721 11433.517
- 2900 291.98004 -3377.25 -2942.9518 -47.677493 11436.421
- 3000 307.8161 -3390.9845 -2933.1314 -381.60025 11439.119
- 3100 279.57067 -3372.6802 -2956.8401 112.35716 11441.316
- 3200 288.77945 -3377.9064 -2948.3688 -56.270381 11443.418
- 3300 304.79453 -3385.7254 -2932.3667 -445.46244 11445.179
- 3400 292.93209 -3377.8456 -2942.1313 -194.7257 11446.284
- 3500 306.76065 -3386.1118 -2929.8286 -428.54219 11447.116
- 3600 309.27383 -3386.5092 -2926.4878 -396.29387 11447.442
- 3700 295.73613 -3380.6566 -2940.7715 -224.46949 11447.298
- 3800 286.51576 -3373.1466 -2946.9762 -38.200592 11446.876
- 3900 297.11081 -3379.8253 -2937.8955 -209.71089 11446.168
- 4000 298.6827 -3378.5589 -2934.291 -161.67235 11445.075
- 4100 296.79632 -3375.8545 -2934.3925 -3.2770185 11443.642
- 4200 293.39337 -3373.8298 -2937.4294 61.151041 11442.097
- 4300 305.32078 -3376.9036 -2922.7621 -35.097493 11440.456
- 4400 288.33476 -3367.9377 -2939.0616 323.25684 11438.693
- 4500 301.83114 -3379.5242 -2930.5732 44.950393 11437.061
- 4600 296.53718 -3370.7936 -2929.717 247.99542 11435.523
- 4700 313.14834 -3380.7524 -2914.9679 24.50122 11434.29
- 4800 316.57471 -3385.4942 -2914.6133 -89.103894 11433.295
- 4900 295.8169 -3373.4805 -2933.4753 186.45389 11432.498
- 5000 302.82001 -3376.4769 -2926.0551 126.1166 11431.848
- 5100 293.31592 -3369.1186 -2932.8334 398.18962 11431.273
- 5200 300.8404 -3371.9981 -2924.5208 325.82663 11431.294
- 5300 288.65507 -3366.8598 -2937.5072 560.98385 11432.053
- 5400 300.15414 -3370.3662 -2923.9097 331.21385 11433.792
- 5500 293.62342 -3364.1197 -2927.3771 510.06055 11436.251
- 5600 293.52337 -3365.0972 -2928.5034 443.00006 11439.517
- 5700 314.46913 -3373.0792 -2905.3302 116.1735 11443.39
- 5800 316.07035 -3371.7131 -2901.5824 59.579025 11447.527
- 5900 302.07546 -3364.3048 -2914.9904 292.07764 11452.145
- 6000 298.16549 -3363.0572 -2919.5586 322.85603 11457.452
- 6100 299.62417 -3361.8594 -2916.1912 270.01732 11463.408
- 6200 307.26123 -3366.6924 -2909.6646 33.334477 11469.872
- 6300 301.85984 -3360.01 -2911.0164 152.48267 11476.656
- 6400 304.04037 -3359.0287 -2906.7917 85.558236 11483.787
- 6500 315.39938 -3361.3137 -2892.181 -27.949849 11491.188
- 6600 312.50182 -3354.0774 -2889.2547 14.380903 11498.754
- 6700 312.24745 -3354.727 -2890.2826 -11.564949 11506.565
- 6800 299.5486 -3344.6674 -2899.1115 140.00843 11514.587
- 6900 319.34442 -3353.0254 -2878.0248 -369.57931 11522.809
- 7000 312.5114 -3351.5646 -2886.7275 -338.9529 11530.444
- 7100 301.83696 -3339.7552 -2890.7956 -59.056671 11537.499
- 7200 317.79602 -3352.0354 -2879.3379 -476.34779 11544.273
- 7300 305.24957 -3341.8025 -2887.7669 -284.85596 11550.312
- 7400 327.39994 -3353.74 -2866.7574 -694.54924 11555.826
- 7500 320.25094 -3351.0448 -2874.6958 -667.61837 11560.396
- 7600 298.07438 -3332.5105 -2889.1475 -256.85225 11564.025
- 7700 310.50497 -3344.7831 -2882.9305 -657.61332 11566.855
- 7800 314.16294 -3347.8412 -2880.5476 -688.03112 11568.446
- 7900 300.40053 -3338.4536 -2891.6306 -476.3332 11568.775
- 8000 316.35903 -3348.7364 -2878.1763 -751.21864 11567.899
- 8100 308.957 -3347.7238 -2888.1737 -689.04336 11565.712
- 8200 296.70594 -3337.3321 -2896.0045 -354.23246 11562.212
- 8300 306.40458 -3348.666 -2892.9124 -647.83868 11557.563
- 8400 314.95559 -3354.0671 -2885.5945 -672.95129 11551.603
- 8500 299.19386 -3343.5909 -2898.5628 -244.49812 11544.459
- 8600 313.97242 -3350.861 -2883.8508 -417.72283 11536.587
- 8700 308.40661 -3348.3697 -2889.6382 -234.46379 11527.955
- 8800 299.75365 -3345.1001 -2899.2392 30.349293 11518.756
- 8900 310.85222 -3354.562 -2892.1929 -112.13993 11509.361
- 9000 307.93603 -3354.4949 -2896.4634 -24.119632 11499.746
- 9100 294.88785 -3349.2164 -2910.593 357.76086 11489.968
- 9200 296.56133 -3350.8626 -2909.7501 415.59418 11480.36
- 9300 304.6863 -3357.1682 -2903.9704 367.05129 11471.041
- 9400 314.87579 -3363.7046 -2895.3507 267.77411 11462.364
- 9500 295.39002 -3353.7081 -2914.3378 677.18586 11454.261
- 9600 310.14825 -3364.8576 -2903.5356 492.49166 11447.14
- 9700 302.90439 -3360.306 -2909.7587 620.88798 11441.001
- 9800 308.43227 -3363.4547 -2904.6851 678.75194 11435.989
- 9900 297.04137 -3358.0021 -2916.1755 801.45219 11432.184
- 10000 306.41271 -3360.5568 -2904.7911 825.76031 11429.68
-Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
+ binsize = 3.5, bins = 7 7 7
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.729 | 5.729 | 5.729 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume
+ 0 288.55656 112.20301 -3406.7669 -2977.5609 178.123 11354.789
+ 10 288.31142 112.19886 -3406.6287 -2977.7873 169.48583 11354.791
+ 20 289.8223 112.2004 -3406.6801 -2975.5914 143.0151 11354.796
+ 30 291.70551 112.20808 -3406.9361 -2973.0463 110.8113 11354.804
+ 40 292.3991 112.19188 -3406.3961 -2971.4746 97.5904 11354.814
+ 50 292.5823 112.21058 -3407.0192 -2971.8253 77.444998 11354.825
+ 60 293.9295 112.21708 -3407.2359 -2970.038 57.79557 11354.839
+ 70 296.04201 112.2877 -3409.5899 -2969.2498 13.811528 11354.853
+ 80 296.75736 112.29156 -3409.7185 -2968.3144 11.76625 11354.868
+ 90 295.13392 112.24842 -3408.2806 -2969.2912 48.889984 11354.884
+ 100 292.15244 112.19841 -3406.6138 -2972.0592 101.11822 11354.9
+ 110 289.12916 112.15164 -3405.0545 -2974.9968 152.31767 11354.918
+ 120 287.27612 112.08096 -3402.6986 -2975.3971 202.34047 11354.94
+ 130 287.42354 112.0831 -3402.7701 -2975.2494 207.659 11354.965
+ 140 289.21301 112.14415 -3404.805 -2974.6226 176.72962 11354.993
+ 150 291.22691 112.22079 -3407.3598 -2974.1819 138.20681 11355.026
+ 160 291.8086 112.23001 -3407.667 -2973.6239 136.41994 11355.061
+ 170 290.14945 112.24531 -3408.1771 -2976.6018 147.28873 11355.098
+ 180 287.06496 112.19729 -3406.5762 -2979.5889 189.13996 11355.139
+ 190 284.67717 112.11349 -3403.7829 -2980.3472 235.97079 11355.183
+ 200 284.76856 112.11444 -3403.8146 -2980.243 229.78409 11355.232
+ 210 287.30412 112.19165 -3406.3882 -2979.0451 178.2025 11355.285
+ 220 290.24387 112.2716 -3409.0532 -2977.3375 128.2392 11355.341
+ 230 291.75312 112.26846 -3408.9488 -2974.9881 127.5165 11355.4
+ 240 291.56602 112.24089 -3408.0298 -2974.3475 156.54095 11355.461
+ 250 289.54014 112.18263 -3406.0876 -2975.4186 212.94237 11355.526
+ 260 286.70194 112.15809 -3405.2696 -2978.8222 257.79759 11355.594
+ 270 285.294 112.15348 -3405.1159 -2980.7627 275.81206 11355.668
+ 280 286.55908 112.15001 -3405.0003 -2978.7654 263.50914 11355.747
+ 290 289.68555 112.21705 -3407.235 -2976.3497 203.07914 11355.83
+ 300 292.70849 112.2666 -3408.8867 -2973.505 148.33374 11355.918
+ 310 294.49815 112.29546 -3409.8488 -2971.8051 116.25484 11356.008
+ 320 295.01917 112.26366 -3408.7887 -2969.97 128.97587 11356.101
+ 330 293.62796 112.22757 -3407.5857 -2970.8364 172.03075 11356.196
+ 340 289.75335 112.17364 -3405.7881 -2974.802 251.12304 11356.295
+ 350 284.97643 112.09285 -3403.0949 -2979.214 349.19648 11356.399
+ 360 281.8078 112.02317 -3400.7724 -2981.6047 424.30214 11356.509
+ 370 281.86417 111.99526 -3399.842 -2980.5904 446.31739 11356.627
+ 380 285.76759 112.05907 -3401.969 -2976.9114 388.90905 11356.754
+ 390 292.89931 112.11358 -3403.7861 -2968.1206 299.89217 11356.888
+ 400 300.34739 112.22464 -3407.488 -2960.744 182.63695 11357.028
+ 410 304.41494 112.31486 -3410.4953 -2957.7011 100.39899 11357.171
+ 420 303.85492 112.30406 -3410.1355 -2958.1743 95.619711 11357.317
+ 430 300.81739 112.25584 -3408.528 -2961.0849 126.6436 11357.464
+ 440 298.33667 112.26429 -3408.8098 -2965.0566 131.90634 11357.614
+ 450 297.59531 112.2703 -3409.0098 -2966.3594 123.7656 11357.766
+ 460 297.63297 112.29317 -3409.7725 -2967.066 102.31468 11357.921
+ 470 297.08461 112.30627 -3410.2092 -2968.3183 91.899247 11358.078
+ 480 294.93467 112.27288 -3409.096 -2970.403 117.26815 11358.237
+ 490 290.85555 112.17178 -3405.726 -2973.1004 189.72375 11358.398
+ 500 285.96923 112.05724 -3401.9081 -2976.5506 276.3915 11358.563
+ 510 282.89047 111.98875 -3399.6252 -2978.847 332.0296 11358.733
+ 520 282.00698 111.95278 -3398.4259 -2978.9619 356.61549 11358.909
+ 530 281.59566 111.97984 -3399.3281 -2980.4759 347.9844 11359.092
+ 540 282.13143 112.00287 -3400.0957 -2980.4466 327.18332 11359.282
+ 550 285.29816 112.05396 -3401.7988 -2977.4394 270.12617 11359.477
+ 560 290.61836 112.13691 -3404.5637 -2972.2909 180.78896 11359.678
+ 570 296.03555 112.19783 -3406.5945 -2966.264 98.242808 11359.883
+ 580 300.53871 112.26318 -3408.7725 -2961.744 23.345649 11360.089
+ 590 304.57492 112.35224 -3411.7414 -2958.7093 -51.135366 11360.296
+ 600 307.70286 112.41436 -3413.8121 -2956.1274 -99.74504 11360.502
+ 610 307.4453 112.41196 -3413.7319 -2956.4303 -89.528722 11360.707
+ 620 302.60338 112.36055 -3412.0183 -2961.9187 -20.95705 11360.909
+ 630 295.45279 112.24699 -3408.2329 -2968.7692 88.92139 11361.112
+ 640 288.99864 112.14528 -3404.8425 -2974.9789 184.507 11361.316
+ 650 284.34769 112.06977 -3402.3256 -2979.3799 248.31274 11361.524
+ 660 281.61709 111.99077 -3399.6924 -2980.8083 291.11773 11361.737
+ 670 280.81464 112.02279 -3400.7596 -2983.0691 272.78278 11361.955
+ 680 281.12808 112.05752 -3401.9172 -2983.7605 245.57676 11362.178
+ 690 281.62922 112.06372 -3402.1239 -2983.2218 230.96812 11362.406
+ 700 282.68114 112.07109 -3402.3696 -2981.9028 215.37371 11362.639
+ 710 285.68075 112.10301 -3403.4336 -2978.5051 179.25783 11362.875
+ 720 291.09563 112.17909 -3405.9695 -2972.9868 110.88608 11363.115
+ 730 296.71165 112.25454 -3408.4848 -2967.1487 43.449083 11363.358
+ 740 298.95953 112.34075 -3411.3584 -2966.6788 -0.16353109 11363.601
+ 750 296.12026 112.26709 -3408.903 -2968.4466 55.376662 11363.845
+ 760 290.41552 112.14957 -3404.9858 -2973.0147 143.51434 11364.089
+ 770 286.15427 112.06806 -3402.2686 -2976.6358 197.31982 11364.337
+ 780 286.44173 112.09388 -3403.1293 -2977.0689 166.80088 11364.588
+ 790 291.05969 112.11693 -3403.8977 -2970.9685 101.12001 11364.842
+ 800 296.16373 112.19144 -3406.3812 -2965.8601 17.480161 11365.099
+ 810 297.57076 112.16867 -3405.6224 -2963.0084 10.893497 11365.356
+ 820 295.03676 112.10776 -3403.5921 -2964.7473 62.199066 11365.613
+ 830 291.33925 112.06297 -3402.0989 -2968.7538 126.16879 11365.871
+ 840 288.62338 112.02665 -3400.8882 -2971.5828 181.67525 11366.132
+ 850 287.67016 111.98421 -3399.4736 -2971.5861 220.14947 11366.397
+ 860 288.98767 112.00317 -3400.1058 -2970.2585 209.25845 11366.666
+ 870 292.17389 112.03349 -3401.1163 -2966.5298 174.42425 11366.939
+ 880 295.40208 112.08024 -3402.6746 -2963.2864 133.4123 11367.215
+ 890 296.65783 112.12162 -3404.0539 -2962.7979 113.59974 11367.494
+ 900 295.1242 112.10467 -3403.489 -2964.5141 139.94644 11367.775
+ 910 291.92281 112.00467 -3400.1557 -2965.9426 209.05038 11368.059
+ 920 289.32856 111.97002 -3399.0008 -2968.6465 240.69528 11368.347
+ 930 289.67692 111.96061 -3398.6872 -2967.8147 228.61897 11368.639
+ 940 294.3022 112.0659 -3402.1968 -2964.4446 130.39654 11368.936
+ 950 301.51105 112.13134 -3404.378 -2955.9032 25.61018 11369.235
+ 960 306.83743 112.27981 -3409.327 -2952.9296 -91.059043 11369.535
+ 970 307.4444 112.29416 -3409.8054 -2952.5051 -109.84508 11369.833
+ 980 304.50616 112.27686 -3409.2287 -2956.2989 -78.391305 11370.13
+ 990 301.06082 112.21176 -3407.0587 -2959.2536 -15.295458 11370.425
+ 1000 298.65751 112.14831 -3404.9437 -2960.7133 43.569751 11370.721
+ 1010 297.03945 112.14146 -3404.7155 -2962.8918 73.28153 11371.017
+ 1020 295.59833 112.09804 -3403.268 -2963.5879 110.62196 11371.314
+ 1030 293.93194 112.05872 -3401.9573 -2964.7558 139.816 11371.614
+ 1040 292.24705 112.00732 -3400.2439 -2965.5486 164.01425 11371.917
+ 1050 291.34252 111.98463 -3399.4876 -2966.1376 163.57877 11372.222
+ 1060 291.75453 112.00753 -3400.2511 -2966.2883 132.24681 11372.531
+ 1070 293.50063 112.03285 -3401.0949 -2964.535 90.509052 11372.842
+ 1080 296.32578 112.0879 -3402.93 -2962.1679 34.42726 11373.156
+ 1090 298.98455 112.08885 -3402.9618 -2958.2449 8.5704615 11373.47
+ 1100 299.9828 112.09758 -3403.2527 -2957.051 1.5561287 11373.784
+ 1110 298.93539 112.0604 -3402.0133 -2957.3696 34.967375 11374.099
+ 1120 296.7305 112.04723 -3401.5744 -2960.2103 69.990098 11374.414
+ 1130 295.27674 112.02291 -3400.7635 -2961.5617 100.03863 11374.731
+ 1140 296.45601 112.02269 -3400.7563 -2959.8005 95.241061 11375.05
+ 1150 299.73047 112.0732 -3402.44 -2956.6136 50.324323 11375.37
+ 1160 302.03965 112.15096 -3405.0321 -2955.771 0.470984 11375.692
+ 1170 300.54713 112.07455 -3402.485 -2955.4439 40.510086 11376.014
+ 1180 294.8817 111.98784 -3399.5948 -2960.9806 118.6072 11376.337
+ 1190 287.72897 111.90408 -3396.8027 -2968.8277 206.40841 11376.662
+ 1200 283.05677 111.79866 -3393.2885 -2972.263 279.02297 11376.992
+ 1210 282.91094 111.79618 -3393.206 -2972.3975 272.12528 11377.326
+ 1220 285.66291 111.85359 -3395.1197 -2970.2178 215.47532 11377.666
+ 1230 288.36949 111.92597 -3397.5325 -2968.6047 152.40126 11378.01
+ 1240 289.67758 111.95124 -3398.3748 -2967.5013 118.13181 11378.357
+ 1250 291.00888 111.94924 -3398.308 -2965.4544 96.526587 11378.707
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+ 8470 296.90512 130.24783 -3341.5942 -2899.9703 -240.46004 11546.702
+ 8480 293.77692 130.19769 -3339.923 -2902.9521 -172.82377 11545.959
+ 8490 294.80777 130.21627 -3340.5423 -2902.0381 -177.25707 11545.211
+ 8500 299.19386 130.30773 -3343.5909 -2898.5628 -244.49812 11544.459
+ 8510 304.30835 130.39369 -3346.4562 -2893.8206 -318.42171 11543.701
+ 8520 307.44288 130.47292 -3349.0974 -2891.7994 -370.93937 11542.937
+ 8530 307.57632 130.46633 -3348.8776 -2891.3812 -360.54989 11542.166
+ 8540 305.42692 130.44697 -3348.2324 -2893.933 -322.52787 11541.386
+ 8550 302.58852 130.39844 -3346.6146 -2896.5371 -267.69373 11540.6
+ 8560 300.77806 130.31852 -3343.9505 -2896.5659 -212.86111 11539.808
+ 8570 301.03811 130.33004 -3344.3346 -2896.5632 -216.39366 11539.011
+ 8580 303.74041 130.36923 -3345.6411 -2893.8503 -257.65203 11538.209
+ 8590 308.53908 130.44132 -3348.0439 -2889.1153 -332.98252 11537.402
+ 8600 313.97242 130.52583 -3350.861 -2883.8508 -417.72283 11536.587
+ 8610 317.91608 130.60918 -3353.6393 -2880.7632 -485.1295 11535.764
+ 8620 318.94261 130.65175 -3355.0582 -2880.6552 -507.0389 11534.931
+ 8630 316.96263 130.62808 -3354.2692 -2882.8113 -474.65877 11534.087
+ 8640 313.01031 130.54241 -3351.4137 -2885.8346 -402.50149 11533.233
+ 8650 309.27854 130.48076 -3349.3586 -2889.3302 -343.10319 11532.371
+ 8660 307.82276 130.4515 -3348.3833 -2890.5203 -315.42206 11531.502
+ 8670 308.79112 130.46928 -3348.9759 -2889.6725 -322.48383 11530.625
+ 8680 310.39282 130.47181 -3349.0602 -2887.3744 -320.37632 11529.742
+ 8690 310.51329 130.47322 -3349.1073 -2887.2423 -294.76763 11528.852
+ 8700 308.40661 130.45109 -3348.3697 -2889.6382 -234.46379 11527.955
+ 8710 305.34501 130.38279 -3346.093 -2891.9154 -147.52575 11527.053
+ 8720 303.75649 130.38645 -3346.2149 -2894.4002 -105.73896 11526.148
+ 8730 305.48254 130.39122 -3346.3741 -2891.992 -103.59347 11525.24
+ 8740 310.23218 130.47843 -3349.2808 -2887.834 -169.89042 11524.329
+ 8750 315.31584 130.57627 -3352.5422 -2883.5338 -250.22326 11523.414
+ 8760 317.62432 130.64399 -3354.7998 -2882.3577 -296.937 11522.494
+ 8770 316.12584 130.64965 -3354.9884 -2884.7752 -281.13412 11521.567
+ 8780 311.60466 130.58471 -3352.8236 -2889.3352 -205.06342 11520.634
+ 8790 305.83974 130.50355 -3350.1183 -2895.2049 -103.51352 11519.696
+ 8800 299.75365 130.353 -3345.1001 -2899.2392 30.349293 11518.756
+ 8810 294.5909 130.29133 -3343.0443 -2904.8627 119.59174 11517.816
+ 8820 292.39763 130.27921 -3342.6403 -2907.721 156.76383 11516.877
+ 8830 294.31309 130.27958 -3342.6527 -2904.8843 144.14266 11515.94
+ 8840 299.30815 130.37132 -3345.7106 -2900.5124 62.774833 11515.006
+ 8850 304.94374 130.49928 -3349.976 -2896.3953 -39.87108 11514.072
+ 8860 308.98179 130.60825 -3353.6085 -2894.0215 -119.67316 11513.136
+ 8870 310.89466 130.63651 -3354.5503 -2892.118 -145.94636 11512.198
+ 8880 311.51979 130.64374 -3354.7913 -2891.4292 -146.9069 11511.256
+ 8890 311.52356 130.63495 -3354.4982 -2891.1305 -131.34067 11510.31
+ 8900 310.85222 130.63686 -3354.562 -2892.1929 -112.13993 11509.361
+ 8910 309.45345 130.63643 -3354.5478 -2894.2592 -86.671073 11508.409
+ 8920 307.76632 130.63035 -3354.345 -2896.5659 -61.229289 11507.455
+ 8930 306.95469 130.61368 -3353.7892 -2897.2174 -44.389424 11506.499
+ 8940 307.76662 130.58913 -3352.9709 -2895.1914 -42.374302 11505.541
+ 8950 309.75038 130.64256 -3354.7522 -2894.0219 -80.043519 11504.582
+ 8960 311.46723 130.70274 -3356.758 -2893.4741 -115.31 11503.62
+ 8970 311.77421 130.73161 -3357.7203 -2893.9798 -123.03851 11502.656
+ 8980 310.72758 130.7262 -3357.5401 -2895.3564 -102.69928 11501.688
+ 8990 309.06656 130.6734 -3355.78 -2896.0669 -57.569398 11500.718
+ 9000 307.93603 130.63485 -3354.4949 -2896.4634 -24.119632 11499.746
+ 9010 308.95031 130.64193 -3354.7311 -2895.191 -27.855513 11498.772
+ 9020 312.36284 130.73119 -3357.7062 -2893.0902 -81.512018 11497.797
+ 9030 316.09258 130.81497 -3360.4991 -2890.3353 -128.53279 11496.82
+ 9040 317.1486 130.81922 -3360.6407 -2888.9062 -112.32697 11495.839
+ 9050 314.06577 130.80206 -3360.0688 -2892.9197 -42.754526 11494.856
+ 9060 307.68843 130.64981 -3354.9936 -2897.3304 109.97315 11493.871
+ 9070 300.83128 130.52372 -3350.7906 -2903.3269 253.81005 11492.887
+ 9080 296.16719 130.41261 -3347.0871 -2906.5609 363.63538 11491.908
+ 9090 294.36767 130.39249 -3346.4163 -2908.5667 399.0105 11490.934
+ 9100 294.88785 130.47649 -3349.2164 -2910.593 357.76086 11489.968
+ 9110 297.55158 130.55085 -3351.695 -2909.1096 287.80721 11489.008
+ 9120 302.41681 130.63249 -3354.4165 -2904.5944 187.27654 11488.052
+ 9130 309.065 130.78054 -3359.3513 -2899.6405 45.535304 11487.1
+ 9140 316.30304 130.89293 -3363.0978 -2892.621 -82.363239 11486.147
+ 9150 323.12981 131.02922 -3367.6405 -2887.0094 -202.05958 11485.193
+ 9160 327.69033 131.10975 -3370.3251 -2882.9106 -261.18639 11484.233
+ 9170 327.16158 131.07938 -3369.3127 -2882.6846 -213.10207 11483.269
+ 9180 320.24169 130.94414 -3364.8046 -2888.4694 -53.230871 11482.299
+ 9190 308.7206 130.71555 -3357.185 -2897.9865 188.94769 11481.328
+ 9200 296.56133 130.52588 -3350.8626 -2909.7501 415.59418 11480.36
+ 9210 288.90861 130.36453 -3345.4844 -2915.7547 574.98237 11479.399
+ 9220 289.45484 130.37013 -3345.6708 -2915.1287 578.71512 11478.448
+ 9230 296.6305 130.50834 -3350.2781 -2909.0627 456.85323 11477.508
+ 9240 305.44198 130.67462 -3355.8208 -2901.499 300.24673 11476.575
+ 9250 312.41829 130.80159 -3360.0531 -2895.3546 175.12559 11475.647
+ 9260 316.48615 130.8722 -3362.4068 -2891.6576 105.50438 11474.723
+ 9270 317.77572 130.88484 -3362.8281 -2890.1608 96.183546 11473.8
+ 9280 316.31209 130.89129 -3363.0431 -2892.5529 128.03009 11472.877
+ 9290 311.79107 130.8224 -3360.7468 -2896.9812 226.66872 11471.957
+ 9300 304.6863 130.71505 -3357.1682 -2903.9704 367.05129 11471.041
+ 9310 297.51311 130.55893 -3351.9643 -2909.4361 523.27623 11470.131
+ 9320 293.64692 130.49073 -3349.691 -2912.9135 608.78374 11469.23
+ 9330 294.26987 130.50569 -3350.1896 -2912.4855 612.94872 11468.34
+ 9340 297.79784 130.55732 -3351.9108 -2908.9591 568.23655 11467.462
+ 9350 302.06161 130.67461 -3355.8205 -2906.5267 487.27345 11466.593
+ 9360 305.65979 130.75139 -3358.3797 -2903.734 426.52958 11465.733
+ 9370 308.13529 130.75508 -3358.5027 -2900.1748 404.16449 11464.881
+ 9380 309.79498 130.79821 -3359.9404 -2899.1439 371.59399 11464.036
+ 9390 311.83462 130.83297 -3361.0991 -2897.2688 334.00848 11463.197
+ 9400 314.87579 130.91114 -3363.7046 -2895.3507 267.77411 11462.364
+ 9410 317.77773 130.9827 -3366.09 -2893.4197 202.58548 11461.536
+ 9420 319.5121 130.99995 -3366.665 -2891.415 169.30437 11460.711
+ 9430 319.78186 131.02436 -3367.4788 -2891.8275 152.44783 11459.888
+ 9440 318.0284 131.033 -3367.7667 -2894.7236 168.17497 11459.068
+ 9450 314.07956 130.99487 -3366.4958 -2899.3263 230.89701 11458.251
+ 9460 308.88675 130.89308 -3363.1027 -2903.6571 337.65267 11457.437
+ 9470 303.86886 130.8065 -3360.2168 -2908.2349 442.66844 11456.63
+ 9480 300.09247 130.73217 -3357.7389 -2911.374 534.21071 11455.83
+ 9490 297.63992 130.67176 -3355.7255 -2913.0086 608.38651 11455.04
+ 9500 295.39002 130.61124 -3353.7081 -2914.3378 677.18586 11454.261
+ 9510 292.9949 130.5596 -3351.9868 -2916.1791 737.41686 11453.495
+ 9520 292.11259 130.51759 -3350.5864 -2916.091 773.3085 11452.742
+ 9530 294.4661 130.57388 -3352.4626 -2914.4666 738.24886 11452.003
+ 9540 299.38922 130.71571 -3357.1904 -2911.8716 644.91949 11451.278
+ 9550 304.61534 130.80826 -3360.2752 -2907.183 567.12796 11450.564
+ 9560 308.2118 130.86129 -3362.0431 -2903.6014 519.63194 11449.861
+ 9570 309.67974 130.9321 -3364.4033 -2903.7782 485.4507 11449.167
+ 9580 309.61632 130.9455 -3364.85 -2904.3192 487.11561 11448.482
+ 9590 309.328 130.919 -3363.9668 -2903.8648 505.27085 11447.806
+ 9600 310.14825 130.94573 -3364.8576 -2903.5356 492.49166 11447.14
+ 9610 311.91025 130.97111 -3365.7037 -2901.7609 472.4479 11446.481
+ 9620 312.52224 130.98603 -3366.2011 -2901.348 466.68927 11445.832
+ 9630 310.61312 130.9715 -3365.7167 -2903.7032 494.10973 11445.191
+ 9640 307.17584 130.94291 -3364.7637 -2907.8629 539.71782 11444.559
+ 9650 304.09736 130.88185 -3362.7285 -2910.4067 592.50642 11443.937
+ 9660 302.4362 130.79714 -3359.9048 -2910.0539 639.90038 11443.326
+ 9670 301.86504 130.76119 -3358.7064 -2909.705 656.77165 11442.727
+ 9680 301.77435 130.77397 -3359.1325 -2910.266 650.22315 11442.14
+ 9690 301.90553 130.76734 -3358.9114 -2909.8498 648.64441 11441.564
+ 9700 302.90439 130.80918 -3360.306 -2909.7587 620.88798 11441.001
+ 9710 305.54876 130.85542 -3361.8473 -2907.3667 578.03014 11440.449
+ 9720 309.28161 130.91899 -3363.9664 -2903.9334 523.63499 11439.908
+ 9730 311.72538 130.97724 -3365.9079 -2902.2401 490.08238 11439.377
+ 9740 310.48175 130.94398 -3364.7994 -2902.9814 532.58841 11438.854
+ 9750 305.27899 130.86509 -3362.1697 -2908.0903 634.12318 11438.342
+ 9760 298.8736 130.7234 -3357.4467 -2912.8949 771.70021 11437.842
+ 9770 295.63662 130.65505 -3355.1682 -2915.4311 849.35391 11437.355
+ 9780 298.18574 130.69524 -3356.5078 -2912.9792 829.70901 11436.885
+ 9790 304.03087 130.84699 -3361.5664 -2909.3435 732.38636 11436.43
+ 9800 308.43227 130.90364 -3363.4547 -2904.6851 678.75194 11435.989
+ 9810 309.389 130.94449 -3364.8163 -2904.6236 655.73171 11435.56
+ 9820 309.20478 130.94735 -3364.9117 -2904.993 650.04196 11435.144
+ 9830 311.58621 130.9963 -3366.5432 -2903.0824 597.89887 11434.74
+ 9840 316.80613 131.07312 -3369.104 -2897.8789 507.30369 11434.347
+ 9850 320.92896 131.18393 -3372.7976 -2895.4401 414.42821 11433.963
+ 9860 320.01362 131.12947 -3370.9825 -2894.9865 433.4292 11433.587
+ 9870 313.81089 131.05079 -3368.3598 -2901.5899 515.78327 11433.22
+ 9880 305.53941 130.90419 -3363.4731 -2909.0064 649.28439 11432.862
+ 9890 299.21519 130.7995 -3359.9832 -2914.9233 753.05794 11432.516
+ 9900 297.04137 130.74006 -3358.0021 -2916.1755 801.45219 11432.184
+ 9910 298.82519 130.76151 -3358.7171 -2914.2373 781.78912 11431.867
+ 9920 302.18487 130.79397 -3359.7989 -2910.3219 743.67238 11431.564
+ 9930 304.1639 130.83896 -3361.2986 -2908.8779 716.25452 11431.276
+ 9940 303.39638 130.86995 -3362.3318 -2911.0527 726.22258 11431.001
+ 9950 300.5113 130.78869 -3359.623 -2912.6352 804.30803 11430.741
+ 9960 297.71143 130.74853 -3358.2844 -2915.4612 867.5875 11430.495
+ 9970 297.2169 130.70973 -3356.991 -2914.9034 908.28216 11430.266
+ 9980 299.38293 130.71469 -3357.1564 -2911.847 904.21977 11430.054
+ 9990 303.00811 130.7639 -3358.7965 -2908.0949 865.72383 11429.859
+ 10000 306.41271 130.8167 -3360.5568 -2904.7911 825.76031 11429.68
+Loop time of 2.50278 on 1 procs for 10000 steps with 500 atoms
-Performance: 265.040 ns/day, 0.091 hours/ns, 3067.589 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.216 ns/day, 0.070 hours/ns, 3995.560 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.688 | 2.688 | 2.688 | 0.0 | 82.46
-Bond | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03
-Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 0.97
-Comm | 0.093323 | 0.093323 | 0.093323 | 0.0 | 2.86
-Output | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.04
-Modify | 0.35664 | 0.35664 | 0.35664 | 0.0 | 10.94
-Other | | 0.0881 | | | 2.70
+Pair | 2.0969 | 2.0969 | 2.0969 | 0.0 | 83.78
+Bond | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.03
+Neigh | 0.026091 | 0.026091 | 0.026091 | 0.0 | 1.04
+Comm | 0.076576 | 0.076576 | 0.076576 | 0.0 | 3.06
+Output | 0.0075617 | 0.0075617 | 0.0075617 | 0.0 | 0.30
+Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 9.75
+Other | | 0.05081 | | | 2.03
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@ Neighbor list builds = 32
Dangerous builds = 0
#write_data ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff --git a/examples/USER/misc/grem/lj-temper/2/log.lammps.2 b/examples/USER/misc/grem/lj-temper/2/log.lammps.2
index cc4fd71a2403a58db90544d1df4afead9ed3a228..4d3076a406e8416a16ce9e5209fa635954897bf3 100644
--- a/examples/USER/misc/grem/lj-temper/2/log.lammps.2
+++ b/examples/USER/misc/grem/lj-temper/2/log.lammps.2
@@ -16,10 +16,6 @@ read_data 2/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 100
-thermo_style custom step temp pe etotal press vol
-timestep 1.0
-
fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 920 -.03 -30000 fxnpt
+
+thermo 10
+thermo_style custom step temp f_fxgREM pe etotal press vol
thermo_modify press fxgREM_press
+timestep 1.0
temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
temper/grem 10000 100 920 fxgREM fxnpt 10294 98392
Neighbor list info ...
- 1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
- binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.3797 Mbytes
-Step Temp PotEng TotEng Press Volume
- 0 303.5147 -3379.1918 -2927.7367 939.06157 11374.376
- 100 318.12855 -3389.1972 -2916.0051 732.24211 11375.313
- 200 300.55209 -3378.8051 -2931.7566 879.17024 11377.778
- 300 303.98225 -3382.1398 -2929.9893 688.68264 11381.592
- 400 315.07191 -3384.8092 -2916.1636 538.20119 11386.698
- 500 309.36576 -3382.7455 -2922.5874 478.65718 11393.035
- 600 310.56557 -3382.7619 -2920.8192 337.42905 11400.274
- 700 304.59438 -3382.4412 -2929.3802 343.41809 11408.201
- 800 307.37357 -3384.554 -2927.3591 165.57164 11416.925
- 900 316.86746 -3390.4013 -2919.085 -181.01119 11426.176
- 1000 299.18538 -3381.9504 -2936.9349 -39.701634 11435.48
- 1100 300.12698 -3382.5392 -2936.1231 -186.50374 11444.773
- 1200 296.14975 -3382.3095 -2941.8092 -328.47519 11453.747
- 1300 290.48513 -3379.3388 -2947.2642 -379.01155 11462.196
- 1400 307.12598 -3390.0083 -2933.1817 -784.07577 11469.94
- 1500 292.27399 -3382.948 -2948.2126 -757.50578 11476.37
- 1600 298.4373 -3386.9034 -2943.0005 -916.53485 11481.206
- 1700 284.99283 -3380.9051 -2956.9999 -761.53168 11484.379
- 1800 296.30929 -3387.9389 -2947.2013 -939.04947 11486.001
- 1900 274.95571 -3376.1525 -2967.1767 -557.57811 11485.93
- 2000 286.6494 -3387.2487 -2960.8795 -874.00502 11484.534
- 2100 301.45624 -3391.8264 -2943.4331 -1081.5931 11481.54
- 2200 294.31641 -3388.9801 -2951.2068 -874.50856 11476.941
- 2300 308.19066 -3397.6354 -2939.2252 -1180.813 11470.81
- 2400 294.64485 -3394.5337 -2956.2718 -968.71497 11462.705
- 2500 298.56162 -3398.2204 -2954.1326 -933.7456 11452.815
- 2600 294.06753 -3394.6475 -2957.2443 -699.18137 11441.168
- 2700 293.43299 -3392.0706 -2955.6113 -469.64296 11428.099
- 2800 294.09756 -3396.3977 -2958.9499 -245.0764 11414.04
- 2900 299.63675 -3400.8857 -2955.1988 -183.76834 11399.474
- 3000 289.06398 -3398.5529 -2968.5921 99.751425 11384.569
- 3100 307.44213 -3408.7747 -2951.4778 -8.3031637 11369.696
- 3200 302.98498 -3406.3856 -2955.7184 182.98744 11355.058
- 3300 291.9362 -3402.8973 -2968.6643 497.72457 11340.867
- 3400 295.54663 -3410.1026 -2970.4993 587.20344 11327.555
- 3500 304.27556 -3418.4127 -2965.8259 574.20245 11315.364
- 3600 303.72416 -3418.133 -2966.3663 573.08992 11304.186
- 3700 309.84914 -3426.5382 -2965.6611 418.30717 11294.016
- 3800 317.00037 -3430.4681 -2958.9541 467.30843 11284.802
- 3900 297.49383 -3424.0999 -2981.6004 779.41312 11276.818
- 4000 299.31354 -3421.8877 -2976.6815 903.93135 11270.237
- 4100 294.42695 -3423.8465 -2985.9087 1006.7998 11265.197
- 4200 300.01777 -3428.3819 -2982.1283 922.16275 11261.965
- 4300 292.77221 -3426.1312 -2990.6547 959.47941 11260.451
- 4400 300.87895 -3431.0308 -2983.4961 790.75992 11260.593
- 4500 290.78158 -3422.5048 -2989.9892 1001.9136 11262.315
- 4600 297.70252 -3430.615 -2987.8051 741.34784 11265.627
- 4700 303.5284 -3430.3888 -2978.9133 665.85341 11270.32
- 4800 291.67229 -3426.7342 -2992.8938 674.67006 11276.471
- 4900 297.00112 -3426.7467 -2984.98 532.96983 11283.928
- 5000 301.01123 -3430.4774 -2982.746 304.12386 11292.466
- 5100 302.29794 -3430.5071 -2980.8618 154.274 11301.776
- 5200 298.81333 -3428.9592 -2984.497 71.617996 11311.612
- 5300 287.74054 -3421.9947 -2994.0024 126.94546 11321.814
- 5400 299.8741 -3430.5222 -2984.4822 -283.50833 11332.317
- 5500 285.30311 -3421.1025 -2996.7357 -152.79946 11342.614
- 5600 293.4497 -3423.1142 -2986.63 -384.69324 11352.571
- 5700 292.90437 -3421.8788 -2986.2057 -385.78559 11361.964
- 5800 295.75086 -3421.8274 -2981.9204 -538.6221 11370.715
- 5900 285.54471 -3417.8008 -2993.0746 -584.6133 11378.554
- 6000 279.42138 -3415.0373 -2999.4192 -496.44729 11385.309
- 6100 292.98635 -3420.2915 -2984.4965 -807.7782 11390.881
- 6200 285.18497 -3413.9471 -2989.7561 -720.47221 11394.96
- 6300 296.76693 -3419.0502 -2977.6318 -883.05972 11397.626
- 6400 288.53322 -3415.8922 -2986.7209 -743.81572 11398.671
- 6500 301.89212 -3418.3134 -2969.2718 -760.06071 11398.197
- 6600 295.43874 -3414.401 -2974.9583 -595.49387 11396.453
- 6700 307.77134 -3414.4111 -2956.6245 -619.65168 11393.607
- 6800 307.77881 -3415.132 -2957.3343 -598.73379 11389.666
- 6900 299.95571 -3411.6113 -2965.4499 -414.64515 11384.775
- 7000 310.48581 -3418.9557 -2957.1316 -554.8734 11379.061
- 7100 297.78265 -3411.5928 -2968.6637 -204.17877 11372.511
- 7200 308.16321 -3414.8796 -2956.5102 -168.32518 11365.403
- 7300 305.49867 -3410.8638 -2956.4577 -63.088242 11357.993
- 7400 302.44796 -3410.8142 -2960.9458 62.696434 11350.522
- 7500 312.15684 -3419.0214 -2954.7118 27.395999 11343.127
- 7600 307.34561 -3414.5741 -2957.4208 257.94209 11335.847
- 7700 304.79016 -3411.896 -2958.5437 470.94979 11328.999
- 7800 311.79257 -3417.7252 -2953.9574 385.82094 11322.846
- 7900 316.24138 -3419.8749 -2949.4899 332.38484 11317.485
- 8000 315.73781 -3421.0721 -2951.436 300.24782 11312.939
- 8100 303.38025 -3416.1142 -2964.8591 623.97214 11309.099
- 8200 313.53945 -3418.4381 -2952.072 462.62665 11306.275
- 8300 312.90183 -3417.7579 -2952.3402 535.34718 11304.458
- 8400 302.89319 -3412.1607 -2961.63 754.08676 11303.725
- 8500 321.89652 -3422.325 -2943.5284 382.37676 11304.219
- 8600 308.02194 -3419.4464 -2961.2871 471.90335 11305.76
- 8700 310.12893 -3419.2625 -2957.9692 389.78683 11308.17
- 8800 306.85617 -3418.0084 -2961.5831 425.37989 11311.375
- 8900 287.92832 -3407.5424 -2979.2708 659.46236 11315.622
- 9000 278.06342 -3403.7402 -2990.142 757.54946 11321.103
- 9100 290.97422 -3412.7395 -2979.9374 406.79415 11327.735
- 9200 285.14294 -3408.7977 -2984.6692 329.51839 11335.252
- 9300 280.67249 -3406.8005 -2989.3214 234.83036 11343.32
- 9400 289.42707 -3416.0941 -2985.5933 -28.179186 11351.699
- 9500 285.62232 -3407.4208 -2982.5793 10.204022 11360.293
- 9600 285.51121 -3409.1935 -2984.5173 -102.42078 11368.884
- 9700 280.01648 -3404.052 -2987.5487 -91.259523 11377.233
- 9800 289.42587 -3410.2875 -2979.7884 -383.72706 11385.424
- 9900 291.01583 -3408.3435 -2975.4795 -514.96551 11393.129
- 10000 290.66211 -3409.5137 -2977.1759 -667.48493 11399.792
-Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
+ binsize = 3.5, bins = 7 7 7
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume
+ 0 303.5147 121.37576 -3379.1918 -2927.7367 939.06157 11374.376
+ 10 302.01819 121.39208 -3379.7359 -2930.5067 955.34812 11374.385
+ 20 299.66358 121.35742 -3378.5808 -2932.854 998.03963 11374.412
+ 30 297.90005 121.29795 -3376.5984 -2933.4946 1044.5312 11374.459
+ 40 297.80982 121.28845 -3376.2818 -2933.3122 1054.8591 11374.525
+ 50 299.23154 121.29836 -3376.6121 -2931.5279 1041.3766 11374.611
+ 60 302.03518 121.3687 -3378.9567 -2929.7023 989.46264 11374.717
+ 70 306.89734 121.46445 -3382.1482 -2925.6616 909.21372 11374.842
+ 80 312.96036 121.61757 -3387.2525 -2921.7477 798.74753 11374.984
+ 90 317.17373 121.67419 -3389.1395 -2917.3676 741.54767 11375.141
+ 100 318.12855 121.67592 -3389.1972 -2916.0051 732.24211 11375.313
+ 110 317.40874 121.63553 -3387.8509 -2915.7295 752.10626 11375.498
+ 120 317.26883 121.64121 -3388.0404 -2916.1271 747.01078 11375.698
+ 130 318.44405 121.66687 -3388.8957 -2915.2343 716.45621 11375.912
+ 140 320.49327 121.72022 -3390.6741 -2913.9647 662.18511 11376.14
+ 150 321.57523 121.72069 -3390.6897 -2912.3709 631.6531 11376.38
+ 160 319.8381 121.66628 -3388.8758 -2913.1409 645.43574 11376.633
+ 170 314.72914 121.61398 -3387.1325 -2918.9968 690.12596 11376.897
+ 180 307.88565 121.47522 -3382.5075 -2924.5509 787.49791 11377.175
+ 190 302.4306 121.38539 -3379.5129 -2929.6703 860.06931 11377.468
+ 200 300.55209 121.36415 -3378.8051 -2931.7566 879.17024 11377.778
+ 210 302.1658 121.35469 -3378.4897 -2929.0409 861.25419 11378.104
+ 220 306.03052 121.42929 -3380.9764 -2925.7792 784.32025 11378.447
+ 230 311.24302 121.51255 -3383.7517 -2920.8013 683.50702 11378.804
+ 240 317.19613 121.63306 -3387.7686 -2915.9634 557.05248 11379.175
+ 250 321.84027 121.77732 -3392.5772 -2913.8642 433.86307 11379.556
+ 260 322.49145 121.77838 -3392.6128 -2912.9312 405.00168 11379.945
+ 270 319.15693 121.73888 -3391.296 -2916.5742 434.93244 11380.343
+ 280 313.97609 121.65023 -3388.341 -2921.3254 510.85834 11380.749
+ 290 308.48891 121.54438 -3384.8125 -2925.9586 605.15694 11381.164
+ 300 303.98225 121.46419 -3382.1398 -2929.9893 688.68264 11381.592
+ 310 301.16194 121.35538 -3378.5127 -2930.5572 772.56756 11382.032
+ 320 299.57734 121.33603 -3377.8676 -2932.269 811.10407 11382.487
+ 330 298.20583 121.29686 -3376.5619 -2933.0033 850.91749 11382.958
+ 340 296.68231 121.27869 -3375.9562 -2934.6638 875.27503 11383.445
+ 350 296.07804 121.2376 -3374.5866 -2934.193 890.91889 11383.949
+ 360 297.85202 121.28674 -3376.2248 -2933.1925 843.92836 11384.469
+ 370 302.07191 121.34854 -3378.2848 -2928.9758 765.82512 11385.006
+ 380 307.49834 121.42425 -3380.8082 -2923.4278 672.28582 11385.557
+ 390 312.23703 121.47974 -3382.6579 -2918.229 595.95834 11386.122
+ 400 315.07191 121.54428 -3384.8092 -2916.1636 538.20119 11386.698
+ 410 315.94513 121.55364 -3385.1213 -2915.1768 524.5897 11387.284
+ 420 315.30599 121.57916 -3385.9721 -2916.9783 521.24858 11387.881
+ 430 313.40144 121.54636 -3384.8785 -2918.7176 551.21708 11388.488
+ 440 310.63766 121.51 -3383.6667 -2921.6167 585.62129 11389.105
+ 450 308.5878 121.47864 -3382.6214 -2923.6204 604.44349 11389.733
+ 460 308.95854 121.50288 -3383.4294 -2923.877 573.35315 11390.374
+ 470 311.48972 121.52682 -3384.2274 -2920.91 518.66227 11391.025
+ 480 313.53991 121.55393 -3385.131 -2918.7641 464.40873 11391.686
+ 490 312.7438 121.56121 -3385.3737 -2920.191 442.86257 11392.356
+ 500 309.36576 121.48237 -3382.7455 -2922.5874 478.65718 11393.035
+ 510 306.02972 121.44378 -3381.4592 -2926.2632 503.73832 11393.723
+ 520 304.91443 121.42569 -3380.8562 -2927.3191 503.69667 11394.421
+ 530 306.90624 121.44801 -3381.6004 -2925.1006 461.88876 11395.128
+ 540 310.95566 121.50359 -3383.453 -2920.93 389.09174 11395.845
+ 550 314.97025 121.58624 -3386.2079 -2917.7136 305.58596 11396.569
+ 560 317.27856 121.58689 -3386.2296 -2914.3018 271.64243 11397.299
+ 570 316.65742 121.58979 -3386.3265 -2915.3226 265.5502 11398.034
+ 580 313.57724 121.55613 -3385.2042 -2918.7818 296.4929 11398.775
+ 590 310.76616 121.50776 -3383.592 -2921.3508 332.13482 11399.521
+ 600 310.56557 121.48286 -3382.7619 -2920.8192 337.42905 11400.274
+ 610 312.25189 121.52378 -3384.1259 -2919.6749 301.12723 11401.034
+ 620 313.24348 121.52065 -3384.0218 -2918.0959 287.28351 11401.799
+ 630 311.62555 121.50992 -3383.6639 -2920.1445 300.88185 11402.57
+ 640 306.89182 121.41129 -3380.3762 -2923.8979 376.45557 11403.347
+ 650 300.52127 121.30298 -3376.7659 -2929.7633 469.88722 11404.132
+ 660 295.39559 121.24088 -3374.6961 -2935.3176 534.41022 11404.925
+ 670 293.59119 121.20717 -3373.5724 -2936.8778 557.79376 11405.729
+ 680 295.36949 121.2459 -3374.8633 -2935.5236 520.47729 11406.543
+ 690 299.69654 121.34257 -3378.0857 -2932.3098 439.24953 11407.368
+ 700 304.59438 121.47324 -3382.4412 -2929.3802 343.41809 11408.201
+ 710 307.96318 121.55668 -3385.2225 -2927.1506 284.402 11409.041
+ 720 308.35357 121.56263 -3385.4211 -2926.7686 286.21174 11409.886
+ 730 305.33918 121.48732 -3382.9107 -2928.7418 350.49893 11410.738
+ 740 300.03501 121.40623 -3380.2078 -2933.9285 432.74134 11411.596
+ 750 295.12581 121.33235 -3377.7448 -2938.7676 498.71123 11412.463
+ 760 293.47318 121.31724 -3377.2413 -2940.7222 500.40178 11413.339
+ 770 296.15733 121.36068 -3378.6892 -2938.1776 430.22536 11414.225
+ 780 301.50769 121.4365 -3381.2166 -2932.7467 318.64474 11415.119
+ 790 306.13175 121.49937 -3383.3122 -2927.9645 219.00268 11416.02
+ 800 307.37357 121.53662 -3384.554 -2927.3591 165.57164 11416.925
+ 810 304.85262 121.4546 -3381.8199 -2928.3748 199.62236 11417.834
+ 820 300.60164 121.32558 -3377.5193 -2930.3971 273.18602 11418.746
+ 830 297.77967 121.28163 -3376.0544 -2933.1297 303.65329 11419.664
+ 840 298.49364 121.32122 -3377.374 -2933.3873 268.86417 11420.588
+ 850 302.57668 121.41376 -3380.4586 -2930.3987 179.21637 11421.517
+ 860 308.14872 121.51752 -3383.9175 -2925.5696 66.802979 11422.449
+ 870 313.06449 121.57803 -3385.9345 -2920.2748 -27.644002 11423.383
+ 880 316.30535 121.70702 -3390.2339 -2919.7537 -134.25313 11424.317
+ 890 317.74593 121.72456 -3390.8186 -2918.1956 -177.66609 11425.248
+ 900 316.86746 121.71204 -3390.4013 -2919.085 -181.01119 11426.176
+ 910 312.83916 121.63073 -3387.691 -2922.3665 -122.44293 11427.101
+ 920 306.04955 121.52724 -3384.2412 -2929.0157 -26.251061 11428.024
+ 930 298.70537 121.40199 -3380.0665 -2935.7648 85.194278 11428.946
+ 940 293.16469 121.24629 -3374.8762 -2938.8159 191.47072 11429.87
+ 950 290.52469 121.25346 -3375.1154 -2942.9819 203.84747 11430.798
+ 960 291.09669 121.26724 -3375.5747 -2942.5904 178.59821 11431.73
+ 970 293.99694 121.32293 -3377.4311 -2940.1329 112.43402 11432.665
+ 980 297.31974 121.40213 -3380.071 -2937.8304 32.375746 11433.603
+ 990 299.27867 121.46862 -3382.2872 -2937.1329 -28.673784 11434.542
+ 1000 299.18538 121.45851 -3381.9504 -2936.9349 -39.701634 11435.48
+ 1010 298.23484 121.43293 -3381.0978 -2937.4961 -33.404095 11436.418
+ 1020 298.25068 121.43673 -3381.2242 -2937.5989 -43.442228 11437.355
+ 1030 300.04566 121.44897 -3381.6325 -2935.3373 -71.253925 11438.291
+ 1040 303.03618 121.49472 -3383.1573 -2932.4139 -123.1949 11439.227
+ 1050 305.62588 121.56886 -3385.6285 -2931.0332 -184.60439 11440.16
+ 1060 306.07572 121.55697 -3385.2324 -2929.968 -198.95981 11441.09
+ 1070 304.58306 121.53369 -3384.4562 -2931.412 -196.21389 11442.016
+ 1080 303.06947 121.52182 -3384.0606 -2933.2678 -198.57704 11442.939
+ 1090 302.02905 121.49888 -3383.296 -2934.0506 -197.95326 11443.858
+ 1100 300.12698 121.47618 -3382.5392 -2936.1231 -186.50374 11444.773
+ 1110 297.09858 121.42122 -3380.7073 -2938.7957 -150.78343 11445.685
+ 1120 294.34115 121.37517 -3379.1724 -2941.3623 -122.02811 11446.594
+ 1130 293.53424 121.35643 -3378.5476 -2941.9377 -123.07716 11447.501
+ 1140 294.65948 121.37256 -3379.0854 -2940.8018 -157.77335 11448.406
+ 1150 296.41713 121.39221 -3379.7404 -2938.8424 -203.59962 11449.308
+ 1160 297.79086 121.44045 -3381.3482 -2938.4069 -259.83749 11450.206
+ 1170 298.3438 121.43053 -3381.0176 -2937.2538 -285.02956 11451.1
+ 1180 297.93842 121.42704 -3380.9013 -2937.7405 -299.60577 11451.988
+ 1190 297.07582 121.44281 -3381.4271 -2939.5494 -313.37642 11452.871
+ 1200 296.14975 121.46928 -3382.3095 -2941.8092 -328.47519 11453.747
+ 1210 294.6538 121.41447 -3380.4823 -2942.2071 -307.74563 11454.618
+ 1220 292.18812 121.38165 -3379.3884 -2944.7807 -288.80549 11455.483
+ 1230 289.29587 121.34108 -3378.0359 -2947.7302 -265.02817 11456.343
+ 1240 287.36784 121.30996 -3376.9988 -2949.5609 -253.90577 11457.197
+ 1250 287.9862 121.3445 -3378.15 -2949.7924 -288.61773 11458.047
+ 1260 290.67163 121.38871 -3379.6236 -2947.2715 -343.01375 11458.891
+ 1270 293.05086 121.45117 -3381.7057 -2945.8148 -398.8239 11459.729
+ 1280 293.3269 121.47951 -3382.6504 -2946.3489 -421.98111 11460.559
+ 1290 291.94616 121.43846 -3381.2819 -2947.0341 -404.2175 11461.381
+ 1300 290.48513 121.38016 -3379.3388 -2947.2642 -379.01155 11462.196
+ 1310 289.5049 121.38184 -3379.3947 -2948.7781 -380.76243 11463.004
+ 1320 288.29266 121.33196 -3377.7319 -2948.9185 -361.06431 11463.804
+ 1330 286.50603 121.30718 -3376.906 -2950.75 -346.08019 11464.598
+ 1340 284.97315 121.283 -3376.1 -2952.2241 -334.73457 11465.385
+ 1350 285.0942 121.29648 -3376.5494 -2952.4934 -353.9694 11466.166
+ 1360 287.69797 121.3114 -3377.0467 -2949.1178 -398.93385 11466.94
+ 1370 292.61732 121.4076 -3380.2532 -2945.0072 -497.14612 11467.706
+ 1380 298.30665 121.52966 -3384.3222 -2940.6136 -612.2068 11468.463
+ 1390 303.26834 121.61106 -3387.0353 -2935.9466 -704.13502 11469.208
+ 1400 307.12598 121.70025 -3390.0083 -2933.1817 -784.07577 11469.94
+ 1410 310.72443 111.7597 -3391.99 -2929.811 -903.86882 11470.656
+ 1420 313.08093 111.8142 -3393.8066 -2928.1225 -949.86849 11471.355
+ 1430 311.92564 111.78664 -3392.8879 -2928.9221 -935.79524 11472.035
+ 1440 306.83176 111.65817 -3388.6057 -2932.2167 -853.53977 11472.698
+ 1450 299.93438 111.55501 -3385.1671 -2939.0374 -768.71514 11473.345
+ 1460 294.08607 111.47326 -3382.4419 -2945.0112 -703.16346 11473.976
+ 1470 291.16992 111.42836 -3380.9452 -2947.852 -676.4699 11474.595
+ 1480 290.9146 111.41574 -3380.5247 -2947.8112 -685.08466 11475.2
+ 1490 291.6478 111.44708 -3381.5692 -2947.7652 -719.96734 11475.792
+ 1500 292.27399 111.48844 -3382.948 -2948.2126 -757.50578 11476.37
+ 1510 292.86392 111.49368 -3383.1228 -2947.5099 -780.5594 11476.933
+ 1520 294.51586 111.45732 -3381.9108 -2943.8408 -796.1939 11477.482
+ 1530 298.66244 111.51768 -3383.9226 -2939.6848 -867.25871 11478.016
+ 1540 305.12499 111.6403 -3388.0099 -2934.1596 -977.38849 11478.532
+ 1550 311.42743 111.76444 -3392.148 -2928.9233 -1082.1854 11479.03
+ 1560 314.77279 111.82781 -3394.2604 -2926.0598 -1134.5441 11479.508
+ 1570 313.56967 111.85893 -3395.2978 -2928.8866 -1134.3408 11479.963
+ 1580 308.49422 111.77435 -3392.4784 -2933.6166 -1058.3039 11480.397
+ 1590 302.44777 111.67376 -3389.1252 -2939.2571 -970.9529 11480.811
+ 1600 298.4373 111.6071 -3386.9034 -2943.0005 -916.53485 11481.206
+ 1610 295.87369 121.55327 -3385.1092 -2945.0195 -817.89925 11481.583
+ 1620 291.72057 121.47052 -3382.3506 -2948.4384 -752.40186 11481.945
+ 1630 286.42562 121.4184 -3380.6132 -2954.5768 -688.64573 11482.293
+ 1640 282.3291 121.37996 -3379.3318 -2959.3887 -639.06203 11482.627
+ 1650 280.69222 121.33456 -3377.8185 -2960.3101 -606.99734 11482.949
+ 1660 280.73343 121.33917 -3377.9722 -2960.4025 -610.51545 11483.26
+ 1670 281.20601 121.37523 -3379.1744 -2960.9017 -636.26727 11483.558
+ 1680 281.60706 121.38227 -3379.4092 -2960.54 -658.93964 11483.845
+ 1690 282.43713 121.3773 -3379.2432 -2959.1394 -689.31476 11484.119
+ 1700 284.99283 121.42715 -3380.9051 -2956.9999 -761.53168 11484.379
+ 1710 289.89742 121.53526 -3384.5086 -2953.3082 -877.31243 11484.625
+ 1720 296.08582 121.6352 -3387.84 -2947.4348 -995.24633 11484.854
+ 1730 301.07885 121.72156 -3390.7188 -2942.8868 -1085.6318 11485.064
+ 1740 302.15032 121.73698 -3391.2328 -2941.8071 -1099.7073 11485.253
+ 1750 298.07233 121.65919 -3388.6396 -2945.2796 -1020.8589 11485.421
+ 1760 290.93001 121.53778 -3384.5926 -2951.8563 -892.10072 11485.569
+ 1770 285.26086 121.43907 -3381.3025 -2956.9986 -786.22861 11485.7
+ 1780 284.88806 121.44393 -3381.4644 -2957.715 -771.2769 11485.816
+ 1790 289.64063 121.48617 -3382.8723 -2952.0538 -822.87904 11485.916
+ 1800 296.30929 121.63817 -3387.9389 -2947.2013 -939.04947 11486.001
+ 1810 301.13771 121.7255 -3390.85 -2942.9304 -1015.958 11486.068
+ 1820 301.47473 121.71962 -3390.654 -2942.2332 -1015.8598 11486.115
+ 1830 297.01319 121.63483 -3387.8276 -2946.043 -940.39404 11486.143
+ 1840 289.90986 121.50232 -3383.4108 -2952.1919 -821.5028 11486.153
+ 1850 283.25206 121.42911 -3380.9702 -2959.6543 -726.30851 11486.147
+ 1860 278.66258 121.30252 -3376.7507 -2962.2613 -628.04206 11486.126
+ 1870 276.10297 121.2717 -3375.7234 -2965.0412 -584.08784 11486.094
+ 1880 274.89473 121.24934 -3374.9781 -2966.093 -555.60277 11486.05
+ 1890 274.54298 121.29759 -3376.5863 -2968.2244 -563.00854 11485.995
+ 1900 274.95571 121.28457 -3376.1525 -2967.1767 -557.57811 11485.93
+ 1910 276.40533 121.29814 -3376.6048 -2965.4728 -577.78348 11485.854
+ 1920 279.06323 121.37291 -3379.097 -2964.0116 -639.4629 11485.767
+ 1930 282.47767 121.45348 -3381.7827 -2961.6186 -715.80565 11485.667
+ 1940 285.48772 121.49126 -3383.042 -2958.4007 -775.98055 11485.553
+ 1950 287.34844 121.52401 -3384.1337 -2956.7247 -823.07479 11485.425
+ 1960 288.21792 121.54289 -3384.763 -2956.0607 -852.59982 11485.281
+ 1970 288.98139 121.59131 -3386.3769 -2956.539 -886.92028 11485.12
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+ 9200 285.14294 112.26393 -3408.7977 -2984.6692 329.51839 11335.252
+ 9210 284.58233 112.24429 -3408.143 -2984.8483 318.88752 11336.047
+ 9220 287.12216 112.26454 -3408.8181 -2981.7457 264.88469 11336.848
+ 9230 292.71659 112.38709 -3412.903 -2977.5092 144.48506 11337.654
+ 9240 299.31723 112.47919 -3415.973 -2970.7613 28.37347 11338.464
+ 9250 304.06172 112.52849 -3417.6162 -2965.3474 -52.428205 11339.274
+ 9260 305.28094 112.56615 -3418.8716 -2964.7893 -94.2179 11340.084
+ 9270 302.91079 112.51217 -3417.0724 -2966.5155 -63.846936 11340.893
+ 9280 297.44503 112.42611 -3414.2037 -2971.7768 10.963101 11341.7
+ 9290 289.61498 112.30066 -3410.022 -2979.2416 124.10785 11342.509
+ 9300 280.67249 112.20401 -3406.8005 -2989.3214 234.83036 11343.32
+ 9310 272.96168 112.12012 -3404.0039 -2997.994 326.4095 11344.136
+ 9320 269.3507 112.09667 -3403.2222 -3002.5834 355.32865 11344.958
+ 9330 270.67998 112.16748 -3405.5826 -3002.9667 303.79862 11345.787
+ 9340 274.2089 112.18408 -3406.1362 -2998.2712 250.76017 11346.623
+ 9350 277.36176 112.22981 -3407.6604 -2995.1058 186.80097 11347.463
+ 9360 280.24475 112.26306 -3408.7688 -2991.9259 130.92224 11348.307
+ 9370 284.24341 112.34255 -3411.4183 -2988.6278 55.455202 11349.154
+ 9380 288.70811 112.42198 -3414.0659 -2984.6345 -13.589289 11350.002
+ 9390 290.91585 112.48333 -3416.111 -2983.3957 -49.55133 11350.851
+ 9400 289.42707 112.48282 -3416.0941 -2985.5933 -28.179186 11351.699
+ 9410 285.61854 112.41981 -3413.9937 -2989.1578 34.413115 11352.548
+ 9420 282.26883 112.36048 -3412.016 -2992.1625 86.438158 11353.397
+ 9430 281.11902 112.3301 -3411.0033 -2992.8601 103.34353 11354.248
+ 9440 281.58792 112.23988 -3407.9961 -2989.1554 126.40651 11355.101
+ 9450 281.58545 112.17727 -3405.9089 -2987.0719 142.0187 11355.958
+ 9460 279.76031 112.10388 -3403.4628 -2987.3405 175.6611 11356.817
+ 9470 277.11445 112.07592 -3402.5305 -2990.3438 195.66591 11357.681
+ 9480 276.24296 112.04597 -3401.5324 -2990.642 198.1981 11358.548
+ 9490 279.18678 112.10317 -3403.4391 -2988.1699 131.96405 11359.419
+ 9500 285.62232 112.22262 -3407.4208 -2982.5793 10.204022 11360.293
+ 9510 292.92138 112.3565 -3411.8834 -2976.185 -123.66568 11361.168
+ 9520 298.23784 112.46912 -3415.6372 -2972.031 -228.96731 11362.04
+ 9530 300.44065 112.50596 -3416.8654 -2969.9827 -274.29938 11362.909
+ 9540 300.1625 112.49335 -3416.4449 -2969.976 -274.83813 11363.774
+ 9550 298.28409 112.46184 -3415.3945 -2971.7195 -250.45164 11364.633
+ 9560 294.90643 112.39352 -3413.1173 -2974.4663 -199.16543 11365.488
+ 9570 290.40096 112.35764 -3411.9212 -2979.9718 -153.13997 11366.34
+ 9580 286.29201 112.28111 -3409.3702 -2983.5326 -96.522516 11367.19
+ 9590 284.43019 112.24597 -3408.199 -2985.1307 -75.265393 11368.037
+ 9600 285.51121 112.27581 -3409.1935 -2984.5173 -102.42078 11368.884
+ 9610 288.45354 112.34055 -3411.3518 -2982.299 -156.37938 11369.729
+ 9620 291.32182 112.36459 -3412.1531 -2978.834 -190.69292 11370.572
+ 9630 292.39753 112.34679 -3411.5598 -2976.6406 -191.05473 11371.411
+ 9640 290.87259 112.30526 -3410.1755 -2977.5245 -160.91219 11372.247
+ 9650 287.48488 112.2523 -3408.4099 -2980.7979 -115.67801 11373.081
+ 9660 284.41335 112.17697 -3405.899 -2982.8557 -70.471247 11373.913
+ 9670 282.82188 112.12245 -3404.0816 -2983.4055 -50.822758 11374.744
+ 9680 281.77842 112.0967 -3403.2233 -2984.0993 -52.622951 11375.574
+ 9690 280.6217 112.08879 -3402.9598 -2985.5563 -63.071851 11376.404
+ 9700 280.01648 112.12156 -3404.052 -2987.5487 -91.259523 11377.233
+ 9710 280.63233 112.14306 -3404.7687 -2987.3494 -118.33614 11378.06
+ 9720 281.49434 112.20016 -3406.672 -2987.9705 -153.2615 11378.886
+ 9730 280.71403 112.17063 -3405.6877 -2988.1468 -136.13915 11379.709
+ 9740 277.5257 112.10088 -3403.3627 -2990.5643 -84.219794 11380.53
+ 9750 273.74903 112.0686 -3402.2867 -2995.1057 -47.262096 11381.349
+ 9760 272.67467 112.06158 -3402.0527 -2996.4698 -49.270034 11382.169
+ 9770 275.6271 112.12555 -3404.1849 -2994.2105 -119.5902 11382.987
+ 9780 281.13705 112.2005 -3406.6835 -2988.5134 -221.11487 11383.804
+ 9790 286.56255 112.26217 -3408.7391 -2982.499 -317.76211 11384.616
+ 9800 289.42587 112.30862 -3410.2875 -2979.7884 -383.72706 11385.424
+ 9810 288.5641 112.31641 -3410.5471 -2981.3299 -398.67032 11386.224
+ 9820 285.09817 112.22935 -3407.6449 -2983.583 -349.83673 11387.017
+ 9830 281.59835 112.18914 -3406.3045 -2987.4483 -315.26173 11387.804
+ 9840 280.34136 112.17445 -3405.8149 -2988.8283 -309.04836 11388.586
+ 9850 282.1127 112.15105 -3405.0351 -2985.4139 -326.8267 11389.361
+ 9860 285.987 112.19812 -3406.604 -2981.22 -392.3815 11390.131
+ 9870 290.07281 112.22891 -3407.6304 -2976.1691 -455.73 11390.894
+ 9880 292.98661 112.26374 -3408.7915 -2972.9961 -509.79706 11391.648
+ 9890 293.4771 112.31718 -3410.5726 -2974.0477 -548.94532 11392.394
+ 9900 291.01583 112.25031 -3408.3435 -2975.4795 -514.96551 11393.129
+ 9910 288.3146 102.21877 -3407.2925 -2978.4464 -552.6703 11393.854
+ 9920 289.81888 102.2633 -3408.7767 -2977.6931 -595.04901 11394.569
+ 9930 295.20081 102.38658 -3412.8859 -2973.797 -695.95493 11395.273
+ 9940 301.57118 102.49325 -3416.4418 -2967.8775 -794.95454 11395.964
+ 9950 305.76964 102.57072 -3419.024 -2964.2148 -862.85164 11396.64
+ 9960 306.04627 102.5489 -3418.2967 -2963.076 -860.0359 11397.301
+ 9970 302.3909 102.50659 -3416.8863 -2967.1028 -818.623 11397.945
+ 9980 296.77037 102.38306 -3412.7686 -2971.3451 -733.14902 11398.574
+ 9990 292.19734 102.29924 -3409.9746 -2975.3532 -674.286 11399.189
+ 10000 290.66211 102.28541 -3409.5137 -2977.1759 -667.48493 11399.792
+Loop time of 2.5027 on 1 procs for 10000 steps with 500 atoms
-Performance: 265.040 ns/day, 0.091 hours/ns, 3067.591 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.227 ns/day, 0.070 hours/ns, 3995.683 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.5437 | 2.5437 | 2.5437 | 0.0 | 78.03
-Bond | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.02
-Neigh | 0.017251 | 0.017251 | 0.017251 | 0.0 | 0.53
-Comm | 0.08847 | 0.08847 | 0.08847 | 0.0 | 2.71
-Output | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.03
-Modify | 0.33628 | 0.33628 | 0.33628 | 0.0 | 10.32
-Other | | 0.2725 | | | 8.36
+Pair | 2.0312 | 2.0312 | 2.0312 | 0.0 | 81.16
+Bond | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03
+Neigh | 0.013799 | 0.013799 | 0.013799 | 0.0 | 0.55
+Comm | 0.073534 | 0.073534 | 0.073534 | 0.0 | 2.94
+Output | 0.0074136 | 0.0074136 | 0.0074136 | 0.0 | 0.30
+Modify | 0.23759 | 0.23759 | 0.23759 | 0.0 | 9.49
+Other | | 0.1385 | | | 5.53
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@ Neighbor list builds = 18
Dangerous builds = 0
#write_data ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff --git a/examples/USER/misc/grem/lj-temper/3/log.lammps.3 b/examples/USER/misc/grem/lj-temper/3/log.lammps.3
index 2bd265431d051434107df73aca1ec81a44581b98..4d4060558f54899e4680bcbffc089165920504bb 100644
--- a/examples/USER/misc/grem/lj-temper/3/log.lammps.3
+++ b/examples/USER/misc/grem/lj-temper/3/log.lammps.3
@@ -16,10 +16,6 @@ read_data 3/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 100
-thermo_style custom step temp pe etotal press vol
-timestep 1.0
-
fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso ${press} ${press} 10000.0
@@ -27,135 +23,1044 @@ fix fxnpt all npt temp 300 300 1000.0 iso 0 ${press} 10000.0
fix fxnpt all npt temp 300 300 1000.0 iso 0 0 10000.0
fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
fix fxgREM all grem 930 -.03 -30000 fxnpt
+
+thermo 10
+thermo_style custom step temp f_fxgREM pe etotal press vol
thermo_modify press fxgREM_press
+timestep 1.0
temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
temper/grem 10000 100 930 fxgREM fxnpt 10294 98392
Neighbor list info ...
- 1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
- binsize = 3.5 -> bins = 7 7 7
-Memory usage per processor = 5.38075 Mbytes
-Step Temp PotEng TotEng Press Volume
- 0 290.839 -3356.3647 -2923.7637 13.376266 11488.157
- 100 285.69508 -3350.6878 -2925.738 167.78531 11487.986
- 200 303.33832 -3362.4442 -2911.2515 -285.77881 11487.825
- 300 296.08102 -3356.4942 -2916.0962 -14.958212 11487.267
- 400 293.47704 -3361.3097 -2924.7849 -10.620913 11486.528
- 500 299.4194 -3361.7955 -2916.4318 -50.507149 11485.642
- 600 305.29691 -3363.5524 -2909.4464 -108.7678 11484.625
- 700 303.76824 -3363.3253 -2911.493 -104.4867 11483.395
- 800 294.51417 -3359.4431 -2921.3756 69.012038 11481.959
- 900 317.06683 -3376.5605 -2904.9476 -394.53967 11480.603
- 1000 295.23442 -3359.4678 -2920.3289 140.84436 11479.118
- 1100 295.40528 -3359.5295 -2920.1365 238.50053 11477.82
- 1200 296.4057 -3358.2915 -2917.4104 187.0124 11476.739
- 1300 301.90051 -3364.4524 -2915.3982 37.401199 11475.788
- 1400 292.85338 -3358.8438 -2923.2466 166.77089 11474.892
- 1500 306.57141 -3367.7234 -2911.7217 -37.617278 11474.193
- 1600 303.60667 -3363.5842 -2911.9923 59.354855 11473.503
- 1700 309.11038 -3368.2542 -2908.4759 -77.354272 11473.036
- 1800 300.88534 -3360.8762 -2913.3321 157.35644 11472.739
- 1900 300.76857 -3362.1419 -2914.7714 64.474646 11472.846
- 2000 304.83747 -3362.6904 -2909.2678 74.697763 11473.205
- 2100 303.13383 -3361.2408 -2910.3522 23.427206 11473.697
- 2200 310.28177 -3369.0928 -2907.5722 -54.59024 11474.389
- 2300 301.49445 -3364.3099 -2915.8597 57.698577 11475.107
- 2400 302.32605 -3363.1745 -2913.4874 -101.51258 11475.951
- 2500 312.1335 -3371.5673 -2907.2924 -298.61384 11476.757
- 2600 311.48564 -3369.8118 -2906.5005 -248.29721 11477.348
- 2700 302.70772 -3366.2003 -2915.9455 -112.41764 11477.885
- 2800 296.91863 -3362.2907 -2920.6467 -11.436148 11478.398
- 2900 295.20791 -3360.1207 -2921.0213 28.151935 11478.849
- 3000 298.7181 -3363.3108 -2918.9903 -24.285938 11479.232
- 3100 299.63105 -3361.6655 -2915.987 -85.460877 11479.532
- 3200 299.2326 -3362.7204 -2917.6346 -1.4187391 11479.74
- 3300 292.01842 -3359.6831 -2925.3278 111.54019 11479.801
- 3400 300.40417 -3364.1372 -2917.3087 -35.829416 11479.821
- 3500 303.01655 -3366.1156 -2915.4014 -213.6144 11479.867
- 3600 300.80325 -3367.3344 -2919.9124 -108.94713 11479.727
- 3700 301.93871 -3365.3419 -2916.231 -108.25614 11479.485
- 3800 298.59542 -3364.1482 -2920.0102 -73.755956 11479.116
- 3900 296.82227 -3366.2208 -2924.7202 -102.3413 11478.537
- 4000 298.85366 -3363.1199 -2918.5977 -141.73373 11477.785
- 4100 285.93508 -3361.0953 -2935.7885 33.105452 11476.764
- 4200 294.13198 -3366.6662 -2929.1672 -61.017319 11475.527
- 4300 289.62881 -3360.4118 -2929.6109 72.508715 11474.117
- 4400 292.16548 -3363.2769 -2928.7029 69.460552 11472.679
- 4500 296.10391 -3364.7776 -2924.3455 -44.256514 11471.222
- 4600 298.19488 -3367.9838 -2924.4415 -79.787912 11469.536
- 4700 285.80539 -3358.8854 -2933.7716 197.88821 11467.664
- 4800 306.36811 -3371.2406 -2915.5413 -88.96311 11465.916
- 4900 292.49926 -3361.8643 -2926.7938 185.57775 11464.23
- 5000 290.88226 -3361.5861 -2928.9208 259.04414 11462.735
- 5100 307.58823 -3374.2434 -2916.7292 -29.448909 11461.464
- 5200 302.16928 -3370.5539 -2921.1 -33.25034 11460.298
- 5300 316.06674 -3376.741 -2906.6157 -242.91365 11458.915
- 5400 303.96005 -3370.8575 -2918.7399 -141.06744 11457.186
- 5500 311.74544 -3377.0044 -2913.3067 -274.23168 11455.241
- 5600 300.49781 -3366.7267 -2919.7589 112.99595 11452.946
- 5700 292.28467 -3363.6982 -2928.9469 345.58668 11450.884
- 5800 306.41131 -3375.5954 -2919.8318 44.031034 11449.306
- 5900 304.59946 -3373.6282 -2920.5596 11.550291 11447.886
- 6000 311.8961 -3377.6423 -2913.7205 -109.77328 11446.479
- 6100 291.20342 -3368.383 -2935.24 203.83576 11445.011
- 6200 297.89834 -3373.1747 -2930.0735 26.610471 11443.642
- 6300 300.56911 -3378.1564 -2931.0826 -35.208037 11442.15
- 6400 307.53502 -3382.2265 -2924.7914 -91.070456 11440.514
- 6500 303.68877 -3381.5242 -2929.8102 -47.863863 11438.647
- 6600 307.2743 -3383.4914 -2926.4441 -176.63601 11436.802
- 6700 294.30769 -3379.6274 -2941.8671 24.164729 11434.849
- 6800 303.13931 -3381.7922 -2930.8954 -111.95234 11432.875
- 6900 296.26164 -3381.8788 -2941.2121 -57.549381 11430.738
- 7000 289.01191 -3378.9354 -2949.0521 126.23987 11428.513
- 7100 302.81602 -3388.9706 -2938.5547 -237.78388 11426.322
- 7200 294.50663 -3383.9162 -2945.8599 -39.728782 11423.859
- 7300 290.35305 -3382.6487 -2950.7705 94.790713 11421.387
- 7400 282.82774 -3377.867 -2957.1822 250.1436 11419.087
- 7500 300.09907 -3388.5306 -2942.1559 -155.8278 11416.997
- 7600 297.08335 -3388.2429 -2946.354 -74.771931 11414.718
- 7700 296.10041 -3389.0183 -2948.5914 39.612836 11412.516
- 7800 302.26382 -3392.6735 -2943.079 -108.12678 11410.56
- 7900 299.45316 -3389.6586 -2944.2447 -67.016831 11408.644
- 8000 279.75796 -3383.3458 -2967.227 212.04894 11406.742
- 8100 296.1234 -3391.5243 -2951.0632 14.909942 11405.025
- 8200 283.90018 -3385.3372 -2963.0572 242.009 11403.233
- 8300 294.40491 -3390.3819 -2952.4769 144.49126 11401.685
- 8400 284.83989 -3386.3812 -2962.7034 294.44578 11400.452
- 8500 310.91803 -3399.32 -2936.853 -187.72128 11399.607
- 8600 280.73817 -3381.818 -2964.2413 368.28406 11398.828
- 8700 293.03064 -3389.802 -2953.9412 60.228584 11398.442
- 8800 284.38203 -3385.0501 -2962.0534 283.35374 11398.194
- 8900 296.26156 -3391.0805 -2950.4139 105.69366 11398.307
- 9000 293.15104 -3388.0276 -2951.9876 176.06272 11398.732
- 9100 296.37884 -3387.4524 -2946.6113 188.95802 11399.501
- 9200 299.22093 -3389.1839 -2944.1154 146.14576 11400.688
- 9300 284.90575 -3379.3036 -2955.5278 411.30367 11402.307
- 9400 300.14961 -3385.9354 -2939.4856 205.76471 11404.592
- 9500 298.23305 -3382.4734 -2938.8744 283.06153 11407.279
- 9600 282.24345 -3371.4137 -2951.598 615.47273 11410.426
- 9700 318.39873 -3390.0399 -2916.4459 -28.07165 11414.311
- 9800 311.94009 -3386.2127 -2922.2255 70.507396 11418.547
- 9900 317.20428 -3383.9541 -2912.1367 -26.751232 11423.218
- 10000 318.36799 -3382.5532 -2909.0049 -46.362454 11428.313
-Loop time of 3.25989 on 1 procs for 10000 steps with 500 atoms
+ binsize = 3.5, bins = 7 7 7
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes
+Step Temp f_fxgREM PotEng TotEng Press Volume
+ 0 290.839 130.69094 -3356.3647 -2923.7637 13.376266 11488.157
+ 10 298.49016 130.86737 -3362.2456 -2918.2641 -139.01604 11488.157
+ 20 305.83037 130.96693 -3365.5642 -2910.6647 -254.45224 11488.154
+ 30 310.23182 131.06065 -3368.6884 -2907.2421 -332.60751 11488.147
+ 40 310.27284 131.0497 -3368.3232 -2906.8159 -322.86391 11488.133
+ 50 306.53667 130.92563 -3364.1878 -2908.2377 -229.32421 11488.113
+ 60 301.05575 130.86235 -3362.0784 -2914.2808 -139.22921 11488.089
+ 70 295.62185 130.74887 -3358.2958 -2918.5807 -30.488671 11488.062
+ 80 291.00386 130.62365 -3354.1217 -2921.2755 71.019816 11488.035
+ 90 287.64085 130.55052 -3351.684 -2923.84 136.24318 11488.009
+ 100 285.69508 130.52063 -3350.6878 -2925.738 167.78531 11487.986
+ 110 285.01446 130.47978 -3349.3259 -2925.3885 187.55076 11487.966
+ 120 285.5602 130.50213 -3350.0709 -2925.3218 166.71919 11487.95
+ 130 287.3227 130.55196 -3351.7321 -2924.3613 117.78775 11487.937
+ 140 290.25957 130.63244 -3354.4147 -2922.6756 40.299682 11487.926
+ 150 294.42021 130.70913 -3356.9709 -2919.0432 -49.667147 11487.916
+ 160 299.06616 130.7992 -3359.9734 -2915.1351 -148.10202 11487.905
+ 170 302.27193 130.85741 -3361.9138 -2912.3072 -219.90367 11487.892
+ 180 303.13784 130.86602 -3362.2007 -2911.3062 -249.85871 11487.874
+ 190 302.80628 130.87507 -3362.5024 -2912.101 -267.67656 11487.852
+ 200 303.33832 130.87333 -3362.4442 -2911.2515 -285.77881 11487.825
+ 210 305.5023 130.89943 -3363.3144 -2908.9029 -322.79381 11487.792
+ 220 307.85065 130.92123 -3364.0411 -2906.1366 -351.67602 11487.753
+ 230 308.22104 130.93218 -3364.406 -2905.9506 -348.91637 11487.707
+ 240 305.74564 130.91929 -3363.9764 -2909.2029 -303.52406 11487.654
+ 250 301.78413 130.84598 -3361.5326 -2912.6516 -216.19532 11487.596
+ 260 298.46788 130.79715 -3359.9048 -2915.9565 -141.52764 11487.534
+ 270 296.63349 130.7376 -3357.92 -2916.7002 -78.205751 11487.469
+ 280 295.89932 130.72322 -3357.4406 -2917.3128 -46.177821 11487.402
+ 290 295.70212 130.70344 -3356.7815 -2916.947 -22.759891 11487.335
+ 300 296.08102 130.69483 -3356.4942 -2916.0962 -14.958212 11487.267
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+ 9900 317.20428 121.51862 -3383.9541 -2912.1367 -26.751232 11423.218
+ 9910 322.01402 121.62253 -3387.4177 -2908.4463 -114.41883 11423.707
+ 9920 319.17778 121.54485 -3384.8285 -2910.0757 -51.898249 11424.195
+ 9930 309.068 121.37161 -3379.0535 -2919.3383 121.82333 11424.683
+ 9940 295.19905 121.13123 -3371.0411 -2931.9549 355.38766 11425.174
+ 9950 283.24166 120.94189 -3364.7297 -2943.4292 543.86415 11425.673
+ 9960 278.89942 120.87426 -3362.4754 -2947.6337 605.50591 11426.182
+ 9970 284.59829 120.96752 -3365.5839 -2942.2655 505.31899 11426.703
+ 9980 297.42507 121.21278 -3373.7593 -2931.3621 277.96374 11427.235
+ 9990 310.57569 121.40093 -3380.0309 -2918.0731 68.495001 11427.773
+ 10000 318.36799 121.47659 -3382.5532 -2909.0049 -46.362454 11428.313
+Loop time of 2.5028 on 1 procs for 10000 steps with 500 atoms
-Performance: 265.040 ns/day, 0.091 hours/ns, 3067.588 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 345.213 ns/day, 0.070 hours/ns, 3995.527 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.5437 | 2.5437 | 2.5437 | 0.0 | 78.03
-Bond | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.03
-Neigh | 0.027397 | 0.027397 | 0.027397 | 0.0 | 0.84
-Comm | 0.088112 | 0.088112 | 0.088112 | 0.0 | 2.70
-Output | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.03
-Modify | 0.33726 | 0.33726 | 0.33726 | 0.0 | 10.35
-Other | | 0.2614 | | | 8.02
+Pair | 2.0314 | 2.0314 | 2.0314 | 0.0 | 81.16
+Bond | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04
+Neigh | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.90
+Comm | 0.074236 | 0.074236 | 0.074236 | 0.0 | 2.97
+Output | 0.0073647 | 0.0073647 | 0.0073647 | 0.0 | 0.29
+Modify | 0.23464 | 0.23464 | 0.23464 | 0.0 | 9.38
+Other | | 0.1319 | | | 5.27
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,4 +1076,4 @@ Neighbor list builds = 29
Dangerous builds = 0
#write_data ${rep}/lj-out.data
-Total wall time: 0:00:03
+Total wall time: 0:00:02
diff --git a/examples/USER/misc/grem/lj-temper/in.gREM-temper b/examples/USER/misc/grem/lj-temper/in.gREM-temper
index 9e94edec7968deef9929b4e6bee41621ea06e8c6..8aa495d9d23624ff49b5091a477e02ea06a7e9a0 100644
--- a/examples/USER/misc/grem/lj-temper/in.gREM-temper
+++ b/examples/USER/misc/grem/lj-temper/in.gREM-temper
@@ -18,14 +18,14 @@ read_data ${rep}/lj.data
#dump dump all xyz 1000 ${rep}/dump.xyz
-thermo 10
-thermo_style custom step temp pe etotal press vol
-timestep 1.0
-
fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
+
+thermo 10
+thermo_style custom step temp f_fxgREM pe etotal press vol
thermo_modify press fxgREM_press
+timestep 1.0
-temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
+temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
#write_data ${rep}/lj-out.data
diff --git a/examples/USER/tally/log.12Jun17.force.1 b/examples/USER/tally/log.12Jun17.force.1
new file mode 100644
index 0000000000000000000000000000000000000000..98b3bad2457c44d328556eecf183f537be2b9b93
--- /dev/null
+++ b/examples/USER/tally/log.12Jun17.force.1
@@ -0,0 +1,177 @@
+LAMMPS (19 May 2017)
+
+units real
+atom_style full
+
+read_data data.spce
+ orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 4500 atoms
+ scanning bonds ...
+ 2 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 3000 bonds
+ reading angles ...
+ 1500 angles
+ 2 = max # of 1-2 neighbors
+ 1 = max # of 1-3 neighbors
+ 1 = max # of 1-4 neighbors
+ 2 = max # of special neighbors
+
+pair_style lj/cut/coul/long 12.0 12.0
+kspace_style pppm 1.0e-4
+
+pair_coeff 1 1 0.15535 3.166
+pair_coeff * 2 0.0000 0.0000
+
+bond_style harmonic
+angle_style harmonic
+dihedral_style none
+improper_style none
+
+bond_coeff 1 1000.00 1.000
+angle_coeff 1 100.0 109.47
+
+special_bonds lj/coul 0.0 0.0 1.0
+ 2 = max # of 1-2 neighbors
+ 1 = max # of 1-3 neighbors
+ 2 = max # of special neighbors
+
+neighbor 2.0 bin
+
+fix 1 all shake 0.0001 20 0 b 1 a 1
+ 0 = # of size 2 clusters
+ 0 = # of size 3 clusters
+ 0 = # of size 4 clusters
+ 1500 = # of frozen angles
+fix 2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 8000 3375
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 26.54 | 26.54 | 26.54 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16692.358 0 -16692.358 -1289.8319
+Loop time of 3e-06 on 1 procs for 0 steps with 4500 atoms
+
+
+group one molecule 1 2
+6 atoms in group one
+
+# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords
+
+# compute pairwise force between two molecules and everybody
+compute fpa one group/group all pair yes kspace no boundary no
+# tally pairwise force between two molecules and the all molecules
+compute c1 one force/tally all
+# tally the force of all with all (should be zero)
+compute c2 all force/tally all
+# collect per atom data. only reduce over the first group.
+compute one one reduce sum c_c1[1] c_c1[2] c_c1[3]
+compute red all reduce sum c_c2[1] c_c2[2] c_c2[3]
+# determine magnitude of force
+variable fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
+variable for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
+# round to 10**-10 absolute precision.
+variable ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
+variable all equal round(1e10*c_c2)*1e-10
+
+velocity all create 300 432567 dist uniform
+
+timestep 2.0
+
+# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
+thermo_style custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all
+thermo 10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 8000 3375
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) compute group/group, occasional, copy from (1)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 28.47 | 28.47 | 28.47 Mbytes
+Step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all
+ 0 22.7331 22.7331 22.7331 -17.068295 -17.068295 -8.8348335 -8.8348334 -12.141369 -12.141369 0 0
+ 10 11.736901 11.736901 11.736901 -3.3897029 -3.3897029 9.1193856 9.1193856 -6.5651786 -6.5651786 0 0
+ 20 5.6120339 5.6120339 5.6120339 -0.60046861 -0.60046861 -4.4481306 -4.4481306 3.3687528 3.3687528 0 0
+ 30 17.29261 17.29261 17.29261 6.179302 6.179302 -10.593979 -10.593979 12.190906 12.190906 0 0
+ 40 18.664433 18.664433 18.664433 5.4727782 5.4727782 -6.9329319 -6.9329319 16.442148 16.442148 0 0
+ 50 12.130407 12.130407 12.130407 -1.0321196 -1.0321196 8.0035558 8.0035558 -9.0567428 -9.0567428 0 0
+Loop time of 13.9507 on 1 procs for 50 steps with 4500 atoms
+
+Performance: 0.619 ns/day, 38.752 hours/ns, 3.584 timesteps/s
+32.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 12.594 | 12.594 | 12.594 | 0.0 | 90.27
+Bond | 7.3e-05 | 7.3e-05 | 7.3e-05 | 0.0 | 0.00
+Kspace | 0.56296 | 0.56296 | 0.56296 | 0.0 | 4.04
+Neigh | 0.65858 | 0.65858 | 0.65858 | 0.0 | 4.72
+Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 0.14
+Output | 0.055025 | 0.055025 | 0.055025 | 0.0 | 0.39
+Modify | 0.057276 | 0.057276 | 0.057276 | 0.0 | 0.41
+Other | | 0.004003 | | | 0.03
+
+Nlocal: 4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 21131 ave 21131 max 21131 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
+Ave special neighs/atom = 2
+Neighbor list builds = 4
+Dangerous builds = 1
+
+Total wall time: 0:00:15
diff --git a/examples/USER/tally/log.12Jun17.force.4 b/examples/USER/tally/log.12Jun17.force.4
new file mode 100644
index 0000000000000000000000000000000000000000..4238173fb60e3a5eb806da82101b0282c0185cac
--- /dev/null
+++ b/examples/USER/tally/log.12Jun17.force.4
@@ -0,0 +1,177 @@
+LAMMPS (19 May 2017)
+
+units real
+atom_style full
+
+read_data data.spce
+ orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 4500 atoms
+ scanning bonds ...
+ 2 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 3000 bonds
+ reading angles ...
+ 1500 angles
+ 2 = max # of 1-2 neighbors
+ 1 = max # of 1-3 neighbors
+ 1 = max # of 1-4 neighbors
+ 2 = max # of special neighbors
+
+pair_style lj/cut/coul/long 12.0 12.0
+kspace_style pppm 1.0e-4
+
+pair_coeff 1 1 0.15535 3.166
+pair_coeff * 2 0.0000 0.0000
+
+bond_style harmonic
+angle_style harmonic
+dihedral_style none
+improper_style none
+
+bond_coeff 1 1000.00 1.000
+angle_coeff 1 100.0 109.47
+
+special_bonds lj/coul 0.0 0.0 1.0
+ 2 = max # of 1-2 neighbors
+ 1 = max # of 1-3 neighbors
+ 2 = max # of special neighbors
+
+neighbor 2.0 bin
+
+fix 1 all shake 0.0001 20 0 b 1 a 1
+ 0 = # of size 2 clusters
+ 0 = # of size 3 clusters
+ 0 = # of size 4 clusters
+ 1500 = # of frozen angles
+fix 2 all nvt temp 300.0 300.0 100.0
+
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3380 960
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.61 | 10.61 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16692.358 0 -16692.358 -1289.8319
+Loop time of 4.5e-06 on 4 procs for 0 steps with 4500 atoms
+
+
+group one molecule 1 2
+6 atoms in group one
+
+# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords
+
+# compute pairwise force between two molecules and everybody
+compute fpa one group/group all pair yes kspace no boundary no
+# tally pairwise force between two molecules and the all molecules
+compute c1 one force/tally all
+# tally the force of all with all (should be zero)
+compute c2 all force/tally all
+# collect per atom data. only reduce over the first group.
+compute one one reduce sum c_c1[1] c_c1[2] c_c1[3]
+compute red all reduce sum c_c2[1] c_c2[2] c_c2[3]
+# determine magnitude of force
+variable fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
+variable for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
+# round to 10**-10 absolute precision.
+variable ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
+variable all equal round(1e10*c_c2)*1e-10
+
+velocity all create 300 432567 dist uniform
+
+timestep 2.0
+
+# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
+thermo_style custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all
+thermo 10
+
+run 50
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3380 960
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:77)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) compute group/group, occasional, copy from (1)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.59 | 11.6 Mbytes
+Step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref v_all
+ 0 22.7331 22.7331 22.7331 -17.068295 -17.068295 -8.8348335 -8.8348334 -12.141369 -12.141369 0 0
+ 10 11.736901 11.736901 11.736901 -3.3897029 -3.3897029 9.1193856 9.1193856 -6.5651786 -6.5651786 0 0
+ 20 5.6120339 5.6120339 5.6120339 -0.60046861 -0.60046861 -4.4481306 -4.4481306 3.3687528 3.3687528 0 0
+ 30 17.29261 17.29261 17.29261 6.179302 6.179302 -10.593979 -10.593979 12.190906 12.190906 0 0
+ 40 18.664433 18.664433 18.664433 5.4727782 5.4727782 -6.9329319 -6.9329319 16.442148 16.442148 0 0
+ 50 12.130407 12.130407 12.130407 -1.0321196 -1.0321196 8.0035558 8.0035558 -9.0567428 -9.0567428 0 0
+Loop time of 4.31614 on 4 procs for 50 steps with 4500 atoms
+
+Performance: 2.002 ns/day, 11.989 hours/ns, 11.584 timesteps/s
+31.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 3.5075 | 3.6114 | 3.7489 | 4.7 | 83.67
+Bond | 8.6e-05 | 0.00010525 | 0.000141 | 0.0 | 0.00
+Kspace | 0.2581 | 0.39489 | 0.49723 | 14.2 | 9.15
+Neigh | 0.19826 | 0.19888 | 0.19918 | 0.1 | 4.61
+Comm | 0.034639 | 0.037137 | 0.038938 | 0.9 | 0.86
+Output | 0.025465 | 0.025997 | 0.027558 | 0.6 | 0.60
+Modify | 0.044022 | 0.044175 | 0.044407 | 0.1 | 1.02
+Other | | 0.003593 | | | 0.08
+
+Nlocal: 1125 ave 1148 max 1097 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost: 12212.5 ave 12269 max 12162 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Neighs: 650496 ave 675112 max 631353 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
+Ave special neighs/atom = 2
+Neighbor list builds = 4
+Dangerous builds = 1
+
+Total wall time: 0:00:04
diff --git a/examples/USER/tally/log.21Aug15.pe.1 b/examples/USER/tally/log.12Jun17.pe.1
similarity index 50%
rename from examples/USER/tally/log.21Aug15.pe.1
rename to examples/USER/tally/log.12Jun17.pe.1
index aea553003871b4fec713295409636c14f3afb446..8b0f7534144b7b00ad05ec59926250503934a0a9 100644
--- a/examples/USER/tally/log.21Aug15.pe.1
+++ b/examples/USER/tally/log.12Jun17.pe.1
@@ -1,5 +1,4 @@
-LAMMPS (21 Aug 2015-ICMS)
- using 1 OpenMP thread(s) per MPI task
+LAMMPS (19 May 2017)
units real
atom_style full
@@ -50,6 +49,35 @@ fix 1 all shake 0.0001 20 0 b 1 a 1
1500 = # of frozen angles
fix 2 all nvt temp 300.0 300.0 100.0
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 8000 3375
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 26.54 | 26.54 | 26.54 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16692.358 0 -16692.358 -1289.8319
+Loop time of 1e-06 on 1 procs for 0 steps with 4500 atoms
+
+
group oxy type 1
1500 atoms in group oxy
group hyd type 2
@@ -88,6 +116,7 @@ thermo 10
run 50
PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.218482
grid = 15 15 15
stencil order = 5
@@ -95,38 +124,49 @@ PPPM initialization ...
estimated relative force accuracy = 9.61968e-05
using double precision FFTs
3d grid and FFT values/proc = 8000 3375
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
Neighbor list info ...
- 2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
- binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 17.381 Mbytes
-Step epa epa E_vdwl vdwl E_coul coul eref pe c2 pair
- 0 -516632.19 -516632.19 3169.9382 3169.9382 46213.889 46213.889 49383.827 49383.827 49383.827 49383.827
- 10 -517027.36 -517027.36 3099.1322 3099.1322 45891.84 45891.84 48990.972 48990.972 48990.972 48990.972
- 20 -516828.06 -516828.06 3101.4321 3101.4321 45884.14 45884.14 48985.572 48985.572 48985.572 48985.572
- 30 -517032.1 -517032.1 3198.5939 3198.5939 45793.571 45793.571 48992.165 48992.165 48992.165 48992.165
- 40 -517095.56 -517095.56 3244.0797 3244.0797 45715.265 45715.265 48959.345 48959.345 48959.345 48959.345
- 50 -517273.54 -517273.54 3274.9142 3274.9142 45665.997 45665.997 48940.911 48940.911 48940.911 48940.911
-
-Loop time of 4.31105 on 1 procs for 50 steps with 4500 atoms
-100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-Performance: 2.004 ns/day 11.975 hours/ns 11.598 timesteps/s
-
-MPI task timings breakdown:
+ binsize = 7, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) compute group/group, occasional, copy from (1)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 29.08 | 29.08 | 29.08 Mbytes
+Step c_epa v_epa E_vdwl v_vdwl E_coul v_coul v_eref v_pe c_c2 v_pair
+ 0 -516634.27 -516634.27 3169.9427 3169.9427 46212.482 46212.482 49382.425 49382.425 49382.425 49382.425
+ 10 -517027.35 -517027.35 3099.1374 3099.1374 45891.866 45891.866 48991.003 48991.003 48991.003 48991.003
+ 20 -516828.05 -516828.05 3101.4373 3101.4373 45884.156 45884.156 48985.594 48985.594 48985.594 48985.594
+ 30 -517032.07 -517032.07 3198.5951 3198.5951 45793.595 45793.595 48992.191 48992.191 48992.191 48992.191
+ 40 -517095.54 -517095.54 3244.0771 3244.0771 45715.292 45715.292 48959.369 48959.369 48959.369 48959.369
+ 50 -517273.5 -517273.5 3274.9097 3274.9097 45666.025 45666.025 48940.935 48940.935 48940.935 48940.935
+Loop time of 15.3339 on 1 procs for 50 steps with 4500 atoms
+
+Performance: 0.563 ns/day, 42.594 hours/ns, 3.261 timesteps/s
+32.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.5071 | 3.5071 | 3.5071 | 0.0 | 81.35
-Bond | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01
-Kspace | 0.19991 | 0.19991 | 0.19991 | 0.0 | 4.64
-Neigh | 0.31459 | 0.31459 | 0.31459 | 0.0 | 7.30
-Comm | 0.010338 | 0.010338 | 0.010338 | 0.0 | 0.24
-Output | 0.24722 | 0.24722 | 0.24722 | 0.0 | 5.73
-Modify | 0.029466 | 0.029466 | 0.029466 | 0.0 | 0.68
-Other | | 0.002182 | | | 0.05
+Pair | 13.432 | 13.432 | 13.432 | 0.0 | 87.60
+Bond | 0.000365 | 0.000365 | 0.000365 | 0.0 | 0.00
+Kspace | 0.581 | 0.581 | 0.581 | 0.0 | 3.79
+Neigh | 0.66081 | 0.66081 | 0.66081 | 0.0 | 4.31
+Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 0.13
+Output | 0.57731 | 0.57731 | 0.57731 | 0.0 | 3.76
+Modify | 0.058515 | 0.058515 | 0.058515 | 0.0 | 0.38
+Other | | 0.003889 | | | 0.03
Nlocal: 4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -135,10 +175,10 @@ Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
Ave special neighs/atom = 2
Neighbor list builds = 4
Dangerous builds = 1
-Total wall time: 0:00:04
+Total wall time: 0:00:16
diff --git a/examples/USER/tally/log.21Aug15.pe.4 b/examples/USER/tally/log.12Jun17.pe.4
similarity index 50%
rename from examples/USER/tally/log.21Aug15.pe.4
rename to examples/USER/tally/log.12Jun17.pe.4
index 303af555ff2655073827812bfdeab7e737731b39..f684fabe01032051684737adf1241a6b0471a78a 100644
--- a/examples/USER/tally/log.21Aug15.pe.4
+++ b/examples/USER/tally/log.12Jun17.pe.4
@@ -1,5 +1,4 @@
-LAMMPS (21 Aug 2015-ICMS)
- using 1 OpenMP thread(s) per MPI task
+LAMMPS (19 May 2017)
units real
atom_style full
@@ -50,6 +49,35 @@ fix 1 all shake 0.0001 20 0 b 1 a 1
1500 = # of frozen angles
fix 2 all nvt temp 300.0 300.0 100.0
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3380 960
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.61 | 10.61 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16692.358 0 -16692.358 -1289.8319
+Loop time of 1.75e-06 on 4 procs for 0 steps with 4500 atoms
+
+
group oxy type 1
1500 atoms in group oxy
group hyd type 2
@@ -88,6 +116,7 @@ thermo 10
run 50
PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.218482
grid = 15 15 15
stencil order = 5
@@ -95,38 +124,49 @@ PPPM initialization ...
estimated relative force accuracy = 9.61968e-05
using double precision FFTs
3d grid and FFT values/proc = 3380 960
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
-WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
+WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:77)
Neighbor list info ...
- 2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
- binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 8.44413 Mbytes
-Step epa epa E_vdwl vdwl E_coul coul eref pe c2 pair
- 0 -516632.19 -516632.19 3169.9382 3169.9382 46213.889 46213.889 49383.827 49383.827 49383.827 49383.827
- 10 -517027.36 -517027.36 3099.1322 3099.1322 45891.84 45891.84 48990.972 48990.972 48990.972 48990.972
- 20 -516828.06 -516828.06 3101.4321 3101.4321 45884.14 45884.14 48985.572 48985.572 48985.572 48985.572
- 30 -517032.1 -517032.1 3198.5939 3198.5939 45793.571 45793.571 48992.165 48992.165 48992.165 48992.165
- 40 -517095.56 -517095.56 3244.0797 3244.0797 45715.265 45715.265 48959.345 48959.345 48959.345 48959.345
- 50 -517273.54 -517273.54 3274.9142 3274.9142 45665.997 45665.997 48940.911 48940.911 48940.911 48940.911
-
-Loop time of 1.20533 on 4 procs for 50 steps with 4500 atoms
-100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 7.168 ns/day 3.348 hours/ns 41.482 timesteps/s
-
-MPI task timings breakdown:
+ binsize = 7, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) compute group/group, occasional, copy from (1)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.87 | 11.88 Mbytes
+Step c_epa v_epa E_vdwl v_vdwl E_coul v_coul v_eref v_pe c_c2 v_pair
+ 0 -516634.27 -516634.27 3169.9427 3169.9427 46212.482 46212.482 49382.425 49382.425 49382.425 49382.425
+ 10 -517027.35 -517027.35 3099.1374 3099.1374 45891.866 45891.866 48991.003 48991.003 48991.003 48991.003
+ 20 -516828.05 -516828.05 3101.4373 3101.4373 45884.156 45884.156 48985.594 48985.594 48985.594 48985.594
+ 30 -517032.07 -517032.07 3198.5951 3198.5951 45793.595 45793.595 48992.191 48992.191 48992.191 48992.191
+ 40 -517095.54 -517095.54 3244.0771 3244.0771 45715.292 45715.292 48959.369 48959.369 48959.369 48959.369
+ 50 -517273.5 -517273.5 3274.9097 3274.9097 45666.025 45666.025 48940.935 48940.935 48940.935 48940.935
+Loop time of 2.32344 on 4 procs for 50 steps with 4500 atoms
+
+Performance: 3.719 ns/day, 6.454 hours/ns, 21.520 timesteps/s
+64.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.87053 | 0.90325 | 0.94364 | 2.8 | 74.94
-Bond | 0.00015402 | 0.00018191 | 0.00020909 | 0.2 | 0.02
-Kspace | 0.061657 | 0.10164 | 0.13394 | 8.4 | 8.43
-Neigh | 0.088292 | 0.088332 | 0.088373 | 0.0 | 7.33
-Comm | 0.017319 | 0.017806 | 0.018291 | 0.4 | 1.48
-Output | 0.07067 | 0.070706 | 0.070813 | 0.0 | 5.87
-Modify | 0.021655 | 0.021694 | 0.02173 | 0.0 | 1.80
-Other | | 0.001719 | | | 0.14
+Pair | 1.5561 | 1.8883 | 2.0327 | 14.1 | 81.27
+Bond | 8.8e-05 | 0.000116 | 0.000135 | 0.0 | 0.00
+Kspace | 0.094718 | 0.1933 | 0.26055 | 14.1 | 8.32
+Neigh | 0.085117 | 0.1073 | 0.1147 | 3.9 | 4.62
+Comm | 0.014156 | 0.017907 | 0.020005 | 1.8 | 0.77
+Output | 0.071634 | 0.090599 | 0.097665 | 3.6 | 3.90
+Modify | 0.019447 | 0.024101 | 0.026277 | 1.8 | 1.04
+Other | | 0.001804 | | | 0.08
Nlocal: 1125 ave 1148 max 1097 min
Histogram: 1 0 0 1 0 0 0 0 1 1
@@ -135,10 +175,10 @@ Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 650496 ave 675112 max 631353 min
Histogram: 1 0 0 1 1 0 0 0 0 1
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
+Total # of neighbors = 2601983
+Ave neighs/atom = 578.218
Ave special neighs/atom = 2
Neighbor list builds = 4
Dangerous builds = 1
-Total wall time: 0:00:01
+Total wall time: 0:00:02
diff --git a/examples/USER/tally/log.21Aug15.stress.1 b/examples/USER/tally/log.12Jun17.stress.1
similarity index 56%
rename from examples/USER/tally/log.21Aug15.stress.1
rename to examples/USER/tally/log.12Jun17.stress.1
index c20b51559655d55f10d69024485f95f791214975..a76012487cca3c6d73f4331fc27f62165d326c8d 100644
--- a/examples/USER/tally/log.21Aug15.stress.1
+++ b/examples/USER/tally/log.12Jun17.stress.1
@@ -1,5 +1,4 @@
-LAMMPS (21 Aug 2015-ICMS)
- using 1 OpenMP thread(s) per MPI task
+LAMMPS (19 May 2017)
units real
atom_style full
@@ -50,6 +49,35 @@ fix 1 all shake 0.0001 20 0 b 1 a 1
1500 = # of frozen angles
fix 2 all nvt temp 300.0 300.0 100.0
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 8000 3375
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 26.54 | 26.54 | 26.54 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16692.358 0 -16692.358 -1289.8319
+Loop time of 2e-06 on 1 procs for 0 steps with 4500 atoms
+
+
group one molecule 1 2
6 atoms in group one
@@ -79,6 +107,7 @@ thermo 10
run 50
PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.218482
grid = 15 15 15
stencil order = 5
@@ -86,38 +115,32 @@ PPPM initialization ...
estimated relative force accuracy = 9.61968e-05
using double precision FFTs
3d grid and FFT values/proc = 8000 3375
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 24.631 Mbytes
-Step press spa press one ref
- 0 26497.547 26497.547 26497.547 -2357033.6 -2357033.6
- 10 23665.073 23665.073 23665.073 -2096057.3 -2096057.3
- 20 23338.149 23338.149 23338.149 -2034283 -2034283
- 30 25946.4 25946.4 25946.4 -2002817 -2002817
- 40 27238.349 27238.349 27238.349 -2155411.5 -2155411.5
- 50 27783.092 27783.092 27783.092 -1862190.3 -1862190.3
-
-Loop time of 4.15609 on 1 procs for 50 steps with 4500 atoms
-100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-Performance: 2.079 ns/day 11.545 hours/ns 12.031 timesteps/s
-
-MPI task timings breakdown:
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+Per MPI rank memory allocation (min/avg/max) = 35.9 | 35.9 | 35.9 Mbytes
+Step c_press v_spa v_press v_one v_ref
+ 0 26496.811 26496.811 26496.811 -2356992.7 -2356992.7
+ 10 23665.129 23665.129 23665.129 -2096059 -2096059
+ 20 23338.197 23338.197 23338.197 -2034284.1 -2034284.1
+ 30 25946.434 25946.434 25946.434 -2002815.3 -2002815.3
+ 40 27238.374 27238.374 27238.374 -2155408.7 -2155408.7
+ 50 27783.107 27783.107 27783.107 -1862191.5 -1862191.5
+Loop time of 14.2089 on 1 procs for 50 steps with 4500 atoms
+
+Performance: 0.608 ns/day, 39.469 hours/ns, 3.519 timesteps/s
+32.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.6444 | 3.6444 | 3.6444 | 0.0 | 87.69
-Bond | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.04
-Kspace | 0.22345 | 0.22345 | 0.22345 | 0.0 | 5.38
-Neigh | 0.23588 | 0.23588 | 0.23588 | 0.0 | 5.68
-Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 0.24
-Output | 0.0084085 | 0.0084085 | 0.0084085 | 0.0 | 0.20
-Modify | 0.029978 | 0.029978 | 0.029978 | 0.0 | 0.72
-Other | | 0.002368 | | | 0.06
+Pair | 12.983 | 12.983 | 12.983 | 0.0 | 91.37
+Bond | 0.002788 | 0.002788 | 0.002788 | 0.0 | 0.02
+Kspace | 0.62745 | 0.62745 | 0.62745 | 0.0 | 4.42
+Neigh | 0.49839 | 0.49839 | 0.49839 | 0.0 | 3.51
+Comm | 0.018597 | 0.018597 | 0.018597 | 0.0 | 0.13
+Output | 0.015852 | 0.015852 | 0.015852 | 0.0 | 0.11
+Modify | 0.058415 | 0.058415 | 0.058415 | 0.0 | 0.41
+Other | | 0.004126 | | | 0.03
Nlocal: 4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -132,4 +155,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0
-Total wall time: 0:00:04
+Total wall time: 0:00:15
diff --git a/examples/USER/tally/log.21Aug15.stress.4 b/examples/USER/tally/log.12Jun17.stress.4
similarity index 55%
rename from examples/USER/tally/log.21Aug15.stress.4
rename to examples/USER/tally/log.12Jun17.stress.4
index c681960c99d4759c302907fbb07791281d6c48d9..37bb60f013ee2b589a569a11a65139b6cc0a3f10 100644
--- a/examples/USER/tally/log.21Aug15.stress.4
+++ b/examples/USER/tally/log.12Jun17.stress.4
@@ -1,5 +1,4 @@
-LAMMPS (21 Aug 2015-ICMS)
- using 1 OpenMP thread(s) per MPI task
+LAMMPS (19 May 2017)
units real
atom_style full
@@ -50,6 +49,35 @@ fix 1 all shake 0.0001 20 0 b 1 a 1
1500 = # of frozen angles
fix 2 all nvt temp 300.0 300.0 100.0
+# make certain that shake constraints are satisfied
+run 0 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.218482
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0319435
+ estimated relative force accuracy = 9.61968e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3380 960
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 6 6 6
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.61 | 10.61 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16692.358 0 -16692.358 -1289.8319
+Loop time of 4e-06 on 4 procs for 0 steps with 4500 atoms
+
+
group one molecule 1 2
6 atoms in group one
@@ -79,6 +107,7 @@ thermo 10
run 50
PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.218482
grid = 15 15 15
stencil order = 5
@@ -86,44 +115,38 @@ PPPM initialization ...
estimated relative force accuracy = 9.61968e-05
using double precision FFTs
3d grid and FFT values/proc = 3380 960
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:75)
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 12.0691 Mbytes
-Step press spa press one ref
- 0 26497.547 26497.547 26497.547 -2357033.6 -2357033.6
- 10 23665.073 23665.073 23665.073 -2096057.3 -2096057.3
- 20 23338.149 23338.149 23338.149 -2034283 -2034283
- 30 25946.4 25946.4 25946.4 -2002817 -2002817
- 40 27238.349 27238.349 27238.349 -2155411.5 -2155411.5
- 50 27783.092 27783.092 27783.092 -1862190.3 -1862190.3
-
-Loop time of 1.17266 on 4 procs for 50 steps with 4500 atoms
-100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 7.368 ns/day 3.257 hours/ns 42.638 timesteps/s
-
-MPI task timings breakdown:
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+WARNING: Compute stress/tally only called from pair style (../compute_stress_tally.cpp:79)
+Per MPI rank memory allocation (min/avg/max) = 15.25 | 15.26 | 15.27 Mbytes
+Step c_press v_spa v_press v_one v_ref
+ 0 26496.811 26496.811 26496.811 -2356992.7 -2356992.7
+ 10 23665.129 23665.129 23665.129 -2096059 -2096059
+ 20 23338.197 23338.197 23338.197 -2034284.1 -2034284.1
+ 30 25946.434 25946.434 25946.434 -2002815.3 -2002815.3
+ 40 27238.374 27238.374 27238.374 -2155408.7 -2155408.7
+ 50 27783.107 27783.107 27783.107 -1862191.5 -1862191.5
+Loop time of 4.32017 on 4 procs for 50 steps with 4500 atoms
+
+Performance: 2.000 ns/day, 12.000 hours/ns, 11.574 timesteps/s
+31.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.89832 | 0.93222 | 0.98611 | 3.4 | 79.50
-Bond | 0.00081754 | 0.00096095 | 0.0011327 | 0.4 | 0.08
-Kspace | 0.068058 | 0.12154 | 0.15522 | 9.4 | 10.36
-Neigh | 0.065756 | 0.065785 | 0.065824 | 0.0 | 5.61
-Comm | 0.017489 | 0.017982 | 0.018623 | 0.4 | 1.53
-Output | 0.010985 | 0.011017 | 0.011111 | 0.1 | 0.94
-Modify | 0.021429 | 0.021491 | 0.021551 | 0.0 | 1.83
-Other | | 0.001671 | | | 0.14
+Pair | 3.5816 | 3.6917 | 3.839 | 4.9 | 85.45
+Bond | 0.001579 | 0.0016563 | 0.001709 | 0.1 | 0.04
+Kspace | 0.22505 | 0.3716 | 0.48023 | 15.3 | 8.60
+Neigh | 0.14558 | 0.14568 | 0.14575 | 0.0 | 3.37
+Comm | 0.032009 | 0.03441 | 0.036274 | 0.8 | 0.80
+Output | 0.02253 | 0.023115 | 0.024844 | 0.7 | 0.54
+Modify | 0.046954 | 0.047086 | 0.047132 | 0.0 | 1.09
+Other | | 0.004935 | | | 0.11
Nlocal: 1125 ave 1154 max 1092 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 12263.5 ave 12300 max 12219 min
Histogram: 1 0 1 0 0 0 0 0 0 2
-Neighs: 650438 ave 678786 max 626279 min
+Neighs: 650438 ave 678787 max 626279 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Total # of neighbors = 2601750
@@ -132,4 +155,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:04
diff --git a/examples/USER/tally/log.21Aug15.force.1 b/examples/USER/tally/log.21Aug15.force.1
deleted file mode 100644
index 8e7bdb9520deef2758c2a556edb69f5483e1604d..0000000000000000000000000000000000000000
--- a/examples/USER/tally/log.21Aug15.force.1
+++ /dev/null
@@ -1,136 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
- using 1 OpenMP thread(s) per MPI task
-
-units real
-atom_style full
-
-read_data data.spce
- orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 4500 atoms
- scanning bonds ...
- 2 = max bonds/atom
- scanning angles ...
- 1 = max angles/atom
- reading bonds ...
- 3000 bonds
- reading angles ...
- 1500 angles
- 2 = max # of 1-2 neighbors
- 1 = max # of 1-3 neighbors
- 1 = max # of 1-4 neighbors
- 2 = max # of special neighbors
-
-pair_style lj/cut/coul/long 12.0 12.0
-kspace_style pppm 1.0e-4
-
-pair_coeff 1 1 0.15535 3.166
-pair_coeff * 2 0.0000 0.0000
-
-bond_style harmonic
-angle_style harmonic
-dihedral_style none
-improper_style none
-
-bond_coeff 1 1000.00 1.000
-angle_coeff 1 100.0 109.47
-
-special_bonds lj/coul 0.0 0.0 1.0
- 2 = max # of 1-2 neighbors
- 1 = max # of 1-3 neighbors
- 2 = max # of special neighbors
-
-neighbor 2.0 bin
-
-fix 1 all shake 0.0001 20 0 b 1 a 1
- 0 = # of size 2 clusters
- 0 = # of size 3 clusters
- 0 = # of size 4 clusters
- 1500 = # of frozen angles
-fix 2 all nvt temp 300.0 300.0 100.0
-
-group one molecule 1 2
-6 atoms in group one
-
-# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
-
-# compute pairwise force between two molecules and everybody
-compute fpa one group/group all pair yes kspace no boundary no
-# tally pairwise force between two molecules and the all molecules
-compute c1 one force/tally all
-# tally the force of all with all (should be zero)
-compute c2 all force/tally all
-# collect per atom data. only reduce over the first group.
-compute one one reduce sum c_c1[1] c_c1[2] c_c1[3]
-compute red all reduce sum c_c2[1] c_c2[2] c_c2[3]
-# determine magnitude of force
-variable fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
-variable for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
-# round to 10**-10 absolute precision.
-variable ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
-
-velocity all create 300 432567 dist uniform
-
-timestep 2.0
-
-# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
-thermo_style custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref c_c2
-thermo 10
-
-run 50
-PPPM initialization ...
- G vector (1/distance) = 0.218482
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0319435
- estimated relative force accuracy = 9.61968e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 8000 3375
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 16.7648 Mbytes
-Step fpa for c1 fpa[1] one[1] fpa[2] one[2] fpa[3] one[3] ref c2
- 0 22.732789 22.732789 22.732789 -17.068392 -17.068392 -8.8345214 -8.8345214 -12.140878 -12.140878 0 0
- 10 11.736915 11.736915 11.736915 -3.3898298 -3.3898298 9.119272 9.119272 -6.5652948 -6.5652948 0 0
- 20 5.6119761 5.6119761 5.6119761 -0.60028931 -0.60028931 -4.4479886 -4.4479886 3.368876 3.368876 0 0
- 30 17.292617 17.292617 17.292617 6.1793856 6.1793856 -10.593927 -10.593927 12.190919 12.190919 0 0
- 40 18.664226 18.664226 18.664226 5.4725079 5.4725079 -6.933046 -6.933046 16.441955 16.441955 0 0
- 50 12.130282 12.130282 12.130282 -1.0321244 -1.0321244 8.0032646 8.0032646 -9.0568326 -9.0568326 0 0
-
-Loop time of 4.11825 on 1 procs for 50 steps with 4500 atoms
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
-Performance: 2.098 ns/day 11.440 hours/ns 12.141 timesteps/s
-
-MPI task timings breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 3.5286 | 3.5286 | 3.5286 | 0.0 | 85.68
-Bond | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00
-Kspace | 0.1937 | 0.1937 | 0.1937 | 0.0 | 4.70
-Neigh | 0.31454 | 0.31454 | 0.31454 | 0.0 | 7.64
-Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 0.25
-Output | 0.039355 | 0.039355 | 0.039355 | 0.0 | 0.96
-Modify | 0.029273 | 0.029273 | 0.029273 | 0.0 | 0.71
-Other | | 0.002351 | | | 0.06
-
-Nlocal: 4500 ave 4500 max 4500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 21131 ave 21131 max 21131 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
-Ave special neighs/atom = 2
-Neighbor list builds = 4
-Dangerous builds = 1
-
-Total wall time: 0:00:04
diff --git a/examples/USER/tally/log.21Aug15.force.4 b/examples/USER/tally/log.21Aug15.force.4
deleted file mode 100644
index 17cbc50f02fba59ef993419f88e91428ac824653..0000000000000000000000000000000000000000
--- a/examples/USER/tally/log.21Aug15.force.4
+++ /dev/null
@@ -1,136 +0,0 @@
-LAMMPS (21 Aug 2015-ICMS)
- using 1 OpenMP thread(s) per MPI task
-
-units real
-atom_style full
-
-read_data data.spce
- orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
- 2 by 2 by 1 MPI processor grid
- reading atoms ...
- 4500 atoms
- scanning bonds ...
- 2 = max bonds/atom
- scanning angles ...
- 1 = max angles/atom
- reading bonds ...
- 3000 bonds
- reading angles ...
- 1500 angles
- 2 = max # of 1-2 neighbors
- 1 = max # of 1-3 neighbors
- 1 = max # of 1-4 neighbors
- 2 = max # of special neighbors
-
-pair_style lj/cut/coul/long 12.0 12.0
-kspace_style pppm 1.0e-4
-
-pair_coeff 1 1 0.15535 3.166
-pair_coeff * 2 0.0000 0.0000
-
-bond_style harmonic
-angle_style harmonic
-dihedral_style none
-improper_style none
-
-bond_coeff 1 1000.00 1.000
-angle_coeff 1 100.0 109.47
-
-special_bonds lj/coul 0.0 0.0 1.0
- 2 = max # of 1-2 neighbors
- 1 = max # of 1-3 neighbors
- 2 = max # of special neighbors
-
-neighbor 2.0 bin
-
-fix 1 all shake 0.0001 20 0 b 1 a 1
- 0 = # of size 2 clusters
- 0 = # of size 3 clusters
- 0 = # of size 4 clusters
- 1500 = # of frozen angles
-fix 2 all nvt temp 300.0 300.0 100.0
-
-group one molecule 1 2
-6 atoms in group one
-
-# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
-
-# compute pairwise force between two molecules and everybody
-compute fpa one group/group all pair yes kspace no boundary no
-# tally pairwise force between two molecules and the all molecules
-compute c1 one force/tally all
-# tally the force of all with all (should be zero)
-compute c2 all force/tally all
-# collect per atom data. only reduce over the first group.
-compute one one reduce sum c_c1[1] c_c1[2] c_c1[3]
-compute red all reduce sum c_c2[1] c_c2[2] c_c2[3]
-# determine magnitude of force
-variable fpa equal sqrt(c_fpa[1]*c_fpa[1]+c_fpa[2]*c_fpa[2]+c_fpa[3]*c_fpa[3])
-variable for equal sqrt(c_one[1]*c_one[1]+c_one[2]*c_one[2]+c_one[3]*c_one[3])
-# round to 10**-10 absolute precision.
-variable ref equal round(1e10*sqrt(c_red[1]*c_red[1]+c_red[2]*c_red[2]+c_red[3]*c_red[3]))*1e-10
-
-velocity all create 300 432567 dist uniform
-
-timestep 2.0
-
-# v_fpa and v_for and c_c1, c_fpa[] and c_one[] should all each have the same value. v_ref and c_c2 should be zero
-thermo_style custom step v_fpa v_for c_c1 c_fpa[1] c_one[1] c_fpa[2] c_one[2] c_fpa[3] c_one[3] v_ref c_c2
-thermo 10
-
-run 50
-PPPM initialization ...
- G vector (1/distance) = 0.218482
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0319435
- estimated relative force accuracy = 9.61968e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 3380 960
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-WARNING: Compute force/tally only called from pair style (../compute_force_tally.cpp:75)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7 -> bins = 6 6 6
-Memory usage per processor = 8.16441 Mbytes
-Step fpa for c1 fpa[1] one[1] fpa[2] one[2] fpa[3] one[3] ref c2
- 0 22.732789 22.732789 22.732789 -17.068392 -17.068392 -8.8345214 -8.8345214 -12.140878 -12.140878 0 0
- 10 11.736915 11.736915 11.736915 -3.3898298 -3.3898298 9.119272 9.119272 -6.5652948 -6.5652948 0 0
- 20 5.6119761 5.6119761 5.6119761 -0.60028931 -0.60028931 -4.4479886 -4.4479886 3.368876 3.368876 0 0
- 30 17.292617 17.292617 17.292617 6.1793856 6.1793856 -10.593927 -10.593927 12.190919 12.190919 0 0
- 40 18.664226 18.664226 18.664226 5.4725079 5.4725079 -6.933046 -6.933046 16.441955 16.441955 0 0
- 50 12.130282 12.130282 12.130282 -1.0321244 -1.0321244 8.0032646 8.0032646 -9.0568326 -9.0568326 0 0
-
-Loop time of 1.13658 on 4 procs for 50 steps with 4500 atoms
-100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 7.602 ns/day 3.157 hours/ns 43.991 timesteps/s
-
-MPI task timings breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.85795 | 0.89088 | 0.93636 | 3.0 | 78.38
-Bond | 3.4571e-05 | 4.4644e-05 | 5.4598e-05 | 0.1 | 0.00
-Kspace | 0.059847 | 0.1051 | 0.1384 | 8.9 | 9.25
-Neigh | 0.085891 | 0.085954 | 0.086 | 0.0 | 7.56
-Comm | 0.01758 | 0.018091 | 0.019178 | 0.5 | 1.59
-Output | 0.013697 | 0.013725 | 0.013805 | 0.0 | 1.21
-Modify | 0.021068 | 0.021137 | 0.021205 | 0.0 | 1.86
-Other | | 0.001656 | | | 0.15
-
-Nlocal: 1125 ave 1148 max 1097 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Nghost: 12212.5 ave 12269 max 12162 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Neighs: 650496 ave 675112 max 631353 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-
-Total # of neighbors = 2601984
-Ave neighs/atom = 578.219
-Ave special neighs/atom = 2
-Neighbor list builds = 4
-Dangerous builds = 1
-
-Total wall time: 0:00:01
diff --git a/examples/neb/README b/examples/neb/README
index 130d0fd2e34cf27105913c1bcef37f0bdec1eef8..5ef32f2ba612e680bb9f64cb917e69b858c2d8e1 100644
--- a/examples/neb/README
+++ b/examples/neb/README
@@ -2,12 +2,16 @@ Run these examples as:
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop2
+mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1.end
mpirun -np 3 lmp_g++ -partition 3x1 -in in.neb.sivac
mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1
mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2
-mpirun -np 6 lmp_g++ -partition 3x2 -in in.neb.sivac
-mpirun -np 9 lmp_g++ -partition 3x3 -in in.neb.sivac
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1.end
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.sivac
+
+Note that more than 4 replicas should be used for a precise estimate
+of the activation energy corresponding to a transition.
If you uncomment the dump command lines in the input scripts, you can
create dump files to do visualization from via Python tools: (see
diff --git a/examples/neb/in.neb.hop1 b/examples/neb/in.neb.hop1
index 9a3d7579f3b5709bf24f45867eb9d98d88fb7a0c..f26b52a28a5875c8591c63e9c186ccb5860bb8e0 100644
--- a/examples/neb/in.neb.hop1
+++ b/examples/neb/in.neb.hop1
@@ -51,7 +51,7 @@ set group nebatoms type 3
group nonneb subtract all nebatoms
fix 1 lower setforce 0.0 0.0 0.0
-fix 2 nebatoms neb 1.0
+fix 2 nebatoms neb 1.0 parallel ideal
fix 3 all enforce2d
thermo 100
diff --git a/examples/neb/in.neb.hop1.end b/examples/neb/in.neb.hop1.end
new file mode 100644
index 0000000000000000000000000000000000000000..81e5315306a44a4869f1ce3c5b4d8e890149c3ef
--- /dev/null
+++ b/examples/neb/in.neb.hop1.end
@@ -0,0 +1,56 @@
+# 2d NEB surface simulation, hop from surface to become adatom
+
+dimension 2
+boundary p s p
+
+atom_style atomic
+neighbor 0.3 bin
+neigh_modify delay 5
+atom_modify map array sort 0 0.0
+
+variable u uloop 20
+
+# create geometry with flat surface
+
+lattice hex 0.9
+region box block 0 20 0 10 -0.25 0.25
+
+read_data initial.hop1.end
+
+# LJ potentials
+
+pair_style lj/cut 2.5
+pair_coeff * * 1.0 1.0 2.5
+pair_modify shift yes
+
+# define groups
+
+region 1 block INF INF INF 1.25 INF INF
+group lower region 1
+group mobile subtract all lower
+set group lower type 2
+
+timestep 0.05
+
+# group of NEB atoms - either block or single atom ID 412
+
+region surround block 10 18 17 20 0 0 units box
+group nebatoms region surround
+#group nebatoms id 412
+set group nebatoms type 3
+group nonneb subtract all nebatoms
+
+fix 1 lower setforce 0.0 0.0 0.0
+fix 2 nebatoms neb 1.0 parallel ideal end first 1.0
+fix 3 all enforce2d
+
+thermo 100
+
+#dump 1 nebatoms atom 10 dump.neb.$u
+#dump 2 nonneb atom 10 dump.nonneb.$u
+
+# run NEB for 2000 steps or to force tolerance
+
+min_style quickmin
+
+neb 0.0 0.1 1000 1000 100 final final.hop1
diff --git a/examples/neb/in.neb.hop2 b/examples/neb/in.neb.hop2
index 3eb16248e19676bd5f0db3786908a5feaa2d5450..e69fb338cdd44abae00d60132f4a65ba0d39692e 100644
--- a/examples/neb/in.neb.hop2
+++ b/examples/neb/in.neb.hop2
@@ -53,7 +53,7 @@ set group nebatoms type 3
group nonneb subtract all nebatoms
fix 1 lower setforce 0.0 0.0 0.0
-fix 2 nebatoms neb 1.0
+fix 2 nebatoms neb 1.0
fix 3 all enforce2d
thermo 100
@@ -65,4 +65,4 @@ thermo 100
min_style fire
-neb 0.0 0.01 1000 1000 100 final final.hop2
+neb 0.0 0.05 1000 1000 100 final final.hop2
diff --git a/examples/neb/in.neb.sivac b/examples/neb/in.neb.sivac
index 566a38062700ad58ee693e18a46069f984a09a6f..941d063b90e60a6b58b9ea1d4247de533fa80615 100644
--- a/examples/neb/in.neb.sivac
+++ b/examples/neb/in.neb.sivac
@@ -66,7 +66,7 @@ minimize 1.0e-6 1.0e-4 1000 10000
reset_timestep 0
-fix 1 all neb 1.0
+fix 1 all neb 1.0
thermo 100
diff --git a/examples/neb/initial.hop1.end b/examples/neb/initial.hop1.end
new file mode 100644
index 0000000000000000000000000000000000000000..0357431fda071fa4a50dd58b71ec2ff1fca8d83c
--- /dev/null
+++ b/examples/neb/initial.hop1.end
@@ -0,0 +1,860 @@
+LAMMPS data file via write_data, version 4 May 2017, timestep = 155
+
+420 atoms
+3 atom types
+
+0.0000000000000000e+00 2.2653923264628304e+01 xlo xhi
+2.1918578738841410e-01 1.9932852254455714e+01 ylo yhi
+-2.8317404080785380e-01 2.8317404080785380e-01 zlo zhi
+
+Masses
+
+1 1
+2 1
+3 1
+
+Atoms # atomic
+
+1 2 0.0000000000000000e+00 2.2114806707013038e-01 0.0000000000000000e+00 0 0 0
+2 2 5.6634808161570760e-01 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+3 2 1.1326961632314152e+00 2.2114806707013018e-01 0.0000000000000000e+00 0 0 0
+4 2 1.6990442448471228e+00 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+5 2 2.2653923264628304e+00 2.2114806707013032e-01 0.0000000000000000e+00 0 0 0
+6 2 2.8317404080785380e+00 1.1832938184587634e+00 0.0000000000000000e+00 0 0 0
+7 2 3.3980884896942456e+00 2.2114806707013024e-01 0.0000000000000000e+00 0 0 0
+8 2 3.9644365713099532e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+9 2 4.5307846529256608e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+10 2 5.0971327345413684e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+11 2 5.6634808161570760e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+12 2 6.2298288977727836e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+13 2 6.7961769793884912e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+14 2 7.3625250610041988e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+15 2 7.9288731426199064e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+16 2 8.4952212242356140e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+17 2 9.0615693058513216e+00 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+18 2 9.6279173874670292e+00 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+19 2 1.0194265469082737e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+20 2 1.0760613550698444e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+21 2 1.1326961632314152e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+22 2 1.1893309713929860e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+23 2 1.2459657795545567e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+24 2 1.3026005877161275e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+25 2 1.3592353958776982e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+26 2 1.4158702040392690e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+27 2 1.4725050122008398e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+28 2 1.5291398203624105e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+29 2 1.5857746285239813e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+30 2 1.6424094366855520e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
+31 2 1.6990442448471228e+01 2.2114806707013010e-01 0.0000000000000000e+00 0 0 0
+32 2 1.7556790530086936e+01 1.1832938184587636e+00 0.0000000000000000e+00 0 0 0
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diff --git a/examples/neb/log.19Jun17.neb.hop1.end.g++.4 b/examples/neb/log.19Jun17.neb.hop1.end.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..4878b865663bc82e04a7bbc60bc539efe7e13dcd
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.hop1.end.g++.4
@@ -0,0 +1,11 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928
+100 0.11027532 0.085410308 3.0967938 0.024201563 0.38551033 0.0017583261 0.0021866943 1.7710358 0 -3.0483469 0.31192818 -3.0465886 0.61093022 -3.0466143 1 -3.0487752
+130 0.09954083 0.075481108 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+130 0.37838747 0.3502435 3.0927626 0.015664388 0.37491833 0.0017573704 0.0021913201 1.7713726 0 -3.048342 0.31428487 -3.0465846 0.61762817 -3.0466296 1 -3.048776
+230 0.22757286 0.12027481 3.1250243 0.0081260569 0.14019507 0.0018364585 0.002278918 1.76926 0 -3.0483347 0.39730698 -3.0464983 0.64450769 -3.0466973 1 -3.0487772
+278 0.096184498 0.085088496 3.1405655 0.0068164307 0.093861113 0.0018426056 0.002286256 1.7684765 0 -3.0483338 0.41277997 -3.0464912 0.65562984 -3.0467294 1 -3.0487775
diff --git a/examples/neb/log.19Jun17.neb.hop1.end.g++.8 b/examples/neb/log.19Jun17.neb.hop1.end.g++.8
new file mode 100644
index 0000000000000000000000000000000000000000..62344b3da584e3ef2bb96f57a1535323ef11a418
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.hop1.end.g++.8
@@ -0,0 +1,11 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 229.26196 146.68251 2.9774577 4.4127369 233.11559 0.023301843 0.0224626 1.4763579 0 -3.048332 0.33333333 -3.0250302 0.66666667 -3.0291888 1 -3.0474928
+100 0.11375359 0.085350745 3.0966418 0.0236765 0.38531777 0.0017582606 0.0021868783 1.7710738 0 -3.0483467 0.31201141 -3.0465884 0.61117406 -3.0466149 1 -3.0487753
+119 0.09996986 0.078639268 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+119 0.3793192 0.35281863 3.0937691 0.017444108 0.3780308 0.0017574935 0.0021899317 1.7713574 0 -3.0483433 0.31354192 -3.0465858 0.61555533 -3.0466249 1 -3.0487758
+219 0.20159133 0.12247026 3.1244061 0.0085896057 0.13938632 0.0018362816 0.0022783681 1.7693295 0 -3.048335 0.39646633 -3.0464988 0.64277703 -3.0466925 1 -3.0487771
+266 0.099868725 0.086180598 3.1401661 0.0070922949 0.095128081 0.001842608 0.002286044 1.7685191 0 -3.048334 0.41231024 -3.0464914 0.65425179 -3.0467252 1 -3.0487774
diff --git a/examples/neb/log.19Jun17.neb.hop1.g++.4 b/examples/neb/log.19Jun17.neb.hop1.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..e2984c031c4a06d8320b99014db19a0b3b1b74fb
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.hop1.g++.4
@@ -0,0 +1,9 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
+87 0.095951502 0.052720903 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+87 0.14137277 0.11108954 0.005588927 0.065110105 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
+124 0.099583263 0.085936899 0.0044220372 0.023873795 0.091308308 0.0071061754 0.0022863931 2.308121 0 -3.0535968 0.32223905 -3.0473329 0.61673898 -3.0464906 1 -3.048777
diff --git a/examples/neb/log.19Jun17.neb.hop1.g++.8 b/examples/neb/log.19Jun17.neb.hop1.g++.8
new file mode 100644
index 0000000000000000000000000000000000000000..d1be1284faf6583359e4f01c9eed2c955589eddf
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.hop1.g++.8
@@ -0,0 +1,9 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 4327.2753 2746.3378 0.082169072 4.9967651 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
+87 0.095951792 0.052720902 0.0055889267 0.065110091 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+87 0.14137297 0.11108954 0.0055889267 0.065110091 0.12467831 0.0071014928 0.0022798007 2.3003372 0 -3.0535967 0.32435271 -3.0473127 0.62805027 -3.0464952 1 -3.048775
+124 0.099582186 0.08593683 0.0044220345 0.023873731 0.091308197 0.0071061754 0.0022863931 2.3081211 0 -3.0535968 0.32223904 -3.0473329 0.61673896 -3.0464906 1 -3.048777
diff --git a/examples/neb/log.19Jun17.neb.hop2.g++.4 b/examples/neb/log.19Jun17.neb.hop2.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..c6b6cbe2ceb1539afa087412c78e22dfae6d3176
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.hop2.g++.4
@@ -0,0 +1,12 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
+100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
+200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
+261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942
+381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942
diff --git a/examples/neb/log.19Jun17.neb.hop2.g++.8 b/examples/neb/log.19Jun17.neb.hop2.g++.8
new file mode 100644
index 0000000000000000000000000000000000000000..c6b6cbe2ceb1539afa087412c78e22dfae6d3176
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.hop2.g++.8
@@ -0,0 +1,12 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 14.104748 10.419633 0.1227071 4.999238 8.2087606 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
+100 0.24646695 0.10792196 0.0077146918 0.058733261 0.63504706 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
+200 0.061777741 0.050288749 0.0047486883 0.0095236035 0.88698597 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
+261 0.048699591 0.038138604 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+261 0.95753855 0.94297239 0.0040083594 0.0074854409 0.95722712 0.0014243579 0.0014241377 1.1696848 0 -3.0514942 0.30525481 -3.0502812 0.6357998 -3.0500698 1 -3.051494
+361 0.072509627 0.06580631 0.0027545765 0.0044749366 0.016746483 0.0016018879 0.0016017805 1.1704611 0 -3.0514943 0.28176307 -3.0503855 0.50355454 -3.0498924 1 -3.0514942
+381 0.04884836 0.040787876 0.0023445904 0.0035162935 0.017959209 0.0016017716 0.0016016898 1.1713862 0 -3.0514943 0.27120138 -3.0504399 0.50428218 -3.0498925 1 -3.0514942
diff --git a/examples/neb/log.19Jun17.neb.sivac.g++.4 b/examples/neb/log.19Jun17.neb.sivac.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..0d9880ca81bbc2f3d77371cf9e32b7e460805895
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.sivac.g++.4
@@ -0,0 +1,17 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
+10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
+20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
+30 0.094973707 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
+40 0.027727472 0.0044528145 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
+50 0.019429348 0.0030110281 0.0087135563 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
+60 0.019009471 0.0016234562 0.0053426307 0.0086166186 0.77759617 0.38936861 0.38933364 1.7610433 0 -2213.3374 0.33187548 -2212.9523 0.66497617 -2212.948 1 -2213.3373
+63 0.0097365134 0.0012734598 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+63 0.77865149 0.31085821 0.004777604 0.0076121987 0.77865149 0.38888778 0.38886047 1.7615294 0 -2213.3374 0.33212107 -2212.952 0.66525385 -2212.9485 1 -2213.3373
+73 0.098175496 0.033609035 0.0027886955 0.0042742148 0.036594003 0.51024838 0.51023983 1.7607181 0 -2213.3374 0.27574151 -2213.0416 0.50432348 -2212.8271 1 -2213.3374
+83 0.03341862 0.012760857 0.0020868177 0.0031625649 0.010189924 0.51014634 0.51014168 1.7602562 0 -2213.3374 0.26045338 -2213.0672 0.50355193 -2212.8272 1 -2213.3374
+93 0.0097374358 0.0028416114 0.0014003718 0.0020986584 0.0053485291 0.51011052 0.51010848 1.7601202 0 -2213.3374 0.25397887 -2213.0783 0.50388111 -2212.8273 1 -2213.3374
diff --git a/examples/neb/log.19Jun17.neb.sivac.g++.8 b/examples/neb/log.19Jun17.neb.sivac.g++.8
new file mode 100644
index 0000000000000000000000000000000000000000..260eb9e18b45081176deb84f6ed6afa4bb6729e3
--- /dev/null
+++ b/examples/neb/log.19Jun17.neb.sivac.g++.8
@@ -0,0 +1,18 @@
+LAMMPS (19 May 2017)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
+10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
+20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
+30 0.094973708 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
+40 0.027727472 0.0044528144 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
+50 0.019429341 0.0030110281 0.0087135565 0.015391975 0.7695268 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
+60 0.019048963 0.0016262345 0.0053426844 0.0086167196 0.77759655 0.38936867 0.3893337 1.7610433 0 -2213.3374 0.33187545 -2212.9523 0.66497615 -2212.948 1 -2213.3373
+63 0.0097037048 0.0012761841 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+63 0.77865545 0.3108551 0.0047749367 0.0076075138 0.77865545 0.38888554 0.38885827 1.7615318 0 -2213.3374 0.33212221 -2212.952 0.66525512 -2212.9485 1 -2213.3373
+73 0.098595989 0.033659485 0.0027927196 0.0042813387 0.038224344 0.51024759 0.51023901 1.7607156 0 -2213.3374 0.27595612 -2213.0413 0.50453988 -2212.8271 1 -2213.3374
+83 0.033344977 0.012868685 0.0020880608 0.0031645847 0.010250413 0.51014677 0.5101421 1.7602601 0 -2213.3374 0.26053624 -2213.067 0.50358775 -2212.8272 1 -2213.3374
+93 0.013254873 0.0038176141 0.0014928226 0.0022407967 0.0058577818 0.51011371 0.51011138 1.7601272 0 -2213.3374 0.25452741 -2213.0774 0.50382161 -2212.8273 1 -2213.3374
+95 0.0099964951 0.0031053214 0.0014131665 0.0021184362 0.0053683638 0.51011105 0.51010897 1.7601232 0 -2213.3374 0.2540975 -2213.0781 0.50387313 -2212.8273 1 -2213.3374
diff --git a/examples/neb/log.5Oct16.neb.hop1.g++.4 b/examples/neb/log.5Oct16.neb.hop1.g++.4
deleted file mode 100644
index c678e694937ec301bec7633aa3a7ada4dd1c7b66..0000000000000000000000000000000000000000
--- a/examples/neb/log.5Oct16.neb.hop1.g++.4
+++ /dev/null
@@ -1,10 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
-100 0.10482184 0.085218486 0.014588241 0.066178594 0.19602237 0.0070900402 0.0022691875 2.3031875 0 -3.0535967 0.31839181 -3.0473647 0.63987598 -3.0465067 1 -3.0487759
-111 0.096708467 0.07803707 0.013922973 0.05417562 0.2023467 0.0070871172 0.0022668002 2.3052945 0 -3.0535968 0.31853431 -3.0473633 0.64178871 -3.0465096 1 -3.0487764
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-111 0.2023467 0.1777038 0.013922973 0.05417562 0.2023467 0.0070871172 0.0022668002 2.3052945 0 -3.0535968 0.31853431 -3.0473633 0.64178871 -3.0465096 1 -3.0487764
-179 0.096874474 0.090676856 0.01040177 0.023364005 0.096874474 0.0071047642 0.0022856172 2.3122768 0 -3.0535969 0.31577311 -3.0473955 0.61798541 -3.0464922 1 -3.0487778
diff --git a/examples/neb/log.5Oct16.neb.hop1.g++.8 b/examples/neb/log.5Oct16.neb.hop1.g++.8
deleted file mode 100644
index d70f02bd169ead3a66d31a986f20fcae6af7be35..0000000000000000000000000000000000000000
--- a/examples/neb/log.5Oct16.neb.hop1.g++.8
+++ /dev/null
@@ -1,10 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
-100 0.10482171 0.085218406 0.014588234 0.066178435 0.19602242 0.0070900401 0.0022691875 2.3031875 0 -3.0535967 0.31839181 -3.0473647 0.639876 -3.0465067 1 -3.0487759
-111 0.096708718 0.078036984 0.013922966 0.054175505 0.20234693 0.0070871172 0.0022668002 2.3052946 0 -3.0535968 0.31853431 -3.0473633 0.64178873 -3.0465096 1 -3.0487764
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-111 0.20234693 0.17770387 0.013922966 0.054175505 0.20234693 0.0070871172 0.0022668002 2.3052946 0 -3.0535968 0.31853431 -3.0473633 0.64178873 -3.0465096 1 -3.0487764
-178 0.09975409 0.093814031 0.010577358 0.024247224 0.09975409 0.0071042931 0.0022851195 2.312004 0 -3.0535969 0.31607934 -3.0473923 0.618931 -3.0464926 1 -3.0487777
diff --git a/examples/neb/log.5Oct16.neb.hop2.g++.4 b/examples/neb/log.5Oct16.neb.hop2.g++.4
deleted file mode 100644
index 99772873033421aec64500cf6c2ab85d88e85831..0000000000000000000000000000000000000000
--- a/examples/neb/log.5Oct16.neb.hop2.g++.4
+++ /dev/null
@@ -1,18 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
-100 0.24646695 0.10792196 0.01781018 0.098854684 0.63725646 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
-200 0.061777741 0.050288749 0.012466513 0.020420207 0.88741041 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
-300 0.056346766 0.030000618 0.0093152917 0.013765031 1.0101529 0.0014069751 0.0014068154 1.1699608 0 -3.0514942 0.30992449 -3.0502613 0.64174291 -3.0500873 1 -3.0514941
-400 0.025589489 0.015671005 0.0061287063 0.008588518 1.1136424 0.001370987 0.0013709154 1.1704204 0 -3.0514943 0.32016645 -3.0502198 0.65324019 -3.0501233 1 -3.0514943
-500 0.014778626 0.0092108366 0.0042668521 0.0059963914 1.1636579 0.0013527466 0.0013527072 1.1706283 0 -3.0514944 0.32550275 -3.0501993 0.65875414 -3.0501416 1 -3.0514943
-600 0.08786211 0.020876327 0.0031421548 0.0051657363 1.1898894 0.0013430848 0.0013430599 1.1707681 0 -3.0514944 0.32831927 -3.0501889 0.66160681 -3.0501513 1 -3.0514944
-633 0.0098132678 0.0055392541 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-633 1.1924486 1.1648685 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-733 0.095331134 0.089136608 0.0021551441 0.0031844438 0.043042998 0.0016022317 0.0016022168 1.170789 0 -3.0514944 0.29157063 -3.0503375 0.50358402 -3.0498922 1 -3.0514944
-833 0.10539135 0.030724373 0.0013749699 0.002221013 0.10539135 0.0016019798 0.001601971 1.1732118 0 -3.0514944 0.26249002 -3.0504848 0.50415223 -3.0498924 1 -3.0514944
-933 0.01883894 0.011496399 0.0011058925 0.0018178041 0.014621806 0.0016018934 0.0016018865 1.173866 0 -3.0514944 0.25788763 -3.0505113 0.50466375 -3.0498925 1 -3.0514944
-996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244 1.174511 0 -3.0514944 0.2544553 -3.0505324 0.50520462 -3.0498926 1 -3.0514944
diff --git a/examples/neb/log.5Oct16.neb.hop2.g++.8 b/examples/neb/log.5Oct16.neb.hop2.g++.8
deleted file mode 100644
index 99772873033421aec64500cf6c2ab85d88e85831..0000000000000000000000000000000000000000
--- a/examples/neb/log.5Oct16.neb.hop2.g++.8
+++ /dev/null
@@ -1,18 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 4 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
-100 0.24646695 0.10792196 0.01781018 0.098854684 0.63725646 0.001516756 0.0015151635 1.165391 0 -3.0514939 0.2890334 -3.0503533 0.59718494 -3.0499771 1 -3.0514923
-200 0.061777741 0.050288749 0.012466513 0.020420207 0.88741041 0.0014465772 0.0014462528 1.1692938 0 -3.0514941 0.29975094 -3.0503052 0.62768286 -3.0500476 1 -3.0514938
-300 0.056346766 0.030000618 0.0093152917 0.013765031 1.0101529 0.0014069751 0.0014068154 1.1699608 0 -3.0514942 0.30992449 -3.0502613 0.64174291 -3.0500873 1 -3.0514941
-400 0.025589489 0.015671005 0.0061287063 0.008588518 1.1136424 0.001370987 0.0013709154 1.1704204 0 -3.0514943 0.32016645 -3.0502198 0.65324019 -3.0501233 1 -3.0514943
-500 0.014778626 0.0092108366 0.0042668521 0.0059963914 1.1636579 0.0013527466 0.0013527072 1.1706283 0 -3.0514944 0.32550275 -3.0501993 0.65875414 -3.0501416 1 -3.0514943
-600 0.08786211 0.020876327 0.0031421548 0.0051657363 1.1898894 0.0013430848 0.0013430599 1.1707681 0 -3.0514944 0.32831927 -3.0501889 0.66160681 -3.0501513 1 -3.0514944
-633 0.0098132678 0.0055392541 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-Climbing replica = 3
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-633 1.1924486 1.1648685 0.0030063464 0.0043091323 1.1924486 0.0013420127 0.0013419893 1.1707818 0 -3.0514944 0.32862625 -3.0501878 0.66191769 -3.0501524 1 -3.0514944
-733 0.095331134 0.089136608 0.0021551441 0.0031844438 0.043042998 0.0016022317 0.0016022168 1.170789 0 -3.0514944 0.29157063 -3.0503375 0.50358402 -3.0498922 1 -3.0514944
-833 0.10539135 0.030724373 0.0013749699 0.002221013 0.10539135 0.0016019798 0.001601971 1.1732118 0 -3.0514944 0.26249002 -3.0504848 0.50415223 -3.0498924 1 -3.0514944
-933 0.01883894 0.011496399 0.0011058925 0.0018178041 0.014621806 0.0016018934 0.0016018865 1.173866 0 -3.0514944 0.25788763 -3.0505113 0.50466375 -3.0498925 1 -3.0514944
-996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244 1.174511 0 -3.0514944 0.2544553 -3.0505324 0.50520462 -3.0498926 1 -3.0514944
diff --git a/examples/neb/log.5Oct16.neb.sivac.g++.3 b/examples/neb/log.5Oct16.neb.sivac.g++.3
deleted file mode 100644
index f6adae4a18a8b21212fed4fecbaf8fc4212c6947..0000000000000000000000000000000000000000
--- a/examples/neb/log.5Oct16.neb.sivac.g++.3
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
-10 0.27332818 0.040944923 0.039164338 0.27332818 0.17804882 0.51235911 0.497084 1.6790474 0 -2213.3364 0.49024121 -2212.824 1 -2213.3211
-20 0.1820396 0.018049916 0.024428411 0.1820396 0.08601739 0.51038174 0.5080746 1.7224961 0 -2213.337 0.49199582 -2212.8266 1 -2213.3347
-30 0.043288796 0.0068108825 0.017372479 0.043288796 0.049466709 0.51032316 0.5095943 1.7304745 0 -2213.3371 0.49553568 -2212.8268 1 -2213.3364
-40 0.0421393 0.0037035761 0.01173707 0.0421393 0.026104735 0.51022733 0.5100163 1.7366752 0 -2213.3373 0.49838067 -2212.8271 1 -2213.3371
-50 0.025897844 0.0022804241 0.0081056535 0.025897844 0.016908913 0.5101712 0.51008591 1.739143 0 -2213.3373 0.49923344 -2212.8272 1 -2213.3373
-59 0.00962839 0.0012946076 0.005657505 0.009365729 0.012040803 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59 0.012040803 0.0031505502 0.005657505 0.009365729 0.012040803 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-63 0.009152118 0.0016692472 0.0049645771 0.0081967836 0.009152118 0.51013743 0.51010776 1.7409028 0 -2213.3374 0.50022239 -2212.8272 1 -2213.3373
diff --git a/examples/neb/log.5Oct16.neb.sivac.g++.6 b/examples/neb/log.5Oct16.neb.sivac.g++.6
deleted file mode 100644
index e00069d0520f38d32aca4ff7c2d5889835bb6200..0000000000000000000000000000000000000000
--- a/examples/neb/log.5Oct16.neb.sivac.g++.6
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
-10 0.27332818 0.040944923 0.039164338 0.27332818 0.17804882 0.51235911 0.497084 1.6790474 0 -2213.3364 0.49024121 -2212.824 1 -2213.3211
-20 0.1820396 0.018049916 0.024428411 0.1820396 0.08601739 0.51038174 0.5080746 1.7224961 0 -2213.337 0.49199582 -2212.8266 1 -2213.3347
-30 0.043288796 0.0068108825 0.017372479 0.043288796 0.049466709 0.51032316 0.5095943 1.7304745 0 -2213.3371 0.49553568 -2212.8268 1 -2213.3364
-40 0.042139305 0.0037035764 0.01173707 0.042139305 0.026104735 0.51022733 0.5100163 1.7366752 0 -2213.3373 0.49838067 -2212.8271 1 -2213.3371
-50 0.025899631 0.0022805513 0.0081057075 0.025899631 0.016908929 0.5101712 0.51008591 1.739143 0 -2213.3373 0.49923345 -2212.8272 1 -2213.3373
-59 0.0096285044 0.0012946258 0.0056576061 0.0093678253 0.012040919 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59 0.012040919 0.0031505771 0.0056576061 0.0093678253 0.012040919 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955698 -2212.8272 1 -2213.3373
-63 0.0091523813 0.0016692845 0.0049647607 0.0081998372 0.0091523813 0.51013743 0.51010775 1.7409028 0 -2213.3374 0.50022236 -2212.8272 1 -2213.3373
diff --git a/examples/neb/log.5Oct16.neb.sivac.g++.9 b/examples/neb/log.5Oct16.neb.sivac.g++.9
deleted file mode 100644
index 31ab7c9ac6761881474111cdf8edb1459686e4e6..0000000000000000000000000000000000000000
--- a/examples/neb/log.5Oct16.neb.sivac.g++.9
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (5 Oct 2016)
-Running on 3 partitions of processors
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
-10 0.27332818 0.040944923 0.039164338 0.27332818 0.17804882 0.51235911 0.497084 1.6790474 0 -2213.3364 0.49024121 -2212.824 1 -2213.3211
-20 0.1820396 0.018049916 0.024428411 0.1820396 0.08601739 0.51038174 0.5080746 1.7224961 0 -2213.337 0.49199582 -2212.8266 1 -2213.3347
-30 0.043288796 0.0068108825 0.017372479 0.043288796 0.049466709 0.51032316 0.5095943 1.7304745 0 -2213.3371 0.49553568 -2212.8268 1 -2213.3364
-40 0.042139318 0.0037035773 0.011737071 0.042139318 0.026104737 0.51022733 0.5100163 1.7366752 0 -2213.3373 0.49838067 -2212.8271 1 -2213.3371
-50 0.025904121 0.0022808707 0.0081058431 0.025904121 0.016908969 0.5101712 0.51008591 1.7391431 0 -2213.3373 0.49923346 -2212.8272 1 -2213.3373
-59 0.0096287928 0.0012946716 0.005657861 0.0093731008 0.01204121 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955696 -2212.8272 1 -2213.3373
-Climbing replica = 2
-Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-59 0.01204121 0.0031506449 0.005657861 0.0093731008 0.01204121 0.51014185 0.51010207 1.7404554 0 -2213.3374 0.49955696 -2212.8272 1 -2213.3373
-63 0.0091530442 0.0016693787 0.0049652227 0.0082075097 0.0091530442 0.51013743 0.51010775 1.7409027 0 -2213.3374 0.50022228 -2212.8272 1 -2213.3373
diff --git a/lib/gpu/Makefile.linux.mixed b/lib/gpu/Makefile.linux.mixed
index 42fc8e9740c8b63662db1f5cb9a8c1f4c9a37a57..6289163ac85d539af4014ba8b2532de9d374457d 100644
--- a/lib/gpu/Makefile.linux.mixed
+++ b/lib/gpu/Makefile.linux.mixed
@@ -8,7 +8,6 @@
EXTRAMAKE = Makefile.lammps.standard
CUDA_HOME = /usr/local/cuda
-CUDA_HOME = /home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37
NVCC = nvcc
# Kepler CUDA
diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile
index 660544cfaaff1dc04f9049b4947dd304e9701067..ee2eb72632cadfc8d2ce126f034b245efebbe2eb 100644
--- a/lib/gpu/Nvidia.makefile
+++ b/lib/gpu/Nvidia.makefile
@@ -63,6 +63,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
$(OBJ_DIR)/lal_lj_coul_debye.o $(OBJ_DIR)/lal_lj_coul_debye_ext.o \
$(OBJ_DIR)/lal_coul_dsf.o $(OBJ_DIR)/lal_coul_dsf_ext.o \
$(OBJ_DIR)/lal_sw.o $(OBJ_DIR)/lal_sw_ext.o \
+ $(OBJ_DIR)/lal_vashishta.o $(OBJ_DIR)/lal_vashishta_ext.o \
$(OBJ_DIR)/lal_beck.o $(OBJ_DIR)/lal_beck_ext.o \
$(OBJ_DIR)/lal_mie.o $(OBJ_DIR)/lal_mie_ext.o \
$(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
@@ -117,6 +118,7 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
$(OBJ_DIR)/lj_coul_debye.cubin $(OBJ_DIR)/lj_coul_debye_cubin.h \
$(OBJ_DIR)/coul_dsf.cubin $(OBJ_DIR)/coul_dsf_cubin.h \
$(OBJ_DIR)/sw.cubin $(OBJ_DIR)/sw_cubin.h \
+ $(OBJ_DIR)/vashishta.cubin $(OBJ_DIR)/vashishta_cubin.h \
$(OBJ_DIR)/beck.cubin $(OBJ_DIR)/beck_cubin.h \
$(OBJ_DIR)/mie.cubin $(OBJ_DIR)/mie_cubin.h \
$(OBJ_DIR)/soft.cubin $(OBJ_DIR)/soft_cubin.h \
@@ -613,6 +615,18 @@ $(OBJ_DIR)/lal_coul_dsf.o: $(ALL_H) lal_coul_dsf.h lal_coul_dsf.cpp $(OBJ_DIR)/c
$(OBJ_DIR)/lal_coul_dsf_ext.o: $(ALL_H) lal_coul_dsf.h lal_coul_dsf_ext.cpp lal_base_charge.h
$(CUDR) -o $@ -c lal_coul_dsf_ext.cpp -I$(OBJ_DIR)
+$(OBJ_DIR)/vashishta.cubin: lal_vashishta.cu lal_precision.h lal_preprocessor.h
+ $(CUDA) --cubin -DNV_KERNEL -o $@ lal_vashishta.cu
+
+$(OBJ_DIR)/vashishta_cubin.h: $(OBJ_DIR)/vashishta.cubin $(OBJ_DIR)/vashishta.cubin
+ $(BIN2C) -c -n vashishta $(OBJ_DIR)/vashishta.cubin > $(OBJ_DIR)/vashishta_cubin.h
+
+$(OBJ_DIR)/lal_vashishta.o: $(ALL_H) lal_vashishta.h lal_vashishta.cpp $(OBJ_DIR)/vashishta_cubin.h $(OBJ_DIR)/lal_base_three.o
+ $(CUDR) -o $@ -c lal_vashishta.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_vashishta_ext.o: $(ALL_H) lal_vashishta.h lal_vashishta_ext.cpp lal_base_three.h
+ $(CUDR) -o $@ -c lal_vashishta_ext.cpp -I$(OBJ_DIR)
+
$(OBJ_DIR)/sw.cubin: lal_sw.cu lal_precision.h lal_preprocessor.h
$(CUDA) --cubin -DNV_KERNEL -o $@ lal_sw.cu
diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile
index 4a5959531388ebd3e43ba513f20d7448df45131c..f116508ae5337e86ed07b6570ef1125a4726d897 100644
--- a/lib/gpu/Opencl.makefile
+++ b/lib/gpu/Opencl.makefile
@@ -52,6 +52,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \
$(OBJ_DIR)/lal_lj_coul_debye.o $(OBJ_DIR)/lal_lj_coul_debye_ext.o \
$(OBJ_DIR)/lal_coul_dsf.o $(OBJ_DIR)/lal_coul_dsf_ext.o \
$(OBJ_DIR)/lal_sw.o $(OBJ_DIR)/lal_sw_ext.o \
+ $(OBJ_DIR)/lal_vashishta.o $(OBJ_DIR)/lal_vashishta_ext.o \
$(OBJ_DIR)/lal_beck.o $(OBJ_DIR)/lal_beck_ext.o \
$(OBJ_DIR)/lal_mie.o $(OBJ_DIR)/lal_mie_ext.o \
$(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
@@ -92,7 +93,7 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \
$(OBJ_DIR)/tersoff_cl.h $(OBJ_DIR)/tersoff_zbl_cl.h \
$(OBJ_DIR)/tersoff_mod_cl.h $(OBJ_DIR)/coul_cl.h \
$(OBJ_DIR)/coul_debye_cl.h $(OBJ_DIR)/zbl_cl.h \
- $(OBJ_DIR)/lj_cubic_cl.h
+ $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h
OCL_EXECS = $(BIN_DIR)/ocl_get_devices
@@ -450,6 +451,15 @@ $(OBJ_DIR)/lal_sw.o: $(ALL_H) lal_sw.h lal_sw.cpp $(OBJ_DIR)/sw_cl.h $(OBJ_DIR)
$(OBJ_DIR)/lal_sw_ext.o: $(ALL_H) lal_sw.h lal_sw_ext.cpp lal_base_three.h
$(OCL) -o $@ -c lal_sw_ext.cpp -I$(OBJ_DIR)
+$(OBJ_DIR)/vashishta_cl.h: lal_vashishta.cu $(PRE1_H)
+ $(BSH) ./geryon/file_to_cstr.sh vashishta $(PRE1_H) lal_vashishta.cu $(OBJ_DIR)/vashishta_cl.h;
+
+$(OBJ_DIR)/lal_vashishta.o: $(ALL_H) lal_vashishta.h lal_vashishta.cpp $(OBJ_DIR)/vashishta_cl.h $(OBJ_DIR)/vashishta_cl.h $(OBJ_DIR)/lal_base_three.o
+ $(OCL) -o $@ -c lal_vashishta.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_vashishta_ext.o: $(ALL_H) lal_vashishta.h lal_vashishta_ext.cpp lal_base_three.h
+ $(OCL) -o $@ -c lal_vashishta_ext.cpp -I$(OBJ_DIR)
+
$(OBJ_DIR)/beck_cl.h: lal_beck.cu $(PRE1_H)
$(BSH) ./geryon/file_to_cstr.sh beck $(PRE1_H) lal_beck.cu $(OBJ_DIR)/beck_cl.h;
diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..96537e65d30bb3eecc7fea2390012f92fd9e44cf
--- /dev/null
+++ b/lib/gpu/lal_vashishta.cpp
@@ -0,0 +1,283 @@
+/***************************************************************************
+ vashishta.cpp
+ -------------------
+ Anders Hafreager (UiO)
+
+ Class for acceleration of the vashishta pair style.
+
+ __________________________________________________________________________
+ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+ begin : Mon June 12, 2017
+ email : andershaf@gmail.com
+ ***************************************************************************/
+
+#if defined(USE_OPENCL)
+#include "vashishta_cl.h"
+#elif defined(USE_CUDART)
+const char *vashishta=0;
+#else
+#include "vashishta_cubin.h"
+#endif
+
+#include "lal_vashishta.h"
+#include <cassert>
+using namespace LAMMPS_AL;
+#define VashishtaT Vashishta<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+VashishtaT::Vashishta() : BaseThree<numtyp,acctyp>(), _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+VashishtaT::~Vashishta() {
+ clear();
+}
+
+template <class numtyp, class acctyp>
+int VashishtaT::bytes_per_atom(const int max_nbors) const {
+ return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
+ const double cell_size, const double gpu_split, FILE *_screen,
+ int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+ const double* cutsq, const double* r0,
+ const double* gamma, const double* eta,
+ const double* lam1inv, const double* lam4inv,
+ const double* zizj, const double* mbigd,
+ const double* dvrc, const double* big6w,
+ const double* heta, const double* bigh,
+ const double* bigw, const double* c0,
+ const double* costheta, const double* bigb,
+ const double* big2b, const double* bigc)
+{
+ int success;
+ success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
+ _screen,vashishta,"k_vashishta","k_vashishta_three_center",
+ "k_vashishta_three_end");
+ if (success!=0)
+ return success;
+
+ // If atom type constants fit in shared memory use fast kernel
+ int lj_types=ntypes;
+ shared_types=false;
+ int max_shared_types=this->device->max_shared_types();
+ if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
+ lj_types=max_shared_types;
+ shared_types=true;
+ }
+ _lj_types=lj_types;
+
+ _nparams = nparams;
+ _nelements = nelements;
+
+ UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
+ UCL_WRITE_ONLY);
+
+ for (int i=0; i<nparams; i++) {
+ dview[i].x=(numtyp)0;
+ dview[i].y=(numtyp)0;
+ dview[i].z=(numtyp)0;
+ dview[i].w=(numtyp)0;
+ }
+
+ // pack coefficients into arrays
+ param1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+ for (int i=0; i<nparams; i++) {
+ dview[i].x=static_cast<numtyp>(eta[i]);
+ dview[i].y=static_cast<numtyp>(lam1inv[i]);
+ dview[i].z=static_cast<numtyp>(lam4inv[i]);
+ dview[i].w=static_cast<numtyp>(zizj[i]);
+ }
+
+ ucl_copy(param1,dview,false);
+ param1_tex.get_texture(*(this->pair_program),"param1_tex");
+ param1_tex.bind_float(param1,4);
+
+ param2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+ for (int i=0; i<nparams; i++) {
+ dview[i].x=static_cast<numtyp>(mbigd[i]);
+ dview[i].y=static_cast<numtyp>(dvrc[i]);
+ dview[i].z=static_cast<numtyp>(big6w[i]);
+ dview[i].w=static_cast<numtyp>(heta[i]);
+ }
+
+ ucl_copy(param2,dview,false);
+ param2_tex.get_texture(*(this->pair_program),"param2_tex");
+ param2_tex.bind_float(param2,4);
+
+ param3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+ for (int i=0; i<nparams; i++) {
+ dview[i].x=static_cast<numtyp>(bigh[i]);
+ dview[i].y=static_cast<numtyp>(bigw[i]);
+ dview[i].z=static_cast<numtyp>(dvrc[i]);
+ dview[i].w=static_cast<numtyp>(c0[i]);
+ }
+
+ ucl_copy(param3,dview,false);
+ param3_tex.get_texture(*(this->pair_program),"param3_tex");
+ param3_tex.bind_float(param3,4);
+
+ param4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+ for (int i=0; i<nparams; i++) {
+ double r0sq = r0[i]*r0[i]-1e-4; // TODO: should we have the 1e-4?
+
+ dview[i].x=static_cast<numtyp>(r0sq);
+ dview[i].y=static_cast<numtyp>(gamma[i]);
+ dview[i].z=static_cast<numtyp>(cutsq[i]);
+ dview[i].w=static_cast<numtyp>(r0[i]);
+ }
+
+ ucl_copy(param4,dview,false);
+ param4_tex.get_texture(*(this->pair_program),"param4_tex");
+ param4_tex.bind_float(param4,4);
+
+ param5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
+
+ for (int i=0; i<nparams; i++) {
+ dview[i].x=static_cast<numtyp>(bigc[i]);
+ dview[i].y=static_cast<numtyp>(costheta[i]);
+ dview[i].z=static_cast<numtyp>(bigb[i]);
+ dview[i].w=static_cast<numtyp>(big2b[i]);
+ }
+
+ ucl_copy(param5,dview,false);
+ param5_tex.get_texture(*(this->pair_program),"param5_tex");
+ param5_tex.bind_float(param5,4);
+
+ UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
+ *(this->ucl_device), UCL_WRITE_ONLY);
+
+ elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device),
+ UCL_READ_ONLY);
+
+ for (int i = 0; i < nelements; i++)
+ for (int j = 0; j < nelements; j++)
+ for (int k = 0; k < nelements; k++) {
+ int idx = i*nelements*nelements+j*nelements+k;
+ dview_elem2param[idx] = host_elem2param[i][j][k];
+ }
+
+ ucl_copy(elem2param,dview_elem2param,false);
+
+ UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+ for (int i = 0; i < ntypes; i++)
+ dview_map[i] = host_map[i];
+
+ map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+ ucl_copy(map,dview_map,false);
+
+ _allocated=true;
+ this->_max_bytes=param1.row_bytes()+param2.row_bytes()+param3.row_bytes()+param4.row_bytes()+param5.row_bytes()+
+ map.row_bytes()+elem2param.row_bytes();
+ return 0;
+}
+
+template <class numtyp, class acctyp>
+void VashishtaT::clear() {
+ if (!_allocated)
+ return;
+ _allocated=false;
+
+ param1.clear();
+ param2.clear();
+ param3.clear();
+ param4.clear();
+ param5.clear();
+ map.clear();
+ elem2param.clear();
+ this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double VashishtaT::host_memory_usage() const {
+ return this->host_memory_usage_atomic()+sizeof(Vashishta<numtyp,acctyp>);
+}
+
+#define KTHREADS this->_threads_per_atom
+#define JTHREADS this->_threads_per_atom
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
+ // Compute the block size and grid size to keep all cores busy
+ int BX=this->block_pair();
+ int eflag, vflag;
+ if (_eflag)
+ eflag=1;
+ else
+ eflag=0;
+
+ if (_vflag)
+ vflag=1;
+ else
+ vflag=0;
+
+ int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+ (BX/this->_threads_per_atom)));
+
+ // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
+ // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
+ int ainum=this->ans->inum();
+ int nbor_pitch=this->nbor->nbor_pitch();
+ this->time_pair.start();
+
+ this->k_pair.set_size(GX,BX);
+ this->k_pair.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
+ &map, &elem2param, &_nelements,
+ &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+ &this->ans->force, &this->ans->engv,
+ &eflag, &vflag, &ainum, &nbor_pitch,
+ &this->_threads_per_atom);
+
+ BX=this->block_size();
+ GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+ (BX/(KTHREADS*JTHREADS))));
+
+ this->k_three_center.set_size(GX,BX);
+ this->k_three_center.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
+ &map, &elem2param, &_nelements,
+ &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+ &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+ &nbor_pitch, &this->_threads_per_atom, &evatom);
+ Answer<numtyp,acctyp> *end_ans;
+ #ifdef THREE_CONCURRENT
+ end_ans=this->ans2;
+ #else
+ end_ans=this->ans;
+ #endif
+ if (evatom!=0) {
+
+ this->k_three_end_vatom.set_size(GX,BX);
+ this->k_three_end_vatom.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
+ &map, &elem2param, &_nelements,
+ &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+ &this->nbor->dev_acc,
+ &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
+ &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+ } else {
+
+ this->k_three_end.set_size(GX,BX);
+ this->k_three_end.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5,
+ &map, &elem2param, &_nelements,
+ &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+ &this->nbor->dev_acc,
+ &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
+ &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+ }
+
+ this->time_pair.stop();
+}
+
+template class Vashishta<PRECISION,ACC_PRECISION>;
+
diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu
new file mode 100644
index 0000000000000000000000000000000000000000..caa3c036134dbae3fd96429dff6eeaff1d27081c
--- /dev/null
+++ b/lib/gpu/lal_vashishta.cu
@@ -0,0 +1,744 @@
+// **************************************************************************
+// vashishta.cu
+// -------------------
+// Anders Hafreager (UiO)
+//
+// Device code for acceleration of the vashishta pair style
+//
+// __________________________________________________________________________
+// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+// begin : Mon June 12, 2017
+// email : andershaf@gmail.com
+// ***************************************************************************/
+
+#ifdef NV_KERNEL
+#include "lal_aux_fun1.h"
+
+#ifndef _DOUBLE_DOUBLE
+texture<float4> pos_tex;
+texture<float4> param1_tex;
+texture<float4> param2_tex;
+texture<float4> param3_tex;
+texture<float4> param4_tex;
+texture<float4> param5_tex;
+#else
+texture<int4,1> pos_tex;
+texture<int4> param1_tex;
+texture<int4> param2_tex;
+texture<int4> param3_tex;
+texture<int4> param4_tex;
+texture<int4> param5_tex;
+#endif
+
+#else
+#define pos_tex x_
+#define param1_tex param1
+#define param2_tex param2
+#define param3_tex param3
+#define param4_tex param4
+#define param5_tex param5
+#endif
+
+#define THIRD (numtyp)0.66666666666666666667
+
+//#define THREE_CONCURRENT
+
+#if (ARCH < 300)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
+ eflag, vflag, ans, engv) \
+ if (t_per_atom>1) { \
+ __local acctyp red_acc[6][BLOCK_ELLIPSE]; \
+ red_acc[0][tid]=f.x; \
+ red_acc[1][tid]=f.y; \
+ red_acc[2][tid]=f.z; \
+ red_acc[3][tid]=energy; \
+ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
+ if (offset < s) { \
+ for (int r=0; r<4; r++) \
+ red_acc[r][tid] += red_acc[r][tid+s]; \
+ } \
+ } \
+ f.x=red_acc[0][tid]; \
+ f.y=red_acc[1][tid]; \
+ f.z=red_acc[2][tid]; \
+ energy=red_acc[3][tid]; \
+ if (vflag>0) { \
+ for (int r=0; r<6; r++) \
+ red_acc[r][tid]=virial[r]; \
+ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
+ if (offset < s) { \
+ for (int r=0; r<6; r++) \
+ red_acc[r][tid] += red_acc[r][tid+s]; \
+ } \
+ } \
+ for (int r=0; r<6; r++) \
+ virial[r]=red_acc[r][tid]; \
+ } \
+ } \
+ if (offset==0) { \
+ int ei=ii; \
+ if (eflag>0) { \
+ engv[ei]+=energy*(acctyp)0.5; \
+ ei+=inum; \
+ } \
+ if (vflag>0) { \
+ for (int i=0; i<6; i++) { \
+ engv[ei]+=virial[i]*(acctyp)0.5; \
+ ei+=inum; \
+ } \
+ } \
+ acctyp4 old=ans[ii]; \
+ old.x+=f.x; \
+ old.y+=f.y; \
+ old.z+=f.z; \
+ ans[ii]=old; \
+ }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
+ eflag, vflag, ans, engv) \
+ if (t_per_atom>1) { \
+ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
+ f.x += shfl_xor(f.x, s, t_per_atom); \
+ f.y += shfl_xor(f.y, s, t_per_atom); \
+ f.z += shfl_xor(f.z, s, t_per_atom); \
+ energy += shfl_xor(energy, s, t_per_atom); \
+ } \
+ if (vflag>0) { \
+ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \
+ for (int r=0; r<6; r++) \
+ virial[r] += shfl_xor(virial[r], s, t_per_atom); \
+ } \
+ } \
+ } \
+ if (offset==0) { \
+ int ei=ii; \
+ if (eflag>0) { \
+ engv[ei]+=energy*(acctyp)0.5; \
+ ei+=inum; \
+ } \
+ if (vflag>0) { \
+ for (int i=0; i<6; i++) { \
+ engv[ei]+=virial[i]*(acctyp)0.5; \
+ ei+=inum; \
+ } \
+ } \
+ acctyp4 old=ans[ii]; \
+ old.x+=f.x; \
+ old.y+=f.y; \
+ old.z+=f.z; \
+ ans[ii]=old; \
+ }
+
+#endif
+
+
+__kernel void k_vashishta(const __global numtyp4 *restrict x_,
+ const __global numtyp4 *restrict param1,
+ const __global numtyp4 *restrict param2,
+ const __global numtyp4 *restrict param3,
+ const __global numtyp4 *restrict param4,
+ const __global numtyp4 *restrict param5,
+ const __global int *restrict map,
+ const __global int *restrict elem2param,
+ const int nelements,
+ const __global int * dev_nbor,
+ const __global int * dev_packed,
+ __global acctyp4 *restrict ans,
+ __global acctyp *restrict engv,
+ const int eflag, const int vflag, const int inum,
+ const int nbor_pitch, const int t_per_atom) {
+ __local int n_stride;
+ int tid, ii, offset;
+ atom_info(t_per_atom,ii,tid,offset);
+
+ acctyp energy=(acctyp)0;
+ acctyp4 f;
+ f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+ acctyp virial[6];
+ for (int i=0; i<6; i++)
+ virial[i]=(acctyp)0;
+
+ __syncthreads();
+
+ if (ii<inum) {
+ int nbor, nbor_end;
+ int i, numj;
+ nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
+ n_stride,nbor_end,nbor);
+
+ numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+ int itype=ix.w;
+ itype=map[itype];
+
+ for ( ; nbor<nbor_end; nbor+=n_stride) {
+
+ int j=dev_packed[nbor];
+ j &= NEIGHMASK;
+
+ numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+ int jtype=jx.w;
+ jtype=map[jtype];
+
+ int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+
+ // Compute r12
+ numtyp delx = ix.x-jx.x;
+ numtyp dely = ix.y-jx.y;
+ numtyp delz = ix.z-jx.z;
+ numtyp rsq = delx*delx+dely*dely+delz*delz;
+
+ if (rsq<param4[ijparam].z) { // cutsq = param4[ijparam].z
+ numtyp4 param1_ijparam; fetch4(param1_ijparam,ijparam,param1_tex);
+ numtyp param1_eta=param1_ijparam.x;
+ numtyp param1_lam1inv=param1_ijparam.y;
+ numtyp param1_lam4inv=param1_ijparam.z;
+ numtyp param1_zizj=param1_ijparam.w;
+
+ numtyp4 param2_ijparam; fetch4(param2_ijparam,ijparam,param2_tex);
+ numtyp param2_mbigd=param2_ijparam.x;
+ numtyp param2_dvrc =param2_ijparam.y;
+ numtyp param2_big6w=param2_ijparam.z;
+ numtyp param2_heta =param2_ijparam.w;
+
+ numtyp4 param3_ijparam; fetch4(param3_ijparam,ijparam,param3_tex);
+ numtyp param3_bigh=param3_ijparam.x;
+ numtyp param3_bigw=param3_ijparam.y;
+ numtyp param3_dvrc=param3_ijparam.z;
+ numtyp param3_c0 =param3_ijparam.w;
+
+ numtyp r=sqrt(rsq);
+ numtyp rinvsq=1.0/rsq;
+ numtyp r4inv = rinvsq*rinvsq;
+ numtyp r6inv = rinvsq*r4inv;
+
+ numtyp reta = pow(r,-param1_eta);
+ numtyp lam1r = r*param1_lam1inv;
+ numtyp lam4r = r*param1_lam4inv;
+ numtyp vc2 = param1_zizj * exp(-lam1r)/r;
+ numtyp vc3 = param2_mbigd * r4inv*exp(-lam4r);
+
+ numtyp force = (param2_dvrc*r
+ - (4.0*vc3 + lam4r*vc3+param2_big6w*r6inv
+ - param2_heta*reta - vc2 - lam1r*vc2)
+ ) * rinvsq;
+
+ f.x+=delx*force;
+ f.y+=dely*force;
+ f.z+=delz*force;
+ if (eflag>0)
+ energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
+
+ if (vflag>0) {
+ virial[0] += delx*delx*force;
+ virial[1] += dely*dely*force;
+ virial[2] += delz*delz*force;
+ virial[3] += delx*dely*force;
+ virial[4] += delx*delz*force;
+ virial[5] += dely*delz*force;
+ }
+ }
+ } // for nbor
+
+ store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+ ans,engv);
+ } // if ii
+
+}
+
+#define threebody(delr1x, delr1y, delr1z, eflag, energy) \
+{ \
+ numtyp r1 = ucl_sqrt(rsq1); \
+ numtyp rinvsq1 = ucl_recip(rsq1); \
+ numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \
+ numtyp gsrainv1 = param_gamma_ij * rainv1; \
+ numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \
+ numtyp expgsrainv1 = ucl_exp(gsrainv1); \
+ \
+ numtyp r2 = ucl_sqrt(rsq2); \
+ numtyp rinvsq2 = ucl_recip(rsq2); \
+ numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \
+ numtyp gsrainv2 = param_gamma_ik * rainv2; \
+ numtyp gsrainvsq2 = gsrainv2*rainv2/r2; \
+ numtyp expgsrainv2 = ucl_exp(gsrainv2); \
+ \
+ numtyp rinv12 = ucl_recip(r1*r2); \
+ numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \
+ numtyp delcs = cs - param_costheta_ijk; \
+ numtyp delcssq = delcs*delcs; \
+ numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \
+ numtyp pcsinvsq = pcsinv*pcsinv; \
+ numtyp pcs = delcssq/pcsinv; \
+ \
+ numtyp facexp = expgsrainv1*expgsrainv2; \
+ \
+ numtyp facrad = param_bigb_ijk * facexp*pcs; \
+ numtyp frad1 = facrad*gsrainvsq1; \
+ numtyp frad2 = facrad*gsrainvsq2; \
+ numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \
+ numtyp facang12 = rinv12*facang; \
+ numtyp csfacang = cs*facang; \
+ numtyp csfac1 = rinvsq1*csfacang; \
+ \
+ fjx = delr1x*(frad1+csfac1)-delr2x*facang12; \
+ fjy = delr1y*(frad1+csfac1)-delr2y*facang12; \
+ fjz = delr1z*(frad1+csfac1)-delr2z*facang12; \
+ \
+ numtyp csfac2 = rinvsq2*csfacang; \
+ \
+ fkx = delr2x*(frad2+csfac2)-delr1x*facang12; \
+ fky = delr2y*(frad2+csfac2)-delr1y*facang12; \
+ fkz = delr2z*(frad2+csfac2)-delr1z*facang12; \
+ \
+ if (eflag>0) \
+ energy+=facrad; \
+ if (vflag>0) { \
+ virial[0] += delr1x*fjx + delr2x*fkx; \
+ virial[1] += delr1y*fjy + delr2y*fky; \
+ virial[2] += delr1z*fjz + delr2z*fkz; \
+ virial[3] += delr1x*fjy + delr2x*fky; \
+ virial[4] += delr1x*fjz + delr2x*fkz; \
+ virial[5] += delr1y*fjz + delr2y*fkz; \
+ } \
+}
+
+#define threebody_half(delr1x, delr1y, delr1z) \
+{ \
+ numtyp r1 = ucl_sqrt(rsq1); \
+ numtyp rinvsq1 = ucl_recip(rsq1); \
+ numtyp rainv1 = ucl_recip(r1 - param_r0_ij); \
+ numtyp gsrainv1 = param_gamma_ij * rainv1; \
+ numtyp gsrainvsq1 = gsrainv1*rainv1/r1; \
+ numtyp expgsrainv1 = ucl_exp(gsrainv1); \
+ \
+ numtyp r2 = ucl_sqrt(rsq2); \
+ numtyp rainv2 = ucl_recip(r2 - param_r0_ik); \
+ numtyp gsrainv2 = param_gamma_ik * rainv2; \
+ numtyp expgsrainv2 = ucl_exp(gsrainv2); \
+ \
+ numtyp rinv12 = ucl_recip(r1*r2); \
+ numtyp cs = (delr1x*delr2x + delr1y*delr2y + delr1z*delr2z) * rinv12; \
+ numtyp delcs = cs - param_costheta_ijk; \
+ numtyp delcssq = delcs*delcs; \
+ numtyp pcsinv = param_bigc_ijk*delcssq+1.0; \
+ numtyp pcsinvsq = pcsinv*pcsinv; \
+ numtyp pcs = delcssq/pcsinv; \
+ \
+ numtyp facexp = expgsrainv1*expgsrainv2; \
+ \
+ numtyp facrad = param_bigb_ijk * facexp*pcs; \
+ numtyp frad1 = facrad*gsrainvsq1; \
+ numtyp facang = param_big2b_ijk * facexp*delcs/pcsinvsq; \
+ numtyp facang12 = rinv12*facang; \
+ numtyp csfacang = cs*facang; \
+ numtyp csfac1 = rinvsq1*csfacang; \
+ \
+ fjx = delr1x*(frad1+csfac1)-delr2x*facang12; \
+ fjy = delr1y*(frad1+csfac1)-delr2y*facang12; \
+ fjz = delr1z*(frad1+csfac1)-delr2z*facang12; \
+}
+
+__kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
+ const __global numtyp4 *restrict param1,
+ const __global numtyp4 *restrict param2,
+ const __global numtyp4 *restrict param3,
+ const __global numtyp4 *restrict param4,
+ const __global numtyp4 *restrict param5,
+ const __global int *restrict map,
+ const __global int *restrict elem2param,
+ const int nelements,
+ const __global int * dev_nbor,
+ const __global int * dev_packed,
+ __global acctyp4 *restrict ans,
+ __global acctyp *restrict engv,
+ const int eflag, const int vflag,
+ const int inum, const int nbor_pitch,
+ const int t_per_atom, const int evatom) {
+ __local int tpa_sq, n_stride;
+ tpa_sq=fast_mul(t_per_atom,t_per_atom);
+ numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
+ numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
+
+ int tid, ii, offset;
+ atom_info(tpa_sq,ii,tid,offset);
+
+ acctyp energy=(acctyp)0;
+ acctyp4 f;
+ f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+ acctyp virial[6];
+ for (int i=0; i<6; i++)
+ virial[i]=(acctyp)0;
+
+ __syncthreads();
+
+ if (ii<inum) {
+ int i, numj, nbor_j, nbor_end;
+
+ int offset_j=offset/t_per_atom;
+ nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+ n_stride,nbor_end,nbor_j);
+ int offset_k=tid & (t_per_atom-1);
+
+ numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+ int itype=ix.w;
+ itype=map[itype];
+
+ for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
+
+ int j=dev_packed[nbor_j];
+ j &= NEIGHMASK;
+
+ numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+ int jtype=jx.w;
+ jtype=map[jtype];
+
+ // Compute r12
+ numtyp delr1x = jx.x-ix.x;
+ numtyp delr1y = jx.y-ix.y;
+ numtyp delr1z = jx.z-ix.z;
+ numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
+
+ int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+
+ numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
+ param_r0sq_ij=param4_ijparam.x;
+ if (rsq1 > param_r0sq_ij) continue;
+ param_gamma_ij=param4_ijparam.y;
+ param_r0_ij=param4_ijparam.w;
+
+ int nbor_k=nbor_j-offset_j+offset_k;
+ if (nbor_k<=nbor_j)
+ nbor_k+=n_stride;
+
+ for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+ int k=dev_packed[nbor_k];
+ k &= NEIGHMASK;
+
+ numtyp4 kx; fetch4(kx,k,pos_tex);
+ int ktype=kx.w;
+ ktype=map[ktype];
+ int ikparam=elem2param[itype*nelements*nelements+ktype*nelements+ktype];
+ numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
+
+ numtyp delr2x = kx.x-ix.x;
+ numtyp delr2y = kx.y-ix.y;
+ numtyp delr2z = kx.z-ix.z;
+ numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
+
+ param_r0sq_ik=param4_ikparam.x;
+ if (rsq2 < param_r0sq_ik) {
+ param_gamma_ik=param4_ikparam.y;
+ param_r0_ik=param4_ikparam.w;
+
+ int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
+ numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
+ param_bigc_ijk=param5_ijkparam.x;
+ param_bigb_ijk=param5_ijkparam.z;
+ param_big2b_ijk=param5_ijkparam.w;
+ param_costheta_ijk=param5_ijkparam.y;
+
+ numtyp fjx, fjy, fjz, fkx, fky, fkz;
+ threebody(delr1x,delr1y,delr1z,eflag,energy);
+
+ f.x -= fjx + fkx;
+ f.y -= fjy + fky;
+ f.z -= fjz + fkz;
+ }
+ }
+ } // for nbor
+
+ numtyp pre;
+ if (evatom==1)
+ pre=THIRD;
+ else
+ pre=(numtyp)2.0;
+ energy*=pre;
+ for (int i=0; i<6; i++)
+ virial[i]*=pre;
+
+ store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+ eflag,vflag,ans,engv);
+
+ } // if ii
+}
+
+__kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
+ const __global numtyp4 *restrict param1,
+ const __global numtyp4 *restrict param2,
+ const __global numtyp4 *restrict param3,
+ const __global numtyp4 *restrict param4,
+ const __global numtyp4 *restrict param5,
+ const __global int *restrict map,
+ const __global int *restrict elem2param,
+ const int nelements,
+ const __global int * dev_nbor,
+ const __global int * dev_packed,
+ const __global int * dev_acc,
+ __global acctyp4 *restrict ans,
+ __global acctyp *restrict engv,
+ const int eflag, const int vflag,
+ const int inum, const int nbor_pitch,
+ const int t_per_atom, const int gpu_nbor) {
+ __local int tpa_sq, n_stride;
+ tpa_sq=fast_mul(t_per_atom,t_per_atom);
+ numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
+ numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
+
+ int tid, ii, offset;
+ atom_info(tpa_sq,ii,tid,offset);
+
+ acctyp energy=(acctyp)0;
+ acctyp4 f;
+ f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+ acctyp virial[6];
+ for (int i=0; i<6; i++)
+ virial[i]=(acctyp)0;
+
+ __syncthreads();
+
+ if (ii<inum) {
+ int i, numj, nbor_j, nbor_end, k_end;
+
+ int offset_j=offset/t_per_atom;
+ nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+ n_stride,nbor_end,nbor_j);
+ int offset_k=tid & (t_per_atom-1);
+
+ numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+ int itype=ix.w;
+ itype=map[itype];
+
+ for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
+ int j=dev_packed[nbor_j];
+ j &= NEIGHMASK;
+
+ numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+ int jtype=jx.w;
+ jtype=map[jtype];
+
+ // Compute r12
+ numtyp delr1x = ix.x-jx.x;
+ numtyp delr1y = ix.y-jx.y;
+ numtyp delr1z = ix.z-jx.z;
+ numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
+
+ int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+ numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
+ param_r0sq_ij = param4_ijparam.x;
+ if (rsq1 > param_r0sq_ij) continue;
+
+ param_gamma_ij=param4_ijparam.y;
+ param_r0_ij = param4_ijparam.w;
+
+ int nbor_k,numk;
+ if (dev_nbor==dev_packed) {
+ if (gpu_nbor) nbor_k=j+nbor_pitch;
+ else nbor_k=dev_acc[j]+nbor_pitch;
+ numk=dev_nbor[nbor_k];
+ nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+ k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+ nbor_k+=offset_k;
+ } else {
+ nbor_k=dev_acc[j]+nbor_pitch;
+ numk=dev_nbor[nbor_k];
+ nbor_k+=nbor_pitch;
+ nbor_k=dev_nbor[nbor_k];
+ k_end=nbor_k+numk;
+ nbor_k+=offset_k;
+ }
+
+ for ( ; nbor_k<k_end; nbor_k+=n_stride) {
+ int k=dev_packed[nbor_k];
+ k &= NEIGHMASK;
+
+ if (k == i) continue;
+
+ numtyp4 kx; fetch4(kx,k,pos_tex);
+ int ktype=kx.w;
+ ktype=map[ktype];
+ int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; //jk
+
+ numtyp delr2x = kx.x - jx.x;
+ numtyp delr2y = kx.y - jx.y;
+ numtyp delr2z = kx.z - jx.z;
+ numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
+ numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
+ param_r0sq_ik=param4_ikparam.x;
+
+ if (rsq2 < param_r0sq_ik) {
+ param_gamma_ik=param4_ikparam.y;
+ param_r0_ik=param4_ikparam.w;
+
+ int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik
+ numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
+ param_bigc_ijk=param5_ijkparam.x;
+ param_costheta_ijk=param5_ijkparam.y;
+ param_bigb_ijk=param5_ijkparam.z;
+ param_big2b_ijk=param5_ijkparam.w;
+
+ numtyp fjx, fjy, fjz;
+ //if (evatom==0) {
+ threebody_half(delr1x,delr1y,delr1z);
+ //} else {
+ // numtyp fkx, fky, fkz;
+ // threebody(delr1x,delr1y,delr1z,eflag,energy);
+ //}
+
+ f.x += fjx;
+ f.y += fjy;
+ f.z += fjz;
+ }
+ }
+
+ } // for nbor
+ #ifdef THREE_CONCURRENT
+ store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+ eflag,vflag,ans,engv);
+ #else
+ store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+ eflag,vflag,ans,engv);
+ #endif
+ } // if ii
+}
+
+__kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
+ const __global numtyp4 *restrict param1,
+ const __global numtyp4 *restrict param2,
+ const __global numtyp4 *restrict param3,
+ const __global numtyp4 *restrict param4,
+ const __global numtyp4 *restrict param5,
+ const __global int *restrict map,
+ const __global int *restrict elem2param,
+ const int nelements,
+ const __global int * dev_nbor,
+ const __global int * dev_packed,
+ const __global int * dev_acc,
+ __global acctyp4 *restrict ans,
+ __global acctyp *restrict engv,
+ const int eflag, const int vflag,
+ const int inum, const int nbor_pitch,
+ const int t_per_atom, const int gpu_nbor) {
+ __local int tpa_sq, n_stride;
+ tpa_sq=fast_mul(t_per_atom,t_per_atom);
+ numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
+ numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
+
+ int tid, ii, offset;
+ atom_info(tpa_sq,ii,tid,offset);
+
+ acctyp energy=(acctyp)0;
+ acctyp4 f;
+ f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+ acctyp virial[6];
+ for (int i=0; i<6; i++)
+ virial[i]=(acctyp)0;
+
+ __syncthreads();
+
+ if (ii<inum) {
+ int i, numj, nbor_j, nbor_end, k_end;
+
+ int offset_j=offset/t_per_atom;
+ nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+ n_stride,nbor_end,nbor_j);
+ int offset_k=tid & (t_per_atom-1);
+
+ numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+ int itype=ix.w;
+ itype=map[itype];
+
+ for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
+ int j=dev_packed[nbor_j];
+ j &= NEIGHMASK;
+
+ numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+ int jtype=jx.w;
+ jtype=map[jtype];
+
+ // Compute r12
+ numtyp delr1x = ix.x-jx.x;
+ numtyp delr1y = ix.y-jx.y;
+ numtyp delr1z = ix.z-jx.z;
+ numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
+
+ int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+ numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
+ param_r0sq_ij=param4_ijparam.x;
+ if (rsq1 > param_r0sq_ij) continue;
+
+ param_gamma_ij=param4_ijparam.y;
+ param_r0_ij=param4_ijparam.w;
+
+ int nbor_k,numk;
+ if (dev_nbor==dev_packed) {
+ if (gpu_nbor) nbor_k=j+nbor_pitch;
+ else nbor_k=dev_acc[j]+nbor_pitch;
+ numk=dev_nbor[nbor_k];
+ nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+ k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+ nbor_k+=offset_k;
+ } else {
+ nbor_k=dev_acc[j]+nbor_pitch;
+ numk=dev_nbor[nbor_k];
+ nbor_k+=nbor_pitch;
+ nbor_k=dev_nbor[nbor_k];
+ k_end=nbor_k+numk;
+ nbor_k+=offset_k;
+ }
+
+ for ( ; nbor_k<k_end; nbor_k+=n_stride) {
+ int k=dev_packed[nbor_k];
+ k &= NEIGHMASK;
+
+ if (k == i) continue;
+
+ numtyp4 kx; fetch4(kx,k,pos_tex);
+ int ktype=kx.w;
+ ktype=map[ktype];
+ int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; // jk
+ numtyp4 param4_ikparam; fetch4(param4_ikparam,ikparam,param4_tex);
+
+ numtyp delr2x = kx.x - jx.x;
+ numtyp delr2y = kx.y - jx.y;
+ numtyp delr2z = kx.z - jx.z;
+ numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
+ param_r0sq_ik=param4_ikparam.x;
+
+ if (rsq2 < param_r0sq_ik) {
+ param_gamma_ik=param4_ikparam.y;
+ param_r0_ik=param4_ikparam.w;
+
+ int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; // jik
+ numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
+ param_bigc_ijk=param5_ijkparam.x;
+ param_costheta_ijk=param5_ijkparam.y;
+ param_bigb_ijk=param5_ijkparam.z;
+ param_big2b_ijk=param5_ijkparam.w;
+
+ numtyp fjx, fjy, fjz, fkx, fky, fkz;
+ threebody(delr1x,delr1y,delr1z,eflag,energy);
+
+ f.x += fjx;
+ f.y += fjy;
+ f.z += fjz;
+ }
+ }
+
+ } // for nbor
+ energy*=THIRD;
+ for (int i=0; i<6; i++)
+ virial[i]*=THIRD;
+ #ifdef THREE_CONCURRENT
+ store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+ eflag,vflag,ans,engv);
+ #else
+ store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+ eflag,vflag,ans,engv);
+ #endif
+ } // if ii
+}
+
diff --git a/lib/gpu/lal_vashishta.h b/lib/gpu/lal_vashishta.h
new file mode 100644
index 0000000000000000000000000000000000000000..6eea8362cc2b2cd299d459a6364b9b471c83b9b2
--- /dev/null
+++ b/lib/gpu/lal_vashishta.h
@@ -0,0 +1,97 @@
+/***************************************************************************
+ vashishta.h
+ -------------------
+ Anders Hafreager (UiO9)
+
+ Class for acceleration of the vashishta pair style.
+
+ __________________________________________________________________________
+ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+ begin : Mon June 12, 2017
+ email : andershaf@gmail.com
+ ***************************************************************************/
+
+#ifndef LAL_VASHISHTA_H
+#define LAL_VASHISHTA_H
+
+#include "lal_base_three.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class Vashishta : public BaseThree<numtyp, acctyp> {
+ public:
+ Vashishta();
+ ~Vashishta();
+
+ /// Clear any previous data and set up for a new LAMMPS run
+ /** \param max_nbors initial number of rows in the neighbor matrix
+ * \param cell_size cutoff + skin
+ * \param gpu_split fraction of particles handled by device
+ *
+ * Returns:
+ * - 0 if successfull
+ * - -1 if fix gpu not found
+ * - -3 if there is an out of memory error
+ * - -4 if the GPU library was not compiled for GPU
+ * - -5 Double precision is not supported on card **/
+ int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
+ const double cell_size, const double gpu_split, FILE *screen,
+ int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+ const double* cutsq, const double* r0,
+ const double* gamma, const double* eta,
+ const double* lam1inv, const double* lam4inv,
+ const double* zizj, const double* mbigd,
+ const double* dvrc, const double* big6w,
+ const double* heta, const double* bigh,
+ const double* bigw, const double* c0,
+ const double* costheta, const double* bigb,
+ const double* big2b, const double* bigc);
+
+ /// Clear all host and device data
+ /** \note This is called at the beginning of the init() routine **/
+ void clear();
+
+ /// Returns memory usage on device per atom
+ int bytes_per_atom(const int max_nbors) const;
+
+ /// Total host memory used by library for pair style
+ double host_memory_usage() const;
+
+ // --------------------------- TYPE DATA --------------------------
+
+ /// If atom type constants fit in shared memory, use fast kernels
+ bool shared_types;
+
+ /// Number of atom types
+ int _lj_types;
+
+ /// param1.x = eta, param1.y = lam1inv, param1.z = lam4inv, param1.w = zizj
+ UCL_D_Vec<numtyp4> param1;
+ /// param2.x = mbigd, param2.y = dvrc, param2.z = big6w, param2.w = heta
+ UCL_D_Vec<numtyp4> param2;
+ /// param3.x = bigh, param3.y = bigw, param3.z = dvrc, param3.w = c0
+ UCL_D_Vec<numtyp4> param3;
+ /// param4.x = r0sq, param4.y = gamma, param4.z = cutsq, param4.w = r0
+ UCL_D_Vec<numtyp4> param4;
+ /// param5.x = bigc, param5.y = costheta, param5.z = bigb, param5.w = big2b
+ UCL_D_Vec<numtyp4> param5;
+
+ UCL_D_Vec<int> elem2param;
+ UCL_D_Vec<int> map;
+ int _nparams,_nelements;
+
+ UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex;
+
+ private:
+ bool _allocated;
+ void loop(const bool _eflag, const bool _vflag, const int evatom);
+
+};
+
+}
+
+#endif
+
diff --git a/lib/gpu/lal_vashishta_ext.cpp b/lib/gpu/lal_vashishta_ext.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..22f530a7ed01dd580ad1122b06ac5785676f51a6
--- /dev/null
+++ b/lib/gpu/lal_vashishta_ext.cpp
@@ -0,0 +1,134 @@
+/***************************************************************************
+ vashishta_ext.cpp
+ -------------------
+ Anders Hafreager (UiO)
+
+ Class for acceleration of the vashishta pair style.
+
+ __________________________________________________________________________
+ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+ begin : Mon June 12, 2017
+ email : andershaf@gmail.com
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <math.h>
+
+#include "lal_vashishta.h"
+using namespace LAMMPS_AL;
+
+static Vashishta<PRECISION,ACC_PRECISION> VashishtaMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
+ const double cell_size, int &gpu_mode, FILE *screen,
+ int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+ const double* cutsq, const double* r0,
+ const double* gamma, const double* eta,
+ const double* lam1inv, const double* lam4inv,
+ const double* zizj, const double* mbigd,
+ const double* dvrc, const double* big6w,
+ const double* heta, const double* bigh,
+ const double* bigw, const double* c0,
+ const double* costheta, const double* bigb,
+ const double* big2b, const double* bigc) {
+ VashishtaMF.clear();
+ gpu_mode=VashishtaMF.device->gpu_mode();
+ double gpu_split=VashishtaMF.device->particle_split();
+ int first_gpu=VashishtaMF.device->first_device();
+ int last_gpu=VashishtaMF.device->last_device();
+ int world_me=VashishtaMF.device->world_me();
+ int gpu_rank=VashishtaMF.device->gpu_rank();
+ int procs_per_gpu=VashishtaMF.device->procs_per_gpu();
+
+ // disable host/device split for now
+ if (gpu_split != 1.0)
+ return -8;
+
+ VashishtaMF.device->init_message(screen,"vashishta/gpu",first_gpu,last_gpu);
+
+ bool message=false;
+ if (VashishtaMF.device->replica_me()==0 && screen)
+ message=true;
+
+ if (message) {
+ fprintf(screen,"Initializing Device and compiling on process 0...");
+ fflush(screen);
+ }
+
+ int init_ok=0;
+ if (world_me==0)
+ init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+ host_map, nelements, host_elem2param, nparams,
+ cutsq, r0, gamma, eta, lam1inv,
+ lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
+ c0, costheta, bigb, big2b, bigc);
+
+ VashishtaMF.device->world_barrier();
+ if (message)
+ fprintf(screen,"Done.\n");
+
+ for (int i=0; i<procs_per_gpu; i++) {
+ if (message) {
+ if (last_gpu-first_gpu==0)
+ fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
+ else
+ fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
+ last_gpu,i);
+ fflush(screen);
+ }
+ if (gpu_rank==i && world_me!=0)
+ init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+ host_map, nelements, host_elem2param, nparams,
+ cutsq, r0, gamma, eta, lam1inv,
+ lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
+ c0, costheta, bigb, big2b, bigc);
+
+ VashishtaMF.device->gpu_barrier();
+ if (message)
+ fprintf(screen,"Done.\n");
+ }
+ if (message)
+ fprintf(screen,"\n");
+
+ if (init_ok==0)
+ VashishtaMF.estimate_gpu_overhead();
+
+ return init_ok;
+}
+
+void vashishta_gpu_clear() {
+ VashishtaMF.clear();
+}
+
+int ** vashishta_gpu_compute_n(const int ago, const int inum_full,
+ const int nall, double **host_x, int *host_type,
+ double *sublo, double *subhi, tagint *tag, int **nspecial,
+ tagint **special, const bool eflag, const bool vflag,
+ const bool eatom, const bool vatom, int &host_start,
+ int **ilist, int **jnum, const double cpu_time,
+ bool &success) {
+ return VashishtaMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
+ subhi, tag, nspecial, special, eflag, vflag, eatom,
+ vatom, host_start, ilist, jnum, cpu_time, success);
+}
+
+void vashishta_gpu_compute(const int ago, const int nlocal, const int nall,
+ const int nlist, double **host_x, int *host_type,
+ int *ilist, int *numj, int **firstneigh, const bool eflag,
+ const bool vflag, const bool eatom, const bool vatom,
+ int &host_start, const double cpu_time, bool &success) {
+ VashishtaMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj,
+ firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
+}
+
+double vashishta_gpu_bytes() {
+ return VashishtaMF.host_memory_usage();
+}
+
+
diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index c6fe991b9761d5ef20af649f54224b03f2dd7fe8..acb54ff22fb5383ab5a243c805fe90e56c9129f5 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -1,5 +1,53 @@
# Change Log
+
+## [2.03.05](https://github.com/kokkos/kokkos/tree/2.03.05) (2017-05-27)
+[Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.00...2.03.05)
+
+**Implemented enhancements:**
+
+- Harmonize Custom Reductions over nesting levels [\#802](https://github.com/kokkos/kokkos/issues/802)
+- Prevent users directly including KokkosCore\_config.h [\#815](https://github.com/kokkos/kokkos/issues/815)
+- DualView aborts on concurrent host/device modify \(in debug mode\) [\#814](https://github.com/kokkos/kokkos/issues/814)
+- Abort when running on a NVIDIA CC5.0 or higher architecture with code compiled for CC \< 5.0 [\#813](https://github.com/kokkos/kokkos/issues/813)
+- Add "name" function to ExecSpaces [\#806](https://github.com/kokkos/kokkos/issues/806)
+- Allow null Future in task spawn dependences [\#795](https://github.com/kokkos/kokkos/issues/795)
+- Add Unit Tests for Kokkos::complex [\#785](https://github.com/kokkos/kokkos/issues/785)
+- Add pow function for Kokkos::complex [\#784](https://github.com/kokkos/kokkos/issues/784)
+- Square root of a complex [\#729](https://github.com/kokkos/kokkos/issues/729)
+- Command line processing of --threads argument prevents users from having any commandline arguments starting with --threads [\#760](https://github.com/kokkos/kokkos/issues/760)
+- Protected deprecated API with appropriate macro [\#756](https://github.com/kokkos/kokkos/issues/756)
+- Allow task scheduler memory pool to be used by tasks [\#747](https://github.com/kokkos/kokkos/issues/747)
+- View bounds checking on host-side performance: constructing a std::string [\#723](https://github.com/kokkos/kokkos/issues/723)
+- Add check for AppleClang as compiler distinct from check for Clang. [\#705](https://github.com/kokkos/kokkos/issues/705)
+- Uninclude source files for specific configurations to prevent link warning. [\#701](https://github.com/kokkos/kokkos/issues/701)
+- Add --small option to snapshot script [\#697](https://github.com/kokkos/kokkos/issues/697)
+- CMake Standalone Support [\#674](https://github.com/kokkos/kokkos/issues/674)
+- CMake build unit test and install [\#808](https://github.com/kokkos/kokkos/issues/808)
+- CMake: Fix having kokkos as a subdirectory in a pure cmake project [\#629](https://github.com/kokkos/kokkos/issues/629)
+- Tribits macro assumes build directory is in top level source directory [\#654](https://github.com/kokkos/kokkos/issues/654)
+- Use bin/nvcc\_wrapper, not config/nvcc\_wrapper [\#562](https://github.com/kokkos/kokkos/issues/562)
+- Allow MemoryPool::allocate\(\) to be called from multiple threads per warp. [\#487](https://github.com/kokkos/kokkos/issues/487)
+- Allow MemoryPool::allocate\\(\\) to be called from multiple threads per warp. [\#487](https://github.com/kokkos/kokkos/issues/487)
+- Move OpenMP 4.5 OpenMPTarget backend into Develop [\#456](https://github.com/kokkos/kokkos/issues/456)
+- Testing on ARM testbed [\#288](https://github.com/kokkos/kokkos/issues/288)
+
+**Fixed bugs:**
+
+- Fix label in OpenMP parallel\_reduce verify\_initialized [\#834](https://github.com/kokkos/kokkos/issues/834)
+- TeamScratch Level 1 on Cuda hangs [\#820](https://github.com/kokkos/kokkos/issues/820)
+- \[bug\] memory pool. [\#786](https://github.com/kokkos/kokkos/issues/786)
+- Some Reduction Tests fail on Intel 18 with aggressive vectorization on [\#774](https://github.com/kokkos/kokkos/issues/774)
+- Error copying dynamic view on copy of memory pool [\#773](https://github.com/kokkos/kokkos/issues/773)
+- CUDA stack overflow with TaskDAG test [\#758](https://github.com/kokkos/kokkos/issues/758)
+- ThreadVectorRange Customized Reduction Bug [\#739](https://github.com/kokkos/kokkos/issues/739)
+- set\_scratch\_size overflows [\#726](https://github.com/kokkos/kokkos/issues/726)
+- Get wrong results for compiler checks in Makefile on OS X. [\#706](https://github.com/kokkos/kokkos/issues/706)
+- Fix check if multiple host architectures enabled. [\#702](https://github.com/kokkos/kokkos/issues/702)
+- Threads Backend Does not Pass on Cray Compilers [\#609](https://github.com/kokkos/kokkos/issues/609)
+- Rare bug in memory pool where allocation can finish on superblock in empty state [\#452](https://github.com/kokkos/kokkos/issues/452)
+- LDFLAGS in core/unit\_test/Makefile: potential "undefined reference" to pthread lib [\#148](https://github.com/kokkos/kokkos/issues/148)
+
## [2.03.00](https://github.com/kokkos/kokkos/tree/2.03.00) (2017-04-25)
[Full Changelog](https://github.com/kokkos/kokkos/compare/2.02.15...2.03.00)
diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt
index 1c820660ae375006e83bd50c0d4bbd8472ed0258..b2771ed5273e0f94438580cf4b0f06e4b479a854 100644
--- a/lib/kokkos/CMakeLists.txt
+++ b/lib/kokkos/CMakeLists.txt
@@ -5,11 +5,12 @@ ELSE()
ENDIF()
IF(NOT KOKKOS_HAS_TRILINOS)
- CMAKE_MINIMUM_REQUIRED(VERSION 2.8.11 FATAL_ERROR)
- INCLUDE(cmake/tribits.cmake)
- SET(CMAKE_CXX_STANDARD 11)
-ENDIF()
+ cmake_minimum_required(VERSION 3.1 FATAL_ERROR)
+ project(Kokkos CXX)
+ INCLUDE(cmake/kokkos.cmake)
+ELSE()
+#------------------------------------------------------------------------------
#
# A) Forward delcare the package so that certain options are also defined for
# subpackages
@@ -17,14 +18,13 @@ ENDIF()
TRIBITS_PACKAGE_DECL(Kokkos) # ENABLE_SHADOWING_WARNINGS)
+
#------------------------------------------------------------------------------
#
# B) Define the common options for Kokkos first so they can be used by
# subpackages as well.
#
-
-
# mfh 01 Aug 2016: See Issue #61:
#
# https://github.com/kokkos/kokkos/issues/61
@@ -83,10 +83,10 @@ TRIBITS_ADD_OPTION_AND_DEFINE(
)
ASSERT_DEFINED(TPL_ENABLE_Pthread)
-IF (Kokkos_ENABLE_Pthread AND NOT TPL_ENABLE_Pthread)
+IF(Kokkos_ENABLE_Pthread AND NOT TPL_ENABLE_Pthread)
MESSAGE(FATAL_ERROR "You set Kokkos_ENABLE_Pthread=ON, but Trilinos' support for Pthread(s) is not enabled (TPL_ENABLE_Pthread=OFF). This is not allowed. Please enable Pthreads in Trilinos before attempting to enable Kokkos' support for Pthreads.")
-ENDIF ()
-IF (NOT TPL_ENABLE_Pthread)
+ENDIF()
+IF(NOT TPL_ENABLE_Pthread)
ADD_DEFINITIONS(-DGTEST_HAS_PTHREAD=0)
ENDIF()
@@ -98,12 +98,13 @@ TRIBITS_ADD_OPTION_AND_DEFINE(
)
TRIBITS_ADD_OPTION_AND_DEFINE(
- Kokkos_ENABLE_Qthreads
+ Kokkos_ENABLE_QTHREAD
KOKKOS_HAVE_QTHREADS
"Enable Qthreads support in Kokkos."
- "${TPL_ENABLE_QTHREADS}"
+ "${TPL_ENABLE_QTHREAD}"
)
+# TODO: No longer an option in Kokkos. Needs to be removed.
TRIBITS_ADD_OPTION_AND_DEFINE(
Kokkos_ENABLE_CXX11
KOKKOS_HAVE_CXX11
@@ -118,6 +119,7 @@ TRIBITS_ADD_OPTION_AND_DEFINE(
"${TPL_ENABLE_HWLOC}"
)
+# TODO: This is currently not used in Kokkos. Should it be removed?
TRIBITS_ADD_OPTION_AND_DEFINE(
Kokkos_ENABLE_MPI
KOKKOS_HAVE_MPI
@@ -154,13 +156,27 @@ TRIBITS_ADD_OPTION_AND_DEFINE(
"${Kokkos_ENABLE_Debug_Bounds_Check_DEFAULT}"
)
+TRIBITS_ADD_OPTION_AND_DEFINE(
+ Kokkos_ENABLE_Debug_DualView_Modify_Check
+ KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK
+ "Enable abort when Kokkos::DualView modified on host and device without sync."
+ "${Kokkos_ENABLE_DEBUG}"
+ )
+
TRIBITS_ADD_OPTION_AND_DEFINE(
Kokkos_ENABLE_Profiling
- KOKKOS_ENABLE_PROFILING_INTERNAL
+ KOKKOS_ENABLE_PROFILING
"Enable KokkosP profiling support for kernel data collections."
"${TPL_ENABLE_DLlib}"
)
+TRIBITS_ADD_OPTION_AND_DEFINE(
+ Kokkos_ENABLE_Profiling_Load_Print
+ KOKKOS_ENABLE_PROFILING_LOAD_PRINT
+ "Print to standard output which profiling library was loaded."
+ OFF
+ )
+
# placeholder for future device...
TRIBITS_ADD_OPTION_AND_DEFINE(
Kokkos_ENABLE_Winthread
@@ -169,6 +185,7 @@ TRIBITS_ADD_OPTION_AND_DEFINE(
"${TPL_ENABLE_Winthread}"
)
+# TODO: No longer an option in Kokkos. Needs to be removed.
# use new/old View
TRIBITS_ADD_OPTION_AND_DEFINE(
Kokkos_USING_DEPRECATED_VIEW
@@ -177,12 +194,12 @@ TRIBITS_ADD_OPTION_AND_DEFINE(
OFF
)
+
#------------------------------------------------------------------------------
#
# C) Install Kokkos' executable scripts
#
-
# nvcc_wrapper is Kokkos' wrapper for NVIDIA's NVCC CUDA compiler.
# Kokkos needs nvcc_wrapper in order to build. Other libraries and
# executables also need nvcc_wrapper. Thus, we need to install it.
@@ -199,6 +216,8 @@ INSTALL(PROGRAMS ${CMAKE_CURRENT_SOURCE_DIR}/bin/nvcc_wrapper DESTINATION bin)
TRIBITS_PROCESS_SUBPACKAGES()
+
+#------------------------------------------------------------------------------
#
# E) If Kokkos itself is enabled, process the Kokkos package
#
@@ -213,3 +232,4 @@ TRIBITS_EXCLUDE_FILES(
)
TRIBITS_PACKAGE_POSTPROCESS()
+ENDIF()
diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index 5b094dba8cb786c94c9119a5865fcc0dadf9a76f..24cd772e008c6dff867317203c0f7e0f57b7256d 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -35,23 +35,26 @@ KOKKOS_INTERNAL_USE_MEMKIND := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "e
# Check for advanced settings.
KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "aggressive_vectorization" | wc -l))
KOKKOS_INTERNAL_DISABLE_PROFILING := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_profiling" | wc -l))
+KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_dualview_modify_check" | wc -l))
+KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "enable_profile_load_print" | wc -l))
KOKKOS_INTERNAL_CUDA_USE_LDG := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "use_ldg" | wc -l))
KOKKOS_INTERNAL_CUDA_USE_UVM := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "force_uvm" | wc -l))
KOKKOS_INTERNAL_CUDA_USE_RELOC := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "rdc" | wc -l))
KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "enable_lambda" | wc -l))
# Check for Kokkos Host Execution Spaces one of which must be on.
-KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMP | wc -l))
+KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l))
+KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(subst OpenMPTarget,,$(KOKKOS_DEVICES)) | grep OpenMP | wc -l))
KOKKOS_INTERNAL_USE_PTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Pthread | wc -l))
KOKKOS_INTERNAL_USE_QTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Qthreads | wc -l))
KOKKOS_INTERNAL_USE_SERIAL := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Serial | wc -l))
ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0)
-ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0)
-ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0)
- KOKKOS_INTERNAL_USE_SERIAL := 1
-endif
-endif
+ ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0)
+ ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0)
+ KOKKOS_INTERNAL_USE_SERIAL := 1
+ endif
+ endif
endif
# Check for other Execution Spaces.
@@ -64,24 +67,25 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
endif
# Check OS.
-KOKKOS_OS := $(shell uname -s)
-KOKKOS_INTERNAL_OS_CYGWIN := $(shell uname -s | grep CYGWIN | wc -l)
-KOKKOS_INTERNAL_OS_LINUX := $(shell uname -s | grep Linux | wc -l)
-KOKKOS_INTERNAL_OS_DARWIN := $(shell uname -s | grep Darwin | wc -l)
+KOKKOS_OS := $(strip $(shell uname -s))
+KOKKOS_INTERNAL_OS_CYGWIN := $(strip $(shell uname -s | grep CYGWIN | wc -l))
+KOKKOS_INTERNAL_OS_LINUX := $(strip $(shell uname -s | grep Linux | wc -l))
+KOKKOS_INTERNAL_OS_DARWIN := $(strip $(shell uname -s | grep Darwin | wc -l))
# Check compiler.
-KOKKOS_INTERNAL_COMPILER_INTEL := $(shell $(CXX) --version 2>&1 | grep "Intel Corporation" | wc -l)
-KOKKOS_INTERNAL_COMPILER_PGI := $(shell $(CXX) --version 2>&1 | grep PGI | wc -l)
-KOKKOS_INTERNAL_COMPILER_XL := $(shell $(CXX) -qversion 2>&1 | grep XL | wc -l)
-KOKKOS_INTERNAL_COMPILER_CRAY := $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l)
-KOKKOS_INTERNAL_COMPILER_NVCC := $(shell $(CXX) --version 2>&1 | grep "nvcc" | wc -l)
+KOKKOS_INTERNAL_COMPILER_INTEL := $(strip $(shell $(CXX) --version 2>&1 | grep "Intel Corporation" | wc -l))
+KOKKOS_INTERNAL_COMPILER_PGI := $(strip $(shell $(CXX) --version 2>&1 | grep PGI | wc -l))
+KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2>&1 | grep XL | wc -l))
+KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l))
+KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(CXX) --version 2>&1 | grep nvcc | wc -l))
+KOKKOS_INTERNAL_COMPILER_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep clang | wc -l))
+KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep "apple-darwin" | wc -l))
ifneq ($(OMPI_CXX),)
- KOKKOS_INTERNAL_COMPILER_NVCC := $(shell $(OMPI_CXX) --version 2>&1 | grep "nvcc" | wc -l)
+ KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(OMPI_CXX) --version 2>&1 | grep "nvcc" | wc -l))
endif
ifneq ($(MPICH_CXX),)
- KOKKOS_INTERNAL_COMPILER_NVCC := $(shell $(MPICH_CXX) --version 2>&1 | grep "nvcc" | wc -l)
+ KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(MPICH_CXX) --version 2>&1 | grep "nvcc" | wc -l))
endif
-KOKKOS_INTERNAL_COMPILER_CLANG := $(shell $(CXX) --version 2>&1 | grep "clang" | wc -l)
ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 2)
KOKKOS_INTERNAL_COMPILER_CLANG = 1
@@ -90,6 +94,11 @@ ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 2)
KOKKOS_INTERNAL_COMPILER_XL = 1
endif
+# Apple Clang passes both clang and apple clang tests, so turn off clang.
+ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1)
+ KOKKOS_INTERNAL_COMPILER_CLANG = 0
+endif
+
ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
KOKKOS_INTERNAL_COMPILER_CLANG_VERSION := $(shell clang --version | grep version | cut -d ' ' -f3 | tr -d '.')
@@ -97,29 +106,43 @@ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_CLANG_VERSION) -lt 400; echo $$?),0)
$(error Compiling Cuda code directly with Clang requires version 4.0.0 or higher)
endif
+
KOKKOS_INTERNAL_CUDA_USE_LAMBDA := 1
endif
endif
+# Set OpenMP flags.
ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
KOKKOS_INTERNAL_OPENMP_FLAG := -mp
else
ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp=libomp
else
- ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
- KOKKOS_INTERNAL_OPENMP_FLAG := -qsmp=omp
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1)
+ KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp=libomp
else
- ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
- # OpenMP is turned on by default in Cray compiler environment.
- KOKKOS_INTERNAL_OPENMP_FLAG :=
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
+ KOKKOS_INTERNAL_OPENMP_FLAG := -qsmp=omp
else
- KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
+ # OpenMP is turned on by default in Cray compiler environment.
+ KOKKOS_INTERNAL_OPENMP_FLAG :=
+ else
+ KOKKOS_INTERNAL_OPENMP_FLAG := -fopenmp
+ endif
endif
endif
endif
endif
+ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
+ KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_IBM_XL_OMP45_WORKAROUND -qsmp=omp -qoffload -qnoeh
+else
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+ KOKKOS_INTERNAL_OPENMPTARGET_FLAG := -DKOKKOS_BUG_WORKAROUND_IBM_CLANG_OMP45_VIEW_INIT -fopenmp-implicit-declare-target -fopenmp-targets=nvptx64-nvidia-cuda -fopenmp -fopenmp=libomp
+ endif
+endif
+# Set C++11 flags.
ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
KOKKOS_INTERNAL_CXX11_FLAG := --c++11
else
@@ -146,7 +169,7 @@ KOKKOS_INTERNAL_USE_ARCH_SKX := $(strip $(shell echo $(KOKKOS_ARCH) | grep SKX |
KOKKOS_INTERNAL_USE_ARCH_KNL := $(strip $(shell echo $(KOKKOS_ARCH) | grep KNL | wc -l))
# NVIDIA based.
-NVCC_WRAPPER := $(KOKKOS_PATH)/config/nvcc_wrapper
+NVCC_WRAPPER := $(KOKKOS_PATH)/bin/nvcc_wrapper
KOKKOS_INTERNAL_USE_ARCH_KEPLER30 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler30 | wc -l))
KOKKOS_INTERNAL_USE_ARCH_KEPLER32 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler32 | wc -l))
KOKKOS_INTERNAL_USE_ARCH_KEPLER35 := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kepler35 | wc -l))
@@ -180,10 +203,20 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0)
+ $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53) | bc))
endif
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1)
+ ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+ KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc)
+ CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=)
+ KOKKOS_INTERNAL_OPENMPTARGET_FLAG := $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) --cuda-path=$(CUDA_PATH)
+ endif
+ endif
+endif
# ARM based.
KOKKOS_INTERNAL_USE_ARCH_ARMV80 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv80 | wc -l))
KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv81 | wc -l))
KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(strip $(shell echo $(KOKKOS_ARCH) | grep ARMv8-ThunderX | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX) | bc))
# IBM based.
KOKKOS_INTERNAL_USE_ARCH_BGQ := $(strip $(shell echo $(KOKKOS_ARCH) | grep BGQ | wc -l))
@@ -206,8 +239,11 @@ KOKKOS_INTERNAL_USE_ISA_X86_64 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_
KOKKOS_INTERNAL_USE_ISA_KNC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNC) | bc ))
KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc ))
+# Decide whether we can support transactional memory
+KOKKOS_INTERNAL_USE_TM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc ))
+
# Incompatible flags?
-KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_AMDAVX)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX)>1" | bc ))
+KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_ARM)>1" | bc ))
KOKKOS_INTERNAL_USE_ARCH_MULTIGPU := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_NVIDIA)>1" | bc))
ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MULTIHOST), 1)
@@ -240,12 +276,22 @@ tmp := $(shell echo "Makefile constructed configuration:" >> KokkosCore_config.t
tmp := $(shell date >> KokkosCore_config.tmp)
tmp := $(shell echo "----------------------------------------------*/" >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#error "Do not include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#else' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#define KOKKOS_CORE_CONFIG_H' >> KokkosCore_config.tmp)
+tmp := $(shell echo '\#endif' >> KokkosCore_config.tmp)
+
tmp := $(shell echo "/* Execution Spaces */" >> KokkosCore_config.tmp)
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
tmp := $(shell echo "\#define KOKKOS_HAVE_CUDA 1" >> KokkosCore_config.tmp )
endif
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+ tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp)
+endif
+
ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
tmp := $(shell echo '\#define KOKKOS_HAVE_OPENMP 1' >> KokkosCore_config.tmp)
endif
@@ -262,6 +308,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
tmp := $(shell echo "\#define KOKKOS_HAVE_SERIAL 1" >> KokkosCore_config.tmp )
endif
+ifeq ($(KOKKOS_INTERNAL_USE_TM), 1)
+ tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ENABLE_TM" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp )
+endif
+
ifeq ($(KOKKOS_INTERNAL_USE_ISA_X86_64), 1)
tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp )
tmp := $(shell echo "\#define KOKKOS_USE_ISA_X86_64" >> KokkosCore_config.tmp )
@@ -293,13 +345,21 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_CXX1Z), 1)
endif
ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1)
-ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
- KOKKOS_CXXFLAGS += -lineinfo
-endif
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+ KOKKOS_CXXFLAGS += -lineinfo
+ endif
+
KOKKOS_CXXFLAGS += -g
KOKKOS_LDFLAGS += -g -ldl
tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK 1" >> KokkosCore_config.tmp )
tmp := $(shell echo "\#define KOKKOS_HAVE_DEBUG 1" >> KokkosCore_config.tmp )
+ ifeq ($(KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK), 0)
+ tmp := $(shell echo "\#define KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK 1" >> KokkosCore_config.tmp )
+ endif
+endif
+
+ifeq ($(KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT), 1)
+ tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING_LOAD_PRINT 1" >> KokkosCore_config.tmp )
endif
ifeq ($(KOKKOS_INTERNAL_USE_HWLOC), 1)
@@ -311,8 +371,6 @@ endif
ifeq ($(KOKKOS_INTERNAL_USE_LIBRT), 1)
tmp := $(shell echo "\#define KOKKOS_USE_LIBRT 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define PREC_TIMER 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOSP_ENABLE_RTLIB 1" >> KokkosCore_config.tmp )
KOKKOS_LIBS += -lrt
endif
@@ -323,8 +381,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1)
tmp := $(shell echo "\#define KOKKOS_HAVE_HBWSPACE 1" >> KokkosCore_config.tmp )
endif
-ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 1)
- tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING 0" >> KokkosCore_config.tmp )
+ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0)
+ tmp := $(shell echo "\#define KOKKOS_ENABLE_PROFILING" >> KokkosCore_config.tmp )
endif
tmp := $(shell echo "/* Optimization Settings */" >> KokkosCore_config.tmp)
@@ -336,39 +394,44 @@ endif
tmp := $(shell echo "/* Cuda Settings */" >> KokkosCore_config.tmp)
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
+ ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LDG), 1)
+ tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp )
+ else
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+ tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp )
+ endif
+ endif
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LDG), 1)
- tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LDG_INTRINSIC 1" >> KokkosCore_config.tmp )
-endif
+ ifeq ($(KOKKOS_INTERNAL_CUDA_USE_UVM), 1)
+ tmp := $(shell echo "\#define KOKKOS_CUDA_USE_UVM 1" >> KokkosCore_config.tmp )
+ endif
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_UVM), 1)
- tmp := $(shell echo "\#define KOKKOS_CUDA_USE_UVM 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_USE_CUDA_UVM 1" >> KokkosCore_config.tmp )
-endif
+ ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1)
+ tmp := $(shell echo "\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE 1" >> KokkosCore_config.tmp )
+ KOKKOS_CXXFLAGS += --relocatable-device-code=true
+ KOKKOS_LDFLAGS += --relocatable-device-code=true
+ endif
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1)
- tmp := $(shell echo "\#define KOKKOS_CUDA_USE_RELOCATABLE_DEVICE_CODE 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += --relocatable-device-code=true
- KOKKOS_LDFLAGS += --relocatable-device-code=true
-endif
+ ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LAMBDA), 1)
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+ ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_NVCC_VERSION) -gt 70; echo $$?),0)
+ tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp )
+ KOKKOS_CXXFLAGS += -expt-extended-lambda
+ else
+ $(warning Warning: Cuda Lambda support was requested but NVCC version is too low. This requires NVCC for Cuda version 7.5 or higher. Disabling Lambda support now.)
+ endif
+ endif
-ifeq ($(KOKKOS_INTERNAL_CUDA_USE_LAMBDA), 1)
- ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
- ifeq ($(shell test $(KOKKOS_INTERNAL_COMPILER_NVCC_VERSION) -gt 70; echo $$?),0)
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += -expt-extended-lambda
- else
- $(warning Warning: Cuda Lambda support was requested but NVCC version is too low. This requires NVCC for Cuda version 7.5 or higher. Disabling Lambda support now.)
endif
endif
ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
- tmp := $(shell echo "\#define KOKKOS_CUDA_USE_LAMBDA 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_CUDA_CLANG_WORKAROUND" >> KokkosCore_config.tmp )
endif
endif
-endif
-
# Add Architecture flags.
ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1)
@@ -469,7 +532,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER9), 1)
endif
endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX2), 1)
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_HSW), 1)
tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp )
ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1)
@@ -491,6 +554,28 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX2), 1)
endif
endif
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_BDW), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_AVX2 1" >> KokkosCore_config.tmp )
+
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1)
+ KOKKOS_CXXFLAGS += -xCORE-AVX2
+ KOKKOS_LDFLAGS += -xCORE-AVX2
+ else
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
+
+ else
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
+ KOKKOS_CXXFLAGS += -tp=haswell
+ KOKKOS_LDFLAGS += -tp=haswell
+ else
+ # Assume that this is a really a GNU compiler.
+ KOKKOS_CXXFLAGS += -march=core-avx2 -mtune=core-avx2 -mrtm
+ KOKKOS_LDFLAGS += -march=core-avx2 -mtune=core-avx2 -mrtm
+ endif
+ endif
+ endif
+endif
+
ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC), 1)
tmp := $(shell echo "\#define KOKKOS_ARCH_AVX512MIC 1" >> KokkosCore_config.tmp )
@@ -501,12 +586,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC), 1)
ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
else
- ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
else
# Asssume that this is really a GNU compiler.
- KOKKOS_CXXFLAGS += -march=knl
- KOKKOS_LDFLAGS += -march=knl
+ KOKKOS_CXXFLAGS += -march=knl -mtune=knl
+ KOKKOS_LDFLAGS += -march=knl -mtune=knl
endif
endif
endif
@@ -526,8 +611,8 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON), 1)
else
# Nothing here yet.
- KOKKOS_CXXFLAGS += -march=skylake-avx512
- KOKKOS_LDFLAGS += -march=skylake-avx512
+ KOKKOS_CXXFLAGS += -march=skylake-avx512 -mtune=skylake-avx512 -mrtm
+ KOKKOS_LDFLAGS += -march=skylake-avx512 -mtune=skylake-avx512 -mrtm
endif
endif
endif
@@ -541,70 +626,67 @@ endif
# Figure out the architecture flag for Cuda.
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG=-arch
+ endif
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch
+ KOKKOS_CXXFLAGS += -x cuda
+ endif
-ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
- KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG=-arch
-endif
-ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
- KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG=--cuda-gpu-arch
- KOKKOS_CXXFLAGS += -x cuda
-endif
-
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER30 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_30
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_30
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER32), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER32 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_32
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_32
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER35), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER35 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_35
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_35
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER37), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER37 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_37
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_37
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL50 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_50
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_50
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL52 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_52
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_52
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL53 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_53
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_53
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL61), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL61 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_61
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_61
-endif
-ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL60), 1)
- tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
- tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL60 1" >> KokkosCore_config.tmp )
- KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_60
- KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_COMPILER_CUDA_ARCH_FLAG)=sm_60
-endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER30 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_30
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER32), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER32 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_32
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER35), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER35 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_35
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER37), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_KEPLER37 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_37
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL50 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_50
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL52 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_52
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_MAXWELL53 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_53
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL60), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL60 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_60
+ endif
+ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_PASCAL61), 1)
+ tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL 1" >> KokkosCore_config.tmp )
+ tmp := $(shell echo "\#define KOKKOS_ARCH_PASCAL61 1" >> KokkosCore_config.tmp )
+ KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_61
+ endif
+ ifneq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0)
+ KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)
+
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1)
+ KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)
+ endif
+ endif
endif
KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h)
@@ -630,9 +712,24 @@ KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/containers/src/impl/*.cpp)
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.cpp)
KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/Cuda/*.hpp)
- KOKKOS_CXXFLAGS += -I$(CUDA_PATH)/include
+ KOKKOS_CPPFLAGS += -I$(CUDA_PATH)/include
KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64
KOKKOS_LIBS += -lcudart -lcuda
+
+ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
+ KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH)
+ endif
+endif
+
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+ KOKKOS_SRC += $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
+ KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/OpenMPTarget/*.hpp)
+ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
+ KOKKOS_CXXFLAGS += -Xcompiler $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG)
+ else
+ KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG)
+ endif
+ KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG)
endif
ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
@@ -666,10 +763,27 @@ endif
ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
KOKKOS_INTERNAL_GCC_PATH = $(shell which g++)
KOKKOS_INTERNAL_GCC_TOOLCHAIN = $(KOKKOS_INTERNAL_GCC_PATH:/bin/g++=)
- KOKKOS_CXXFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN) -DKOKKOS_CUDA_CLANG_WORKAROUND -DKOKKOS_CUDA_USE_LDG_INTRINSIC
+ KOKKOS_CXXFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN)
KOKKOS_LDFLAGS += --gcc-toolchain=$(KOKKOS_INTERNAL_GCC_TOOLCHAIN)
endif
+# Don't include Kokkos_HBWSpace.cpp if not using MEMKIND to avoid a link warning.
+ifneq ($(KOKKOS_INTERNAL_USE_MEMKIND), 1)
+ KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp,$(KOKKOS_SRC))
+endif
+
+# Don't include Kokkos_Profiling_Interface.cpp if not using profiling to avoid a link warning.
+ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 1)
+ KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp,$(KOKKOS_SRC))
+endif
+
+# Don't include Kokkos_Serial.cpp or Kokkos_Serial_Task.cpp if not using Serial
+# device to avoid a link warning.
+ifneq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
+ KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Serial.cpp,$(KOKKOS_SRC))
+ KOKKOS_SRC := $(filter-out $(KOKKOS_PATH)/core/src/impl/Kokkos_Serial_Task.cpp,$(KOKKOS_SRC))
+endif
+
# With Cygwin functions such as fdopen and fileno are not defined
# when strict ansi is enabled. strict ansi gets enabled with --std=c++11
# though. So we hard undefine it here. Not sure if that has any bad side effects
diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets
index 54cacb741b4f35a0033d8de0e57ded9d4dab0a00..3cb52a04cd3093faf9a495c19de5e22652bd79f4 100644
--- a/lib/kokkos/Makefile.targets
+++ b/lib/kokkos/Makefile.targets
@@ -53,11 +53,20 @@ Kokkos_Qthreads_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Qthreads/K
endif
ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
-Kokkos_OpenMPexec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMPexec.cpp
- $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMPexec.cpp
+Kokkos_OpenMP_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
+ $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
Kokkos_OpenMP_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
endif
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+Kokkos_OpenMPTarget_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
+ $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
+Kokkos_OpenMPTargetSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
+ $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
+#Kokkos_OpenMPTarget_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp
+# $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp
+endif
+
Kokkos_HBWSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HBWSpace.cpp
diff --git a/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp b/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..9c08a088b0e108f78728fcc00742baaab441d4e2 100644
--- a/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp
+++ b/lib/kokkos/algorithms/src/KokkosAlgorithms_dummy.cpp
@@ -0,0 +1 @@
+void KOKKOS_ALGORITHMS_SRC_DUMMY_PREVENT_LINK_ERROR() {}
diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp
index bd73582362eed46161ee0ac0cf36fec4d5178129..42c115b7a5cec83616bff6a6e513d4e2aafd8a3a 100644
--- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp
+++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp
@@ -674,7 +674,7 @@ namespace Kokkos {
const double V = 2.0*drand() - 1.0;
S = U*U+V*V;
}
- return U*sqrt(-2.0*log(S)/S);
+ return U*std::sqrt(-2.0*log(S)/S);
}
KOKKOS_INLINE_FUNCTION
@@ -917,7 +917,7 @@ namespace Kokkos {
const double V = 2.0*drand() - 1.0;
S = U*U+V*V;
}
- return U*sqrt(-2.0*log(S)/S);
+ return U*std::sqrt(-2.0*log(S)/S);
}
KOKKOS_INLINE_FUNCTION
@@ -1171,7 +1171,7 @@ namespace Kokkos {
const double V = 2.0*drand() - 1.0;
S = U*U+V*V;
}
- return U*sqrt(-2.0*log(S)/S);
+ return U*std::sqrt(-2.0*log(S)/S);
}
KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile
index 3027c6a94b9826ba9da11648539dc5c83bebaa77..b74192ef18d0c132e7b734bcb27796304744ed66 100644
--- a/lib/kokkos/algorithms/unit_tests/Makefile
+++ b/lib/kokkos/algorithms/unit_tests/Makefile
@@ -8,7 +8,7 @@ default: build_all
echo "End Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
- CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+ CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
else
CXX = g++
endif
@@ -21,8 +21,8 @@ include $(KOKKOS_PATH)/Makefile.kokkos
KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/algorithms/unit_tests
-TEST_TARGETS =
-TARGETS =
+TEST_TARGETS =
+TARGETS =
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
OBJ_CUDA = TestCuda.o UnitTestMain.o gtest-all.o
@@ -49,16 +49,16 @@ ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
endif
KokkosAlgorithms_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_Cuda
+ $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Cuda
KokkosAlgorithms_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_Threads
+ $(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Threads
KokkosAlgorithms_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_OpenMP
+ $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_OpenMP
KokkosAlgorithms_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) -o KokkosAlgorithms_UnitTest_Serial
+ $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Serial
test-cuda: KokkosAlgorithms_UnitTest_Cuda
./KokkosAlgorithms_UnitTest_Cuda
@@ -76,7 +76,7 @@ build_all: $(TARGETS)
test: $(TEST_TARGETS)
-clean: kokkos-clean
+clean: kokkos-clean
rm -f *.o $(TARGETS)
# Compilation rules
@@ -84,6 +84,5 @@ clean: kokkos-clean
%.o:%.cpp $(KOKKOS_CPP_DEPENDS)
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
-
diff --git a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp
index ba3938f497d9b95f3e29652351ddb0b1a6336992..710eeb8ada08065dc4f1af33c3f1ee616ceda241 100644
--- a/lib/kokkos/algorithms/unit_tests/TestCuda.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestCuda.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,12 +36,15 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <stdint.h>
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include <cstdint>
#include <iostream>
#include <iomanip>
@@ -49,8 +52,6 @@
#include <Kokkos_Core.hpp>
-#ifdef KOKKOS_ENABLE_CUDA
-
#include <TestRandom.hpp>
#include <TestSort.hpp>
@@ -105,6 +106,7 @@ CUDA_SORT_UNSIGNED(171)
#undef CUDA_RANDOM_XORSHIFT1024
#undef CUDA_SORT_UNSIGNED
}
-
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTCUDA_PREVENT_LINK_ERROR() {}
#endif /* #ifdef KOKKOS_ENABLE_CUDA */
diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp
index f4d582d0bb849a10826846884f0136360f350bc0..1e7ee68549a2aa439d3c86935409bc3ba6528eba 100644
--- a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,13 +36,16 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <gtest/gtest.h>
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_OPENMP
+
+#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
//----------------------------------------------------------------------------
@@ -52,7 +55,6 @@
namespace Test {
-#ifdef KOKKOS_ENABLE_OPENMP
class openmp : public ::testing::Test {
protected:
static void SetUpTestCase()
@@ -97,6 +99,8 @@ OPENMP_SORT_UNSIGNED(171)
#undef OPENMP_RANDOM_XORSHIFT64
#undef OPENMP_RANDOM_XORSHIFT1024
#undef OPENMP_SORT_UNSIGNED
-#endif
} // namespace test
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTOPENMP_PREVENT_LINK_ERROR() {}
+#endif
diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp
index c906b9f2cdc69735a225698c2bb5dc0e152160cb..9cf02f74b4980ee2845e6c055392099f883d3b5b 100644
--- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp
@@ -295,7 +295,7 @@ struct test_random_scalar {
parallel_reduce (num_draws/1024, functor_type (pool, density_1d, density_3d), result);
//printf("Result: %lf %lf %lf\n",result.mean/num_draws/3,result.variance/num_draws/3,result.covariance/num_draws/2);
- double tolerance = 1.6*sqrt(1.0/num_draws);
+ double tolerance = 1.6*std::sqrt(1.0/num_draws);
double mean_expect = 0.5*Kokkos::rand<rnd_type,Scalar>::max();
double variance_expect = 1.0/3.0*mean_expect*mean_expect;
double mean_eps = mean_expect/(result.mean/num_draws/3)-1.0;
@@ -321,7 +321,7 @@ struct test_random_scalar {
typedef test_histogram1d_functor<typename RandomGenerator::device_type> functor_type;
parallel_reduce (HIST_DIM1D, functor_type (density_1d, num_draws), result);
- double tolerance = 6*sqrt(1.0/HIST_DIM1D);
+ double tolerance = 6*std::sqrt(1.0/HIST_DIM1D);
double mean_expect = 1.0*num_draws*3/HIST_DIM1D;
double variance_expect = 1.0*num_draws*3/HIST_DIM1D*(1.0-1.0/HIST_DIM1D);
double covariance_expect = -1.0*num_draws*3/HIST_DIM1D/HIST_DIM1D;
@@ -354,7 +354,7 @@ struct test_random_scalar {
typedef test_histogram3d_functor<typename RandomGenerator::device_type> functor_type;
parallel_reduce (HIST_DIM1D, functor_type (density_3d, num_draws), result);
- double tolerance = 6*sqrt(1.0/HIST_DIM1D);
+ double tolerance = 6*std::sqrt(1.0/HIST_DIM1D);
double mean_expect = 1.0*num_draws/HIST_DIM1D;
double variance_expect = 1.0*num_draws/HIST_DIM1D*(1.0-1.0/HIST_DIM1D);
double covariance_expect = -1.0*num_draws/HIST_DIM1D/HIST_DIM1D;
diff --git a/lib/kokkos/algorithms/unit_tests/TestSerial.cpp b/lib/kokkos/algorithms/unit_tests/TestSerial.cpp
index 6ac80cf73add7fa4ac15f1b4f51318594b09c905..a1df93e07b51482408c861919968953674de4c2e 100644
--- a/lib/kokkos/algorithms/unit_tests/TestSerial.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestSerial.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,14 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_SERIAL
+
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
@@ -55,7 +58,6 @@
namespace Test {
-#ifdef KOKKOS_ENABLE_SERIAL
class serial : public ::testing::Test {
protected:
static void SetUpTestCase()
@@ -93,7 +95,9 @@ SERIAL_SORT_UNSIGNED(171)
#undef SERIAL_RANDOM_XORSHIFT1024
#undef SERIAL_SORT_UNSIGNED
-#endif // KOKKOS_ENABLE_SERIAL
} // namespace Test
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTSERIAL_PREVENT_LINK_ERROR() {}
+#endif // KOKKOS_ENABLE_SERIAL
diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
index 61ffa6f43a39ecbb1640a71de5afb9be33cd10dd..04be98f1cc4a61600c29a6891965e6553a4f6ab5 100644
--- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp
+++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,12 +35,12 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
-#ifndef TESTSORT_HPP_
-#define TESTSORT_HPP_
+#ifndef KOKKOS_ALGORITHMS_UNITTESTS_TESTSORT_HPP
+#define KOKKOS_ALGORITHMS_UNITTESTS_TESTSORT_HPP
#include <gtest/gtest.h>
#include<Kokkos_Core.hpp>
@@ -212,7 +212,12 @@ void test_dynamic_view_sort(unsigned int n )
const size_t upper_bound = 2 * n ;
typename KeyDynamicViewType::memory_pool
- pool( memory_space() , 2 * n * sizeof(KeyType) );
+ pool( memory_space()
+ , n * sizeof(KeyType) * 1.2
+ , 500 /* min block size in bytes */
+ , 30000 /* max block size in bytes */
+ , 1000000 /* min superblock size in bytes */
+ );
KeyDynamicViewType keys("Keys",pool,upper_bound);
@@ -272,4 +277,4 @@ void test_sort(unsigned int N)
}
}
-#endif /* TESTSORT_HPP_ */
+#endif /* KOKKOS_ALGORITHMS_UNITTESTS_TESTSORT_HPP */
diff --git a/lib/kokkos/algorithms/unit_tests/TestThreads.cpp b/lib/kokkos/algorithms/unit_tests/TestThreads.cpp
index 36d438b6433f4a11b8bc2bbf5f19ce822cd4bf9f..08749779ff56a692cebad20fcf94815c5ff7b732 100644
--- a/lib/kokkos/algorithms/unit_tests/TestThreads.cpp
+++ b/lib/kokkos/algorithms/unit_tests/TestThreads.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,14 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_THREADS
+
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
@@ -55,7 +58,6 @@
namespace Test {
-#ifdef KOKKOS_ENABLE_PTHREAD
class threads : public ::testing::Test {
protected:
static void SetUpTestCase()
@@ -107,7 +109,9 @@ THREADS_SORT_UNSIGNED(171)
#undef THREADS_RANDOM_XORSHIFT1024
#undef THREADS_SORT_UNSIGNED
-#endif
} // namespace Test
+#else
+void KOKKOS_ALGORITHMS_UNITTESTS_TESTTHREADS_PREVENT_LINK_ERROR() {}
+#endif
diff --git a/lib/kokkos/benchmarks/bytes_and_flops/Makefile b/lib/kokkos/benchmarks/bytes_and_flops/Makefile
index 6a1917a523170bb392c6e81855e60489085bf113..5ddf78f28eca91f1bbbb0869d8e8b691411ed20d 100644
--- a/lib/kokkos/benchmarks/bytes_and_flops/Makefile
+++ b/lib/kokkos/benchmarks/bytes_and_flops/Makefile
@@ -7,7 +7,7 @@ default: build
echo "Start Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-CXX = ${KOKKOS_PATH}/config/nvcc_wrapper
+CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
EXE = bytes_and_flops.cuda
KOKKOS_DEVICES = "Cuda,OpenMP"
KOKKOS_ARCH = "SNB,Kepler35"
@@ -22,7 +22,7 @@ CXXFLAGS = -O3 -g
DEPFLAGS = -M
LINK = ${CXX}
-LINKFLAGS =
+LINKFLAGS =
OBJ = $(SRC:.cpp=.o)
LIB =
@@ -34,7 +34,7 @@ build: $(EXE)
$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
-clean: kokkos-clean
+clean: kokkos-clean
rm -f *.o *.cuda *.host
# Compilation rules
diff --git a/lib/kokkos/benchmarks/gather/Makefile b/lib/kokkos/benchmarks/gather/Makefile
index fd1feab6fa8c22d13c726dad7312e769bbdffc37..0ea9fb1dd27b47d0d35d578f9ff1fa862e20a8c6 100644
--- a/lib/kokkos/benchmarks/gather/Makefile
+++ b/lib/kokkos/benchmarks/gather/Makefile
@@ -7,7 +7,7 @@ default: build
echo "Start Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
-CXX = ${KOKKOS_PATH}/config/nvcc_wrapper
+CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
EXE = gather.cuda
KOKKOS_DEVICES = "Cuda,OpenMP"
KOKKOS_ARCH = "SNB,Kepler35"
@@ -22,7 +22,7 @@ CXXFLAGS = -O3 -g
DEPFLAGS = -M
LINK = ${CXX}
-LINKFLAGS =
+LINKFLAGS =
OBJ = $(SRC:.cpp=.o)
LIB =
@@ -35,10 +35,10 @@ build: $(EXE)
$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
-clean: kokkos-clean
+clean: kokkos-clean
rm -f *.o *.cuda *.host
# Compilation rules
-%.o:%.cpp $(KOKKOS_CPP_DEPENDS) gather_unroll.hpp gather.hpp
+%.o:%.cpp $(KOKKOS_CPP_DEPENDS) gather_unroll.hpp gather.hpp
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
diff --git a/lib/kokkos/cmake/KokkosConfig.cmake.in b/lib/kokkos/cmake/KokkosConfig.cmake.in
new file mode 100644
index 0000000000000000000000000000000000000000..fc099a494ce25af9068e113a688904e06458fcbe
--- /dev/null
+++ b/lib/kokkos/cmake/KokkosConfig.cmake.in
@@ -0,0 +1,18 @@
+# - Config file for the Kokkos package
+# It defines the following variables
+# Kokkos_INCLUDE_DIRS - include directories for Kokkos
+# Kokkos_LIBRARIES - libraries to link against
+
+# Compute paths
+GET_FILENAME_COMPONENT(Kokkos_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" PATH)
+SET(Kokkos_INCLUDE_DIRS "@CONF_INCLUDE_DIRS@")
+
+# Our library dependencies (contains definitions for IMPORTED targets)
+IF(NOT TARGET kokkos AND NOT Kokkos_BINARY_DIR)
+ INCLUDE("${Kokkos_CMAKE_DIR}/KokkosTargets.cmake")
+ENDIF()
+
+# These are IMPORTED targets created by KokkosTargets.cmake
+SET(Kokkos_LIBRARY_DIRS @INSTALL_LIB_DIR@)
+SET(Kokkos_LIBRARIES @Kokkos_LIBRARIES_NAMES@)
+SET(Kokkos_TPL_LIBRARIES @KOKKOS_LIBS@)
diff --git a/lib/kokkos/cmake/Modules/FindHWLOC.cmake b/lib/kokkos/cmake/Modules/FindHWLOC.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..273dcb5c8aac9dc7f442844ff48d0827488afe0c
--- /dev/null
+++ b/lib/kokkos/cmake/Modules/FindHWLOC.cmake
@@ -0,0 +1,20 @@
+#.rst:
+# FindHWLOC
+# ----------
+#
+# Try to find HWLOC.
+#
+# The following variables are defined:
+#
+# HWLOC_FOUND - System has HWLOC
+# HWLOC_INCLUDE_DIR - HWLOC include directory
+# HWLOC_LIBRARIES - Libraries needed to use HWLOC
+
+find_path(HWLOC_INCLUDE_DIR hwloc.h)
+find_library(HWLOC_LIBRARIES hwloc)
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(HWLOC DEFAULT_MSG
+ HWLOC_INCLUDE_DIR HWLOC_LIBRARIES)
+
+mark_as_advanced(HWLOC_INCLUDE_DIR HWLOC_LIBRARIES)
diff --git a/lib/kokkos/cmake/Modules/FindMemkind.cmake b/lib/kokkos/cmake/Modules/FindMemkind.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..245fb44c19a2ff71a389c5f139cb3f6ac38f924e
--- /dev/null
+++ b/lib/kokkos/cmake/Modules/FindMemkind.cmake
@@ -0,0 +1,20 @@
+#.rst:
+# FindMemkind
+# ----------
+#
+# Try to find Memkind.
+#
+# The following variables are defined:
+#
+# MEMKIND_FOUND - System has Memkind
+# MEMKIND_INCLUDE_DIR - Memkind include directory
+# MEMKIND_LIBRARIES - Libraries needed to use Memkind
+
+find_path(MEMKIND_INCLUDE_DIR memkind.h)
+find_library(MEMKIND_LIBRARIES memkind)
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(Memkind DEFAULT_MSG
+ MEMKIND_INCLUDE_DIR MEMKIND_LIBRARIES)
+
+mark_as_advanced(MEMKIND_INCLUDE_DIR MEMKIND_LIBRARIES)
diff --git a/lib/kokkos/cmake/Modules/FindQthreads.cmake b/lib/kokkos/cmake/Modules/FindQthreads.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..a254b0e996d23e01897f5f186a316c285f64e9ee
--- /dev/null
+++ b/lib/kokkos/cmake/Modules/FindQthreads.cmake
@@ -0,0 +1,20 @@
+#.rst:
+# FindQthreads
+# ----------
+#
+# Try to find Qthreads.
+#
+# The following variables are defined:
+#
+# QTHREADS_FOUND - System has Qthreads
+# QTHREADS_INCLUDE_DIR - Qthreads include directory
+# QTHREADS_LIBRARIES - Libraries needed to use Qthreads
+
+find_path(QTHREADS_INCLUDE_DIR qthread.h)
+find_library(QTHREADS_LIBRARIES qthread)
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(Qthreads DEFAULT_MSG
+ QTHREADS_INCLUDE_DIR QTHREADS_LIBRARIES)
+
+mark_as_advanced(QTHREADS_INCLUDE_DIR QTHREADS_LIBRARIES)
diff --git a/lib/kokkos/cmake/kokkos.cmake b/lib/kokkos/cmake/kokkos.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..235b7eaba47f295aaa712cdd07bc8318a3731dbf
--- /dev/null
+++ b/lib/kokkos/cmake/kokkos.cmake
@@ -0,0 +1,1198 @@
+
+
+# Set which Kokkos backend to use.
+set(KOKKOS_ENABLE_CUDA OFF CACHE BOOL "Use Kokkos CUDA backend")
+set(KOKKOS_ENABLE_OPENMP ON CACHE BOOL "Use Kokkos OpenMP backend")
+set(KOKKOS_ENABLE_PTHREAD OFF CACHE BOOL "Use Kokkos Pthreads backend")
+set(KOKKOS_ENABLE_QTHREADS OFF CACHE BOOL "Use Kokkos Qthreads backend")
+set(KOKKOS_ENABLE_SERIAL ON CACHE BOOL "Use Kokkos Serial backend")
+
+# List of possible host architectures.
+list(APPEND KOKKOS_HOST_ARCH_LIST
+ None # No architecture optimization
+ AMDAVX # AMD chip
+ ARMv80 # ARMv8.0 Compatible CPU
+ ARMv81 # ARMv8.1 Compatible CPU
+ ARMv8-ThunderX # ARMv8 Cavium ThunderX CPU
+ SNB # Intel Sandy/Ivy Bridge CPUs
+ HSW # Intel Haswell CPUs
+ BDW # Intel Broadwell Xeon E-class CPUs
+ SKX # Intel Sky Lake Xeon E-class HPC CPUs (AVX512)
+ KNC # Intel Knights Corner Xeon Phi
+ KNL # Intel Knights Landing Xeon Phi
+ BGQ # IBM Blue Gene Q
+ Power7 # IBM POWER7 CPUs
+ Power8 # IBM POWER8 CPUs
+ Power9 # IBM POWER9 CPUs
+ )
+
+# Setting this variable to a value other than "None" can improve host
+# performance by turning on architecture specific code.
+set(KOKKOS_HOST_ARCH "None" CACHE STRING "Optimize for specific host architecture.")
+set_property(CACHE KOKKOS_HOST_ARCH PROPERTY STRINGS ${KOKKOS_HOST_ARCH_LIST})
+
+# List of possible GPU architectures.
+list(APPEND KOKKOS_GPU_ARCH_LIST
+ None # No architecture optimization
+ Kepler # NVIDIA Kepler default (generation CC 3.5)
+ Kepler30 # NVIDIA Kepler generation CC 3.0
+ Kepler32 # NVIDIA Kepler generation CC 3.2
+ Kepler35 # NVIDIA Kepler generation CC 3.5
+ Kepler37 # NVIDIA Kepler generation CC 3.7
+ Maxwell # NVIDIA Maxwell default (generation CC 5.0)
+ Maxwell50 # NVIDIA Maxwell generation CC 5.0
+ Maxwell52 # NVIDIA Maxwell generation CC 5.2
+ Maxwell53 # NVIDIA Maxwell generation CC 5.3
+ Pascal60 # NVIDIA Pascal generation CC 6.0
+ Pascal61 # NVIDIA Pascal generation CC 6.1
+ )
+
+# Setting this variable to a value other than "None" can improve GPU
+# performance by turning on architecture specific code.
+set(KOKKOS_GPU_ARCH "None" CACHE STRING "Optimize for specific GPU architecture.")
+set_property(CACHE KOKKOS_GPU_ARCH PROPERTY STRINGS ${KOKKOS_GPU_ARCH_LIST})
+
+set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos. ON = kokkoscore, kokkoscontainers, and kokkosalgorithms.")
+
+# Enable hwloc library.
+set(KOKKOS_ENABLE_HWLOC OFF CACHE BOOL "Enable hwloc for better process placement.")
+set(KOKKOS_HWLOC_DIR "" CACHE PATH "Location of hwloc library.")
+
+# Enable memkind library.
+set(KOKKOS_ENABLE_MEMKIND OFF CACHE BOOL "Enable memkind.")
+set(KOKKOS_MEMKIND_DIR "" CACHE PATH "Location of memkind library.")
+
+set(KOKKOS_ENABLE_LIBRT OFF CACHE BOOL "Enable librt for more precise timer.")
+
+# Enable debugging.
+set(KOKKOS_DEBUG OFF CACHE BOOL "Enable debugging in Kokkos.")
+
+# Enable profiling.
+set(KOKKOS_ENABLE_PROFILING ON CACHE BOOL "Enable profiling.")
+
+# Enable aggressive vectorization.
+set(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION OFF CACHE BOOL "Enable aggressive vectorization.")
+
+# Qthreads options.
+set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.")
+
+# CUDA options.
+set(KOKKOS_CUDA_DIR "" CACHE PATH "Location of CUDA library. Defaults to where nvcc installed.")
+set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC OFF CACHE BOOL "Enable CUDA LDG.")
+set(KOKKOS_ENABLE_CUDA_UVM OFF CACHE BOOL "Enable CUDA unified virtual memory.")
+set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE OFF CACHE BOOL "Enable relocatable device code for CUDA.")
+set(KOKKOS_ENABLE_CUDA_LAMBDA ON CACHE BOOL "Enable lambdas for CUDA.")
+
+################################### FUNCTIONS ##################################
+
+# Sets the following compiler variables that are analogous to the CMAKE_*
+# versions. We add the ability to detect NVCC (really nvcc_wrapper).
+# KOKKOS_CXX_COMPILER
+# KOKKOS_CXX_COMPILER_ID
+# KOKKOS_CXX_COMPILER_VERSION
+#
+# Also verifies the compiler version meets the minimum required by Kokkos.
+function(set_kokkos_cxx_compiler)
+ # Since CMake doesn't recognize the nvcc compiler until 3.8, we use our own
+ # version of the CMake variables and detect nvcc ourselves. Initially set to
+ # the CMake variable values.
+ set(INTERNAL_CXX_COMPILER ${CMAKE_CXX_COMPILER})
+ set(INTERNAL_CXX_COMPILER_ID ${CMAKE_CXX_COMPILER_ID})
+ set(INTERNAL_CXX_COMPILER_VERSION ${CMAKE_CXX_COMPILER_VERSION})
+
+ # Check if the compiler is nvcc (which really means nvcc_wrapper).
+ execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
+ COMMAND grep nvcc
+ COMMAND wc -l
+ OUTPUT_VARIABLE INTERNAL_HAVE_COMPILER_NVCC
+ OUTPUT_STRIP_TRAILING_WHITESPACE)
+
+ string(REGEX REPLACE "^ +" ""
+ INTERNAL_HAVE_COMPILER_NVCC ${INTERNAL_HAVE_COMPILER_NVCC})
+
+ if(INTERNAL_HAVE_COMPILER_NVCC)
+ # Set the compiler id to nvcc. We use the value used by CMake 3.8.
+ set(INTERNAL_CXX_COMPILER_ID NVIDIA)
+
+ # Set nvcc's compiler version.
+ execute_process(COMMAND ${INTERNAL_CXX_COMPILER} --version
+ COMMAND grep release
+ OUTPUT_VARIABLE INTERNAL_CXX_COMPILER_VERSION
+ OUTPUT_STRIP_TRAILING_WHITESPACE)
+
+ string(REGEX MATCH "[0-9]+\.[0-9]+\.[0-9]+$"
+ INTERNAL_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION})
+ endif()
+
+ # Enforce the minimum compilers supported by Kokkos.
+ set(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos. Required compiler versions:")
+ set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang 3.5.2 or higher")
+ set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n GCC 4.7.2 or higher")
+ set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Intel 14.0.4 or higher")
+ set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n NVCC 7.0.28 or higher")
+ set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n PGI 17.1 or higher\n")
+
+ if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
+ if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 3.5.2)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+ endif()
+ elseif(INTERNAL_CXX_COMPILER_ID STREQUAL GNU)
+ if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.7.2)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+ endif()
+ elseif(INTERNAL_CXX_COMPILER_ID STREQUAL Intel)
+ if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 14.0.4)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+ endif()
+ elseif(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+ if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 7.0.28)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+ endif()
+ elseif(INTERNAL_CXX_COMPILER_ID STREQUAL PGI)
+ if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 17.1)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+ endif()
+ endif()
+
+ # Enforce that extensions are turned off for nvcc_wrapper.
+ if(INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+ if(NOT DEFINED CMAKE_CXX_EXTENSIONS OR CMAKE_CXX_EXTENSIONS STREQUAL ON)
+ message(FATAL_ERROR "NVCC doesn't support C++ extensions. Set CMAKE_CXX_EXTENSIONS to OFF in your CMakeLists.txt.")
+ endif()
+ endif()
+
+ if(KOKKOS_ENABLE_CUDA)
+ # Enforce that the compiler can compile CUDA code.
+ if(INTERNAL_CXX_COMPILER_ID STREQUAL Clang)
+ if(INTERNAL_CXX_COMPILER_VERSION VERSION_LESS 4.0.0)
+ message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.")
+ endif()
+ elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA)
+ message(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang.")
+ endif()
+ endif()
+
+ set(KOKKOS_CXX_COMPILER ${INTERNAL_CXX_COMPILER} PARENT_SCOPE)
+ set(KOKKOS_CXX_COMPILER_ID ${INTERNAL_CXX_COMPILER_ID} PARENT_SCOPE)
+ set(KOKKOS_CXX_COMPILER_VERSION ${INTERNAL_CXX_COMPILER_VERSION} PARENT_SCOPE)
+endfunction()
+
+# Transitively enforces that the appropriate CXX standard compile flags (C++11
+# or above) are added to targets that use the Kokkos library. Compile features
+# are used if possible. Otherwise, the appropriate flags are added to
+# KOKKOS_CXX_FLAGS. Values set by the user to CMAKE_CXX_STANDARD and
+# CMAKE_CXX_EXTENSIONS are honored.
+function(set_kokkos_compiler_standard)
+ # The following table lists the versions of CMake that supports CXX_STANDARD
+ # and the CXX compile features for different compilers. The versions are
+ # based on CMake documentation, looking at CMake code, and verifying by
+ # testing with specific CMake versions.
+ #
+ # COMPILER CXX_STANDARD Compile Features
+ # ---------------------------------------------------------------
+ # Clang 3.1 3.1
+ # GNU 3.1 3.2
+ # AppleClang 3.2 3.2
+ # Intel 3.6 3.6
+ # Cray No No
+ # PGI No No
+ # XL No No
+ #
+ # For compiling CUDA code using nvcc_wrapper, we will use the host compiler's
+ # flags for turning on C++11. Since for compiler ID and versioning purposes
+ # CMake recognizes the host compiler when calling nvcc_wrapper, this just
+ # works. Both NVCC and nvcc_wrapper only recognize '-std=c++11' which means
+ # that we can only use host compilers for CUDA builds that use those flags.
+ # It also means that extensions (gnu++11) can't be turned on for CUDA builds.
+
+ # Check if we can use compile features.
+ if(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+ if(CMAKE_CXX_COMPILER_ID STREQUAL Clang)
+ if(NOT CMAKE_VERSION VERSION_LESS 3.1)
+ set(INTERNAL_USE_COMPILE_FEATURES ON)
+ endif()
+ elseif(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang OR CMAKE_CXX_COMPILER_ID STREQUAL GNU)
+ if(NOT CMAKE_VERSION VERSION_LESS 3.2)
+ set(INTERNAL_USE_COMPILE_FEATURES ON)
+ endif()
+ elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
+ if(NOT CMAKE_VERSION VERSION_LESS 3.6)
+ set(INTERNAL_USE_COMPILE_FEATURES ON)
+ endif()
+ endif()
+ endif()
+
+ if(INTERNAL_USE_COMPILE_FEATURES)
+ # Use the compile features aspect of CMake to transitively cause C++ flags
+ # to populate to user code.
+
+ # I'm using a hack by requiring features that I know force the lowest version
+ # of the compilers we want to support. Clang 3.3 and later support all of
+ # the C++11 standard. With CMake 3.8 and higher, we could switch to using
+ # cxx_std_11.
+ set(KOKKOS_CXX11_FEATURES
+ cxx_nonstatic_member_init # Forces GCC 4.7 or later and Intel 14.0 or later.
+ PARENT_SCOPE
+ )
+ else()
+ # CXX compile features are not yet implemented for this combination of
+ # compiler and version of CMake.
+
+ if(CMAKE_CXX_COMPILER_ID STREQUAL AppleClang)
+ # Versions of CMAKE before 3.2 don't support CXX_STANDARD or C++ compile
+ # features for the AppleClang compiler. Set compiler flags transitively
+ # here such that they trickle down to a call to target_compile_options().
+
+ # The following two blocks of code were copied from
+ # /Modules/Compiler/AppleClang-CXX.cmake from CMake 3.7.2 and then
+ # modified.
+ if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 4.0)
+ set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
+ set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=gnu++11")
+ endif()
+
+ if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.1)
+ set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++14")
+ set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++14")
+ elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.1)
+ # AppleClang 5.0 knows this flag, but does not set a __cplusplus macro
+ # greater than 201103L.
+ set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++1y")
+ set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=gnu++1y")
+ endif()
+ elseif(CMAKE_CXX_COMPILER_ID STREQUAL Intel)
+ # Versions of CMAKE before 3.6 don't support CXX_STANDARD or C++ compile
+ # features for the Intel compiler. Set compiler flags transitively here
+ # such that they trickle down to a call to target_compile_options().
+
+ # The following three blocks of code were copied from
+ # /Modules/Compiler/Intel-CXX.cmake from CMake 3.7.2 and then modified.
+ if("x${CMAKE_CXX_SIMULATE_ID}" STREQUAL "xMSVC")
+ set(_std -Qstd)
+ set(_ext c++)
+ else()
+ set(_std -std)
+ set(_ext gnu++)
+ endif()
+
+ if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.2)
+ set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++14")
+ # TODO: There is no gnu++14 value supported; figure out what to do.
+ set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++14")
+ elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 15.0.0)
+ set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "${_std}=c++1y")
+ # TODO: There is no gnu++14 value supported; figure out what to do.
+ set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "${_std}=c++1y")
+ endif()
+
+ if(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 13.0)
+ set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++11")
+ set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}11")
+ elseif(NOT CMAKE_CXX_COMPILER_VERSION VERSION_LESS 12.1)
+ set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "${_std}=c++0x")
+ set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "${_std}=${_ext}0x")
+ endif()
+ elseif(CMAKE_CXX_COMPILER_ID STREQUAL Cray)
+ # CMAKE doesn't support CXX_STANDARD or C++ compile features for the Cray
+ # compiler. Set compiler options transitively here such that they trickle
+ # down to a call to target_compile_options().
+ set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-hstd=c++11")
+ set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-hstd=c++11")
+ set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-hstd=c++11")
+ set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-hstd=c++11")
+ elseif(CMAKE_CXX_COMPILER_ID STREQUAL PGI)
+ # CMAKE doesn't support CXX_STANDARD or C++ compile features for the PGI
+ # compiler. Set compiler options transitively here such that they trickle
+ # down to a call to target_compile_options().
+ set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "--c++11")
+ set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "--c++11")
+ set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "--c++11")
+ set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "--c++11")
+ elseif(CMAKE_CXX_COMPILER_ID STREQUAL XL)
+ # CMAKE doesn't support CXX_STANDARD or C++ compile features for the XL
+ # compiler. Set compiler options transitively here such that they trickle
+ # down to a call to target_compile_options().
+ set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION "-std=c++11")
+ set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION "-std=c++11")
+ set(INTERNAL_CXX14_STANDARD_COMPILE_OPTION "-std=c++11")
+ set(INTERNAL_CXX14_EXTENSION_COMPILE_OPTION "-std=c++11")
+ else()
+ # Assume GNU. CMAKE_CXX_STANDARD is handled correctly by CMake 3.1 and
+ # above for this compiler. If the user explicitly requests a C++
+ # standard, CMake takes care of it. If not, transitively require C++11.
+ if(NOT CMAKE_CXX_STANDARD)
+ set(INTERNAL_CXX11_STANDARD_COMPILE_OPTION ${CMAKE_CXX11_STANDARD_COMPILE_OPTION})
+ set(INTERNAL_CXX11_EXTENSION_COMPILE_OPTION ${CMAKE_CXX11_EXTENSION_COMPILE_OPTION})
+ endif()
+ endif()
+
+ # Set the C++ standard info for Kokkos respecting user set values for
+ # CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS.
+ if(CMAKE_CXX_STANDARD EQUAL 14)
+ if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
+ set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_STANDARD_COMPILE_OPTION})
+ else()
+ set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX14_EXTENSION_COMPILE_OPTION})
+ endif()
+ elseif(CMAKE_CXX_STANDARD EQUAL 11)
+ if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
+ set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
+ else()
+ set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
+ endif()
+ else()
+ # The user didn't explicitly request a standard, transitively require
+ # C++11 respecting CMAKE_CXX_EXTENSIONS.
+ if(DEFINED CMAKE_CXX_EXTENSIONS AND CMAKE_CXX_EXTENSIONS STREQUAL OFF)
+ set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_STANDARD_COMPILE_OPTION})
+ else()
+ set(INTERNAL_CXX_FLAGS ${INTERNAL_CXX11_EXTENSION_COMPILE_OPTION})
+ endif()
+ endif()
+
+ set(KOKKOS_CXX_FLAGS ${INTERNAL_CXX_FLAGS} PARENT_SCOPE)
+ endif()
+endfunction()
+
+########################## COMPILER AND FEATURE CHECKS #########################
+
+# TODO: We are assuming that nvcc_wrapper is using g++ as the host compiler.
+# Should we allow the user the option to change this? The host compiler
+# for nvcc_wrapper can be set via the NVCC_WRAPPER_DEFAULT_COMPILER
+# environment variable or by passing a different host compiler with the
+# -ccbin flag.
+
+# TODO: Fully add CUDA support for Clang.
+set_kokkos_cxx_compiler()
+
+set_kokkos_compiler_standard()
+
+######################### INITIALIZE INTERNAL VARIABLES ########################
+
+# Add Kokkos' modules to CMake's module path.
+set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${Kokkos_SOURCE_DIR}/cmake/Modules/")
+
+# Start with all global variables set to false. This guarantees correct
+# results with changes and multiple configures.
+set(KOKKOS_HAVE_CUDA OFF CACHE INTERNAL "")
+set(KOKKOS_USE_CUDA_UVM OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_CUDA_RDC OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_CUDA_LAMBDA OFF CACHE INTERNAL "")
+set(KOKKOS_CUDA_CLANG_WORKAROUND OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_OPENMP OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_PTHREAD OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_QTHREADS OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_SERIAL OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_HWLOC OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_HBWSPACE OFF CACHE INTERNAL "")
+set(KOKKOS_HAVE_DEBUG OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_ISA_X86_64 OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_ISA_KNC OFF CACHE INTERNAL "")
+set(KOKKOS_ENABLE_ISA_POWERPCLE OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_ARMV80 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_ARMV81 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_ARMV8_THUNDERX OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX2 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX512MIC OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_AVX512XEON OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KNC OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_POWER8 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_POWER9 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER30 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER32 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER35 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_KEPLER37 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL50 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL52 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_MAXWELL53 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_PASCAL OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_PASCAL60 OFF CACHE INTERNAL "")
+set(KOKKOS_ARCH_PASCAL61 OFF CACHE INTERNAL "")
+
+############################## SET BACKEND OPTIONS #############################
+
+# Make sure at least one backend is selected.
+if(NOT KOKKOS_ENABLE_CUDA AND NOT KOKKOS_ENABLE_OPENMP AND NOT KOKKOS_ENABLE_PTHREAD AND NOT KOKKOS_ENABLE_QTHREADS AND NOT KOKKOS_ENABLE_SERIAL)
+ message(FATAL_ERROR "Must set one of KOKKOS_ENABLE_CUDA, KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, KOKKOS_ENABLE_QTHREADS, or KOKKOS_ENABLE_SERIAL")
+endif()
+
+# Only one of OpenMP, Pthreads, and Qthreads can be set.
+set(KOKKOS_MESSAGE_TEXT "Only one of KOKKOS_ENABLE_OPENMP, KOKKOS_ENABLE_PTHREAD, and KOKKOS_ENABLE_QTHREADS can be selected")
+if(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_PTHREAD)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+elseif(KOKKOS_ENABLE_OPENMP AND KOKKOS_ENABLE_QTHREADS)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+elseif(KOKKOS_ENABLE_PTHREAD AND KOKKOS_ENABLE_QTHREADS)
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+endif()
+
+# Get source files.
+file(GLOB KOKKOS_CORE_SRCS core/src/impl/*.cpp)
+file(GLOB KOKKOS_CONTAINERS_SRCS containers/src/impl/*.cpp)
+
+# Set options if using CUDA backend.
+if(KOKKOS_ENABLE_CUDA)
+ if(KOKKOS_CUDA_DIR)
+ set(CUDA_TOOLKIT_ROOT_DIR ${KOKKOS_CUDA_DIR})
+ endif()
+
+ find_package(CUDA)
+
+ if(NOT CUDA_FOUND)
+ if(KOKKOS_CUDA_DIR)
+ message(FATAL_ERROR "Couldn't find CUDA in default locations, and KOKKOS_CUDA_DIR points to an invalid installation.")
+ else()
+ message(FATAL_ERROR "Couldn't find CUDA in default locations. Set KOKKOS_CUDA_DIR.")
+ endif()
+ endif()
+
+ list(APPEND KOKKOS_INCLUDE_DIRS ${CUDA_INCLUDE_DIRS})
+ list(APPEND KOKKOS_LD_FLAGS -L${CUDA_TOOLKIT_ROOT_DIR}/lib64)
+ list(APPEND KOKKOS_LIBS cudart cuda)
+
+ set(KOKKOS_HAVE_CUDA ON CACHE INTERNAL "")
+ file(GLOB KOKKOS_CUDA_SRCS core/src/Cuda/*.cpp)
+ list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_CUDA_SRCS})
+
+ # Set CUDA UVM if requested.
+ if(KOKKOS_ENABLE_CUDA_UVM)
+ set(KOKKOS_USE_CUDA_UVM ON CACHE INTERNAL "")
+ endif()
+
+ # Set CUDA relocatable device code if requested.
+ if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE)
+ set(KOKKOS_HAVE_CUDA_RDC ON CACHE INTERNAL "")
+ list(APPEND KOKKOS_CXX_FLAGS --relocatable-device-code=true)
+ list(APPEND KOKKOS_LD_FLAGS --relocatable-device-code=true)
+ endif()
+
+ # Set CUDA lambda if requested.
+ if(KOKKOS_ENABLE_CUDA_LAMBDA)
+ set(KOKKOS_HAVE_CUDA_LAMBDA ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+ if(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 7.5)
+ message(FATAL_ERROR "CUDA lambda support requires CUDA 7.5 or higher. Disable it or use a 7.5 or later compiler.")
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -expt-extended-lambda)
+ endif()
+ endif()
+ endif()
+
+ # Set Clang specific options.
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
+ list(APPEND KOKKOS_CXX_FLAGS --cuda-path=${CUDA_TOOLKIT_ROOT_DIR})
+
+ set(KOKKOS_CUDA_CLANG_WORKAROUND ON CACHE INTERNAL "")
+
+ # Force CUDA_LDG_INTRINSIC on when using Clang.
+ set(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC ON CACHE BOOL "Enable CUDA LDG." FORCE)
+ endif()
+endif()
+
+# Set options if using OpenMP backend.
+if(KOKKOS_ENABLE_OPENMP)
+ find_package(OpenMP REQUIRED)
+
+ if(OPENMP_FOUND)
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+ list(APPEND KOKKOS_CXX_FLAGS -Xcompiler)
+ endif()
+
+ list(APPEND KOKKOS_CXX_FLAGS ${OpenMP_CXX_FLAGS})
+ list(APPEND KOKKOS_LD_FLAGS ${OpenMP_CXX_FLAGS})
+ endif()
+
+ set(KOKKOS_HAVE_OPENMP ON CACHE INTERNAL "")
+ file(GLOB KOKKOS_OPENMP_SRCS core/src/OpenMP/*.cpp)
+ list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_OPENMP_SRCS})
+endif()
+
+# Set options if using Pthreads backend.
+if(KOKKOS_ENABLE_PTHREAD)
+ find_package(Threads REQUIRED)
+
+ list(APPEND KOKKOS_LIBS Threads::Threads)
+
+ set(KOKKOS_HAVE_PTHREAD ON CACHE INTERNAL "")
+ file(GLOB KOKKOS_PTHREAD_SRCS core/src/Threads/*.cpp)
+ list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_PTHREAD_SRCS})
+endif()
+
+# Set options if using Qthreads backend.
+if(KOKKOS_ENABLE_QTHREADS)
+ if(KOKKOS_QTHREADS_DIR)
+ list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_QTHREADS_DIR})
+ endif()
+
+ find_package(Qthreads)
+
+ if(NOT QTHREADS_FOUND)
+ if(KOKKOS_QTHREADS_DIR)
+ message(FATAL_ERROR "Couldn't find Qthreads in default locations, and KOKKOS_QTHREADS_DIR points to an invalid installation.")
+ else()
+ message(FATAL_ERROR "Couldn't find Qthreads in default locations. Set KOKKOS_QTHREADS_DIR.")
+ endif()
+ endif()
+
+ list(APPEND KOKKOS_INCLUDE_DIRS ${QTHREADS_INCLUDE_DIR})
+ list(APPEND KOKKOS_LIBS ${QTHREADS_LIBRARIES})
+
+ set(KOKKOS_HAVE_QTHREADS ON CACHE INTERNAL "")
+ file(GLOB KOKKOS_QTHREADS_SRCS core/src/Threads/*.cpp)
+ list(APPEND KOKKOS_CORE_SRCS ${KOKKOS_QTHREADS_SRCS})
+
+ if(KOKKOS_QTHREADS_DIR)
+ list(REMOVE_AT CMAKE_PREFIX_PATH -1)
+ endif()
+endif()
+
+# Set options if using Serial backend.
+if(KOKKOS_ENABLE_SERIAL)
+ set(KOKKOS_HAVE_SERIAL ON CACHE INTERNAL "")
+else()
+ # Remove serial source files.
+ list(REMOVE_ITEM KOKKOS_CORE_SRCS
+ "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial.cpp"
+ "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Serial_Task.cpp")
+endif()
+
+########################### SET ARCHITECTURE OPTIONS ###########################
+
+# Make sure the host architecture option is valid. Need to verify in case user
+# passes the option via the command line.
+list(FIND KOKKOS_HOST_ARCH_LIST "${KOKKOS_HOST_ARCH}" KOKKOS_VALID_HOST_ARCH)
+if(KOKKOS_VALID_HOST_ARCH EQUAL -1)
+ set(KOKKOS_ARCH_TEXT "\n ${KOKKOS_HOST_ARCH_LIST}")
+ string(REPLACE ";" "\n " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}")
+ set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_HOST_ARCH: '${KOKKOS_HOST_ARCH}'")
+ set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Choices:${KOKKOS_ARCH_TEXT}\n")
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+endif()
+
+# Make sure the GPU architecture option is valid. Need to verify in case user
+# passes the option via the command line.
+list(FIND KOKKOS_GPU_ARCH_LIST "${KOKKOS_GPU_ARCH}" KOKKOS_VALID_GPU_ARCH)
+if(KOKKOS_VALID_GPU_ARCH EQUAL -1)
+ set(KOKKOS_ARCH_TEXT "\n ${KOKKOS_GPU_ARCH_LIST}")
+ string(REPLACE ";" "\n " KOKKOS_ARCH_TEXT "${KOKKOS_ARCH_TEXT}")
+ set(KOKKOS_MESSAGE_TEXT "Invalid architecture for KOKKOS_GPU_ARCH: '${KOKKOS_GPU_ARCH}'")
+ set(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Choices:${KOKKOS_ARCH_TEXT}\n")
+ message(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}")
+endif()
+
+# Decide what ISA level we are able to support.
+if(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW OR
+ KOKKOS_HOST_ARCH STREQUAL SKX OR KOKKOS_HOST_ARCH STREQUAL KNL)
+ set(KOKKOS_ENABLE_ISA_X86_64 ON CACHE INTERNAL "")
+endif()
+
+if(KOKKOS_HOST_ARCH STREQUAL KNC)
+ set(KOKKOS_ENABLE_ISA_KNC ON CACHE INTERNAL "")
+endif()
+
+if(KOKKOS_HOST_ARCH STREQUAL Power8 OR KOKKOS_HOST_ARCH STREQUAL Power9)
+ set(KOKKOS_ENABLE_ISA_POWERPCLE ON CACHE INTERNAL "")
+endif()
+
+# Add host architecture options.
+if(KOKKOS_HOST_ARCH STREQUAL ARMv80)
+ set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a)
+ list(APPEND KOKKOS_LD_FLAGS -march=armv8-a)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL ARMv81)
+ set(KOKKOS_ARCH_ARMV81 ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -march=armv8.1-a)
+ list(APPEND KOKKOS_LD_FLAGS -march=armv8.1-a)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL ARMv8-ThunderX)
+ set(KOKKOS_ARCH_ARMV80 ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_ARMV8_THUNDERX ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -march=armv8-a -mtune=thunderx)
+ list(APPEND KOKKOS_LD_FLAGS -march=armv8-a -mtune=thunderx)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL SNB OR KOKKOS_HOST_ARCH STREQUAL AMDAVX)
+ set(KOKKOS_ARCH_AVX ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+ list(APPEND KOKKOS_CXX_FLAGS -mavx)
+ list(APPEND KOKKOS_LD_FLAGS -mavx)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ list(APPEND KOKKOS_CXX_FLAGS -tp=sandybridge)
+ list(APPEND KOKKOS_LD_FLAGS -tp=sandybridge)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -mavx)
+ list(APPEND KOKKOS_LD_FLAGS -mavx)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL HSW OR KOKKOS_HOST_ARCH STREQUAL BDW)
+ set(KOKKOS_ARCH_AVX2 ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+ list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX2)
+ list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX2)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ list(APPEND KOKKOS_CXX_FLAGS -tp=haswell)
+ list(APPEND KOKKOS_LD_FLAGS -tp=haswell)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -march=core-avx2 -mtune=core-avx2)
+ list(APPEND KOKKOS_LD_FLAGS -march=core-avx2 -mtune=core-avx2)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL KNL)
+ set(KOKKOS_ARCH_AVX512MIC ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+ list(APPEND KOKKOS_CXX_FLAGS -xMIC-AVX512)
+ list(APPEND KOKKOS_LD_FLAGS -xMIC-AVX512)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -march=knl)
+ list(APPEND KOKKOS_LD_FLAGS -march=knl)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL SKX)
+ set(KOKKOS_ARCH_AVX512XEON ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL Intel)
+ list(APPEND KOKKOS_CXX_FLAGS -xCORE-AVX512)
+ list(APPEND KOKKOS_LD_FLAGS -xCORE-AVX512)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Cray)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -march=skylake-avx512)
+ list(APPEND KOKKOS_LD_FLAGS -march=skylake-avx512)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL KNC)
+ set(KOKKOS_ARCH_KNC ON CACHE INTERNAL "")
+ list(APPEND KOKKOS_CXX_FLAGS -mmic)
+ list(APPEND KOKKOS_LD_FLAGS -mmic)
+elseif(KOKKOS_HOST_ARCH STREQUAL Power8)
+ set(KOKKOS_ARCH_POWER8 ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -mcpu=power8 -mtune=power8)
+ list(APPEND KOKKOS_LD_FLAGS -mcpu=power8 -mtune=power8)
+ endif()
+elseif(KOKKOS_HOST_ARCH STREQUAL Power9)
+ set(KOKKOS_ARCH_POWER9 ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL PGI)
+ else()
+ list(APPEND KOKKOS_CXX_FLAGS -mcpu=power9 -mtune=power9)
+ list(APPEND KOKKOS_LD_FLAGS -mcpu=power9 -mtune=power9)
+ endif()
+endif()
+
+# Add GPU architecture options.
+if(KOKKOS_ENABLE_CUDA)
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+ set(KOKKOS_GPU_ARCH_FLAG -arch)
+ elseif(KOKKOS_CXX_COMPILER_ID STREQUAL Clang)
+ list(APPEND KOKKOS_CXX_FLAGS -x cuda)
+ set(KOKKOS_GPU_ARCH_FLAG --cuda-gpu-arch)
+ endif()
+
+ if(KOKKOS_GPU_ARCH STREQUAL Kepler30)
+ set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_KEPLER30 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_30)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Kepler32)
+ set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_KEPLER32 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_32)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Kepler35 OR KOKKOS_GPU_ARCH STREQUAL Kepler)
+ set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_KEPLER35 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_35)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Kepler37)
+ set(KOKKOS_ARCH_KEPLER ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_KEPLER37 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_37)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell50 OR KOKKOS_GPU_ARCH STREQUAL Maxwell)
+ set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_MAXWELL50 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_50)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell52)
+ set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_MAXWELL52 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_52)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Maxwell53)
+ set(KOKKOS_ARCH_MAXWELL ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_MAXWELL53 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_53)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Pascal60)
+ set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_PASCAL60 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_60)
+ elseif(KOKKOS_GPU_ARCH STREQUAL Pascal61)
+ set(KOKKOS_ARCH_PASCAL ON CACHE INTERNAL "")
+ set(KOKKOS_ARCH_PASCAL61 ON CACHE INTERNAL "")
+ set(KOKKOS_GPU_ARCH_FLAG ${KOKKOS_GPU_ARCH_FLAG}=sm_61)
+ endif()
+
+ if(NOT KOKKOS_GPU_ARCH STREQUAL None)
+ list(APPEND KOKKOS_CXX_FLAGS ${KOKKOS_GPU_ARCH_FLAG})
+
+ if(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA)
+ list(APPEND KOKKOS_LD_FLAGS ${KOKKOS_GPU_ARCH_FLAG})
+ endif()
+ endif()
+endif()
+
+############################### SET OTHER OPTIONS ##############################
+
+# Set options if using hwloc.
+if(KOKKOS_ENABLE_HWLOC)
+ if(KOKKOS_HWLOC_DIR)
+ list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_HWLOC_DIR})
+ endif()
+
+ find_package(HWLOC)
+
+ if(NOT HWLOC_FOUND)
+ if(KOKKOS_HWLOC_DIR)
+ message(FATAL_ERROR "Couldn't find HWLOC in default locations, and KOKKOS_HWLOC_DIR points to an invalid installation.")
+ else()
+ message(FATAL_ERROR "Couldn't find HWLOC in default locations. Set KOKKOS_HWLOC_DIR.")
+ endif()
+ endif()
+
+ list(APPEND KOKKOS_INCLUDE_DIRS ${HWLOC_INCLUDE_DIR})
+ list(APPEND KOKKOS_LIBS ${HWLOC_LIBRARIES})
+
+ set(KOKKOS_HAVE_HWLOC ON CACHE INTERNAL "")
+
+ if(KOKKOS_HWLOC_DIR)
+ list(REMOVE_AT CMAKE_PREFIX_PATH -1)
+ endif()
+endif()
+
+# Set options if using memkind.
+if(KOKKOS_ENABLE_MEMKIND)
+ if(KOKKOS_MEMKIND_DIR)
+ list(APPEND CMAKE_PREFIX_PATH ${KOKKOS_MEMKIND_DIR})
+ endif()
+
+ find_package(Memkind)
+
+ if(NOT MEMKIND_FOUND)
+ if(KOKKOS_MEMKIND_DIR)
+ message(FATAL_ERROR "Couldn't find Memkind in default locations, and KOKKOS_MEMKIND_DIR points to an invalid installation.")
+ else()
+ message(FATAL_ERROR "Couldn't find Memkind in default locations. Set KOKKOS_MEMKIND_DIR.")
+ endif()
+ endif()
+
+ set(KOKKOS_ENABLE_HBWSPACE ON CACHE INTERNAL "")
+ list(APPEND KOKKOS_INCLUDE_DIRS ${MEMKIND_INCLUDE_DIR})
+ list(APPEND KOKKOS_LIBS ${MEMKIND_LIBRARIES})
+
+ if(KOKKOS_MEMKIND_DIR)
+ list(REMOVE_AT CMAKE_PREFIX_PATH -1)
+ endif()
+else()
+ # Remove HBW source file.
+ list(REMOVE_ITEM KOKKOS_CORE_SRCS
+ "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_HBWSpace.cpp")
+endif()
+
+# Set options if using librt.
+if(KOKKOS_ENABLE_LIBRT)
+ list(APPEND KOKKOS_LIBS rt)
+endif()
+
+# Set debugging if requested.
+if(KOKKOS_DEBUG)
+ set(KOKKOS_HAVE_DEBUG ON CACHE INTERNAL "")
+ set(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ON CACHE INTERNAL "")
+
+ if(KOKKOS_CXX_COVIDIA)
+ list(APPEND KOKKOS_CXX_FLAGS -lineinfo)
+ endif()
+
+ list(APPEND KOKKOS_CXX_FLAGS -g)
+ list(APPEND KOKKOS_LD_FLAGS -g)
+endif()
+
+# Set profiling if requested.
+if(KOKKOS_ENABLE_PROFILING)
+ list(APPEND KOKKOS_LIBS dl)
+else()
+ # Remove profiling source file.
+ list(REMOVE_ITEM KOKKOS_CORE_SRCS
+ "${Kokkos_SOURCE_DIR}/core/src/impl/Kokkos_Profiling_Interface.cpp")
+endif()
+
+# Use GCC toolchain with Clang.
+if(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND NOT APPLE)
+ find_program(KOKKOS_GCC_PATH g++)
+ if(NOT KOKKOS_GCC_PATH)
+ message(FATAL_ERROR "Can't find GCC path to get toolchain for Clang.")
+ endif()
+ string(REPLACE "/bin/g++" "" KOKKOS_GCC_PATH ${KOKKOS_GCC_PATH})
+
+ list(APPEND KOKKOS_CXX_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH})
+ list(APPEND KOKKOS_LD_FLAGS --gcc-toolchain=${KOKKOS_GCC_PATH})
+endif()
+
+############################ Detect if submodule ###############################
+#
+# With thanks to StackOverflow:
+# http://stackoverflow.com/questions/25199677/how-to-detect-if-current-scope-has-a-parent-in-cmake
+#
+get_directory_property(HAS_PARENT PARENT_DIRECTORY)
+if(HAS_PARENT)
+ message(STATUS "Submodule build")
+ SET(KOKKOS_HEADER_DIR "include/kokkos")
+else()
+ message(STATUS "Standalone build")
+ SET(KOKKOS_HEADER_DIR "include")
+endif()
+
+############################ PRINT CONFIGURE STATUS ############################
+
+message(STATUS "")
+message(STATUS "****************** Kokkos Settings ******************")
+message(STATUS "Execution Spaces")
+
+if(KOKKOS_ENABLE_CUDA)
+ message(STATUS " Device Parallel: Cuda")
+else()
+ message(STATUS " Device Parallel: None")
+endif()
+
+if(KOKKOS_ENABLE_OPENMP)
+ message(STATUS " Host Parallel: OpenMP")
+elseif(KOKKOS_ENABLE_PTHREAD)
+ message(STATUS " Host Parallel: Pthread")
+elseif(KOKKOS_ENABLE_QTHREADS)
+ message(STATUS " Host Parallel: Qthreads")
+else()
+ message(STATUS " Host Parallel: None")
+endif()
+
+if(KOKKOS_ENABLE_SERIAL)
+ message(STATUS " Host Serial: Serial")
+else()
+ message(STATUS " Host Serial: None")
+endif()
+
+message(STATUS "")
+message(STATUS "Architectures")
+message(STATUS " Host Architecture: ${KOKKOS_HOST_ARCH}")
+message(STATUS " Device Architecture: ${KOKKOS_GPU_ARCH}")
+
+message(STATUS "")
+message(STATUS "Enabled options")
+
+if(KOKKOS_SEPARATE_LIBS)
+ message(STATUS " KOKKOS_SEPARATE_LIBS")
+endif()
+
+if(KOKKOS_ENABLE_HWLOC)
+ message(STATUS " KOKKOS_ENABLE_HWLOC")
+endif()
+
+if(KOKKOS_ENABLE_MEMKIND)
+ message(STATUS " KOKKOS_ENABLE_MEMKIND")
+endif()
+
+if(KOKKOS_DEBUG)
+ message(STATUS " KOKKOS_DEBUG")
+endif()
+
+if(KOKKOS_ENABLE_PROFILING)
+ message(STATUS " KOKKOS_ENABLE_PROFILING")
+endif()
+
+if(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION)
+ message(STATUS " KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION")
+endif()
+
+if(KOKKOS_ENABLE_CUDA)
+ if(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC)
+ message(STATUS " KOKKOS_ENABLE_CUDA_LDG_INTRINSIC")
+ endif()
+
+ if(KOKKOS_ENABLE_CUDA_UVM)
+ message(STATUS " KOKKOS_ENABLE_CUDA_UVM")
+ endif()
+
+ if(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE)
+ message(STATUS " KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE")
+ endif()
+
+ if(KOKKOS_ENABLE_CUDA_LAMBDA)
+ message(STATUS " KOKKOS_ENABLE_CUDA_LAMBDA")
+ endif()
+
+ if(KOKKOS_CUDA_DIR)
+ message(STATUS " KOKKOS_CUDA_DIR: ${KOKKOS_CUDA_DIR}")
+ endif()
+endif()
+
+if(KOKKOS_QTHREADS_DIR)
+ message(STATUS " KOKKOS_QTHREADS_DIR: ${KOKKOS_QTHREADS_DIR}")
+endif()
+
+if(KOKKOS_HWLOC_DIR)
+ message(STATUS " KOKKOS_HWLOC_DIR: ${KOKKOS_HWLOC_DIR}")
+endif()
+
+if(KOKKOS_MEMKIND_DIR)
+ message(STATUS " KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}")
+endif()
+
+message(STATUS "*****************************************************")
+message(STATUS "")
+
+################################ SET UP PROJECT ################################
+
+configure_file(
+ ${Kokkos_SOURCE_DIR}/core/cmake/KokkosCore_config.h.in
+ ${Kokkos_BINARY_DIR}/KokkosCore_config.h
+)
+
+SET(INSTALL_LIB_DIR lib CACHE PATH "Installation directory for libraries")
+SET(INSTALL_BIN_DIR bin CACHE PATH "Installation directory for executables")
+SET(INSTALL_INCLUDE_DIR ${KOKKOS_HEADER_DIR} CACHE PATH
+ "Installation directory for header files")
+IF(WIN32 AND NOT CYGWIN)
+ SET(DEF_INSTALL_CMAKE_DIR CMake)
+ELSE()
+ SET(DEF_INSTALL_CMAKE_DIR lib/CMake/Kokkos)
+ENDIF()
+
+SET(INSTALL_CMAKE_DIR ${DEF_INSTALL_CMAKE_DIR} CACHE PATH
+ "Installation directory for CMake files")
+
+# Make relative paths absolute (needed later on)
+FOREACH(p LIB BIN INCLUDE CMAKE)
+ SET(var INSTALL_${p}_DIR)
+ IF(NOT IS_ABSOLUTE "${${var}}")
+ SET(${var} "${CMAKE_INSTALL_PREFIX}/${${var}}")
+ ENDIF()
+ENDFOREACH()
+
+# set up include-directories
+SET (Kokkos_INCLUDE_DIRS
+ ${Kokkos_SOURCE_DIR}/core/src
+ ${Kokkos_SOURCE_DIR}/containers/src
+ ${Kokkos_SOURCE_DIR}/algorithms/src
+ ${Kokkos_BINARY_DIR} # to find KokkosCore_config.h
+)
+
+INCLUDE_DIRECTORIES(${Kokkos_INCLUDE_DIRS})
+
+IF(KOKKOS_SEPARATE_LIBS)
+ # kokkoscore
+ ADD_LIBRARY(
+ kokkoscore
+ ${KOKKOS_CORE_SRCS}
+ )
+
+ target_compile_options(
+ kokkoscore
+ PUBLIC ${KOKKOS_CXX_FLAGS}
+ )
+
+ target_compile_features(
+ kokkoscore
+ PUBLIC ${KOKKOS_CXX11_FEATURES}
+ )
+
+ # Install the kokkoscore library
+ INSTALL (TARGETS kokkoscore
+ ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin
+ )
+
+ # Install the kokkoscore headers
+ INSTALL (DIRECTORY
+ ${Kokkos_SOURCE_DIR}/core/src/
+ DESTINATION ${KOKKOS_HEADER_DIR}
+ FILES_MATCHING PATTERN "*.hpp"
+ )
+
+ # Install KokkosCore_config.h header
+ INSTALL (FILES
+ ${Kokkos_BINARY_DIR}/KokkosCore_config.h
+ DESTINATION ${KOKKOS_HEADER_DIR}
+ )
+
+ TARGET_LINK_LIBRARIES(
+ kokkoscore
+ ${KOKKOS_LD_FLAGS}
+ ${KOKKOS_LIBS}
+ )
+
+ # kokkoscontainers
+ ADD_LIBRARY(
+ kokkoscontainers
+ ${KOKKOS_CONTAINERS_SRCS}
+ )
+
+ TARGET_LINK_LIBRARIES(
+ kokkoscontainers
+ kokkoscore
+ )
+
+ # Install the kokkocontainers library
+ INSTALL (TARGETS kokkoscontainers
+ ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+ # Install the kokkoscontainers headers
+ INSTALL (DIRECTORY
+ ${Kokkos_SOURCE_DIR}/containers/src/
+ DESTINATION ${KOKKOS_HEADER_DIR}
+ FILES_MATCHING PATTERN "*.hpp"
+ )
+
+ # kokkosalgorithms - Build as interface library since no source files.
+ ADD_LIBRARY(
+ kokkosalgorithms
+ INTERFACE
+ )
+
+ target_include_directories(
+ kokkosalgorithms
+ INTERFACE ${Kokkos_SOURCE_DIR}/algorithms/src
+ )
+
+ TARGET_LINK_LIBRARIES(
+ kokkosalgorithms
+ INTERFACE kokkoscore
+ )
+
+ # Install the kokkoalgorithms library
+ INSTALL (TARGETS kokkosalgorithms
+ ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+ # Install the kokkosalgorithms headers
+ INSTALL (DIRECTORY
+ ${Kokkos_SOURCE_DIR}/algorithms/src/
+ DESTINATION ${KOKKOS_INSTALL_INDLUDE_DIR}
+ FILES_MATCHING PATTERN "*.hpp"
+ )
+
+ SET (Kokkos_LIBRARIES_NAMES kokkoscore kokkoscontainers kokkosalgorithms)
+
+ELSE()
+ # kokkos
+ ADD_LIBRARY(
+ kokkos
+ ${KOKKOS_CORE_SRCS}
+ ${KOKKOS_CONTAINERS_SRCS}
+ )
+
+ target_compile_options(
+ kokkos
+ PUBLIC ${KOKKOS_CXX_FLAGS}
+ )
+
+ target_compile_features(
+ kokkos
+ PUBLIC ${KOKKOS_CXX11_FEATURES}
+ )
+
+ TARGET_LINK_LIBRARIES(
+ kokkos
+ ${KOKKOS_LD_FLAGS}
+ ${KOKKOS_LIBS}
+ )
+
+ # Install the kokkos library
+ INSTALL (TARGETS kokkos
+ EXPORT KokkosTargets
+ ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib
+ RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX}/bin)
+
+
+ # Install the kokkos headers
+ INSTALL (DIRECTORY
+ EXPORT KokkosTargets
+ ${Kokkos_SOURCE_DIR}/core/src/
+ DESTINATION ${KOKKOS_HEADER_DIR}
+ FILES_MATCHING PATTERN "*.hpp"
+ )
+ INSTALL (DIRECTORY
+ EXPORT KokkosTargets
+ ${Kokkos_SOURCE_DIR}/containers/src/
+ DESTINATION ${KOKKOS_HEADER_DIR}
+ FILES_MATCHING PATTERN "*.hpp"
+ )
+ INSTALL (DIRECTORY
+ EXPORT KokkosTargets
+ ${Kokkos_SOURCE_DIR}/algorithms/src/
+ DESTINATION ${KOKKOS_HEADER_DIR}
+ FILES_MATCHING PATTERN "*.hpp"
+ )
+
+ INSTALL (FILES
+ ${Kokkos_BINARY_DIR}/KokkosCore_config.h
+ DESTINATION ${KOKKOS_HEADER_DIR}
+ )
+
+ include_directories(${Kokkos_BINARY_DIR})
+ include_directories(${Kokkos_SOURCE_DIR}/core/src)
+ include_directories(${Kokkos_SOURCE_DIR}/containers/src)
+ include_directories(${Kokkos_SOURCE_DIR}/algorithms/src)
+
+
+ SET (Kokkos_LIBRARIES_NAMES kokkos)
+
+endif()
+
+# Add all targets to the build-tree export set
+export(TARGETS ${Kokkos_LIBRARIES_NAMES}
+ FILE "${Kokkos_BINARY_DIR}/KokkosTargets.cmake")
+
+# Export the package for use from the build-tree
+# (this registers the build-tree with a global CMake-registry)
+export(PACKAGE Kokkos)
+
+# Create the KokkosConfig.cmake and KokkosConfigVersion files
+file(RELATIVE_PATH REL_INCLUDE_DIR "${INSTALL_CMAKE_DIR}"
+ "${INSTALL_INCLUDE_DIR}")
+# ... for the build tree
+set(CONF_INCLUDE_DIRS "${Kokkos_SOURCE_DIR}" "${Kokkos_BINARY_DIR}")
+configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
+ "${Kokkos_BINARY_DIR}/KokkosConfig.cmake" @ONLY)
+# ... for the install tree
+set(CONF_INCLUDE_DIRS "\${Kokkos_CMAKE_DIR}/${REL_INCLUDE_DIR}")
+configure_file(${Kokkos_SOURCE_DIR}/cmake/KokkosConfig.cmake.in
+ "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake" @ONLY)
+
+# Install the KokkosConfig.cmake and KokkosConfigVersion.cmake
+install(FILES
+ "${Kokkos_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/KokkosConfig.cmake"
+ DESTINATION "${INSTALL_CMAKE_DIR}")
+
+# Install the export set for use with the install-tree
+INSTALL(EXPORT KokkosTargets DESTINATION
+ "${INSTALL_CMAKE_DIR}")
diff --git a/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt b/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt
index 961e4186ec6e0fd24c3b71bddcbcbaa2873a41ca..0f2448781425bdf8b4099ab9c60017811bda840b 100644
--- a/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt
+++ b/lib/kokkos/config/kokkos-trilinos-integration-procedure.txt
@@ -60,34 +60,12 @@ Step 2:
// -------------------------------------------------------------------------------- //
Step 3:
- 3.1. Build and test Trilinos with 3 different configurations; a configure-all script is provided in Trilinos and should be modified to test each of the following 3 configurations with appropriate environment variable(s):
+ 3.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard are provided in kokkos/config/trilinos-integration
- - GCC/4.7.2-OpenMP/Complex
- Run tests with the following environment variable:
+ Usually its a good idea to run those script via nohup.
+ You can run all four at the same time, use separate directories for each.
- export OMP_NUM_THREADS=2
-
-
- - Intel/15.0.2-Serial/NoComplex
-
-
- - GCC/4.8.4/CUDA/7.5.18-Cuda/Serial/NoComplex
- Run tests with the following environment variables:
-
- export CUDA_LAUNCH_BLOCKING=1
- export CUDA_MANAGED_FORCE_DEVICE_ALLOC=1
-
-
- mkdir Build
- cd Build
- cp TRILINOS_PATH/sampleScripts/Sandia-SEMS/configure-all ./
- ** Set the path to Trilinos appropriately within the configure-all script **
- source $SEMS_MODULE_ROOT/utils/sems-modules-init.sh kokkos
- source configure-all
- make -k (-k means "keep going" to get past build errors; -j12 can also be specified to build with 12 threads, for example)
- ctest
-
- 3.2. Compare the failed test output to the test output on the dashboard ( testing.sandia.gov/cdash select Trilinos ); investigate and fix problems if new tests fail after the Kokkos snapshot
+ 3.2. Compare the failed test output between the pristine and the updated runs; investigate and fix problems if new tests fail after the Kokkos snapshot
// -------------------------------------------------------------------------------- //
@@ -134,7 +112,7 @@ Step 4: Once all Trilinos tests pass promote Kokkos develop branch to master on
master: sha1
develop: sha1
- git push --follow-tags origin master
+ 4.4. Do NOT push yet
// -------------------------------------------------------------------------------- //
@@ -156,9 +134,15 @@ Step 5:
python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages
- 5.3. Push the updated develop branch of Trilinos to Github - congratulations!!!
+ 5.3. Run checkin-test to push to trilinos using the CI build modules (gcc/4.9.3)
- (From Trilinos directory):
- git push
+ The modules are listed in kokkos/config/trilinos-integration/checkin-test
+ Run checkin-test, forward dependencies and optional dependencies must be enabled
+ If push failed because someone else clearly broke something, push manually.
+ If push failed for unclear reasons, investigate, fix, and potentially start over from step 2 after reseting your local kokkos/master branch
+
+Step 6: Push Kokkos to master
+
+ git push --follow-tags origin master
// -------------------------------------------------------------------------------- //
diff --git a/lib/kokkos/config/kokkos_dev/config-core-all.sh b/lib/kokkos/config/kokkos_dev/config-core-all.sh
index d4fb25a8e139c315a862306173a0b1d2a07e7cbd..1867de7204af4e1a0d0a83a881937256a4c51ee7 100755
--- a/lib/kokkos/config/kokkos_dev/config-core-all.sh
+++ b/lib/kokkos/config/kokkos_dev/config-core-all.sh
@@ -13,7 +13,7 @@
# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu
#
# The 'nvcc-wrapper' module should load a script that matches
-# kokkos/config/nvcc_wrapper
+# kokkos/bin/nvcc_wrapper
#
#-----------------------------------------------------------------------------
# Source and installation directories:
diff --git a/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh b/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh
index c2e17bb9443ad37576b490149d63e1d7b9f9b1ef..5a6cc1493eb7cdbca7ac29ff2c2104249116d061 100755
--- a/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh
+++ b/lib/kokkos/config/kokkos_dev/config-core-cuda-omp-hwloc.sh
@@ -13,7 +13,7 @@
# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu
#
# The 'nvcc-wrapper' module should load a script that matches
-# kokkos/config/nvcc_wrapper
+# kokkos/bin/nvcc_wrapper
#
#-----------------------------------------------------------------------------
# Source and installation directories:
diff --git a/lib/kokkos/config/kokkos_dev/config-core-cuda.sh b/lib/kokkos/config/kokkos_dev/config-core-cuda.sh
index 39b72d5ce136ff2ea00c6e1cc4a049eb02d606ee..606755da81f0cb7afa16c136798e15155c02b7d5 100755
--- a/lib/kokkos/config/kokkos_dev/config-core-cuda.sh
+++ b/lib/kokkos/config/kokkos_dev/config-core-cuda.sh
@@ -13,7 +13,7 @@
# module load cmake/2.8.11.2 gcc/4.8.3 cuda/6.5.14 nvcc-wrapper/gnu
#
# The 'nvcc-wrapper' module should load a script that matches
-# kokkos/config/nvcc_wrapper
+# kokkos/bin/nvcc_wrapper
#
#-----------------------------------------------------------------------------
# Source and installation directories:
diff --git a/lib/kokkos/config/master_history.txt b/lib/kokkos/config/master_history.txt
index 9eaecb5031b1328989e114b50a86ac07c78b8e29..cc6f4c97d74930de20e63dd39d7879bdfde728c6 100644
--- a/lib/kokkos/config/master_history.txt
+++ b/lib/kokkos/config/master_history.txt
@@ -5,4 +5,5 @@ tag: 2.02.00 date: 10:30:2016 master: 6c90a581 develop: ca3dd56e
tag: 2.02.01 date: 11:01:2016 master: 9c698c86 develop: b0072304
tag: 2.02.07 date: 12:16:2016 master: 4b4cc4ba develop: 382c0966
tag: 2.02.15 date: 02:10:2017 master: 8c64cd93 develop: 28dea8b6
-tag: 2.03.00 date: 04:25:2017 master: 120d9ce7 develop: 015ba641
+tag: 2.03.00 date: 04:25:2017 master: 120d9ce7 develop: 015ba641
+tag: 2.03.05 date: 05:27:2017 master: 36b92f43 develop: 79073186
diff --git a/lib/kokkos/config/snapshot.py b/lib/kokkos/config/snapshot.py
index d816cd0c9c1962c0c95c672467319474a72669fb..bfa97bf48a2909fe5395d2cea08b6eb6336d6ee3 100755
--- a/lib/kokkos/config/snapshot.py
+++ b/lib/kokkos/config/snapshot.py
@@ -27,7 +27,7 @@ import subprocess, argparse, re, doctest, os, datetime, traceback
def parse_cmdline(description):
parser = argparse.ArgumentParser(usage="snapshot.py [options] source destination", description=description)
- parser.add_argument("-n", "--no-comit", action="store_false", dest="create_commit", default=True,
+ parser.add_argument("-n", "--no-commit", action="store_false", dest="create_commit", default=True,
help="Do not perform a commit or create a commit message.")
parser.add_argument("-v", "--verbose", action="store_true", dest="verbose_mode", default=False,
help="Enable verbose mode.")
@@ -39,6 +39,8 @@ def parse_cmdline(description):
help="Type of repository of the source, use none to skip all repository operations.")
parser.add_argument("--dest-repo", choices=["git","none"], default="",
help="Type of repository of the destination, use none to skip all repository operations.")
+ parser.add_argument("--small", action="store_true", dest="small_mode",
+ help="Don't include tests and other extra files when copying.")
parser.add_argument("source", help="Source project to snapshot from.")
parser.add_argument("destination", help="Destination to snapshot too.")
@@ -58,9 +60,9 @@ def validate_options(options):
options.source = os.path.abspath(options.source)
options.destination = os.path.abspath(options.destination)
-
+
if os.path.exists(options.source):
- apparent_source_repo_type, source_root = deterimine_repo_type(options.source)
+ apparent_source_repo_type, source_root = determine_repo_type(options.source)
else:
raise RuntimeError("Could not find source directory of %s." % options.source)
options.source_root = source_root
@@ -69,7 +71,7 @@ def validate_options(options):
print "Could not find destination directory of %s so it will be created." % options.destination
os.makedirs(options.destination)
- apparent_dest_repo_type, dest_root = deterimine_repo_type(options.destination)
+ apparent_dest_repo_type, dest_root = determine_repo_type(options.destination)
options.dest_root = dest_root
#error on svn repo types for now
@@ -111,7 +113,7 @@ def run_cmd(cmd, options, working_dir="."):
print "==== %s stderr ====" % cmd_str
print proc_stderr
print "==== %s stderr ====" % cmd_str
-
+
if ret_val != 0:
raise RuntimeError("Command '%s' failed with error code %d. Error message:%s%s%sstdout:%s" % \
(cmd_str, ret_val, os.linesep, proc_stderr, os.linesep, proc_stdout))
@@ -119,7 +121,7 @@ def run_cmd(cmd, options, working_dir="."):
return proc_stdout, proc_stderr
#end run_cmd
-def deterimine_repo_type(location):
+def determine_repo_type(location):
apparent_repo_type = "none"
while location != "":
@@ -133,16 +135,32 @@ def deterimine_repo_type(location):
location = location[:location.rfind(os.sep)]
return apparent_repo_type, location
-
-#end deterimine_repo_type
+#end determine_repo_type
def rsync(source, dest, options):
rsync_cmd = ["rsync", "-ar", "--delete"]
if options.debug_mode:
rsync_cmd.append("-v")
+ if options.small_mode or options.source_repo == "git":
+ rsync_cmd.append("--delete-excluded")
+
+ if options.small_mode:
+ rsync_cmd.append("--include=config/master_history.txt")
+ rsync_cmd.append("--include=cmake/tpls")
+ rsync_cmd.append("--exclude=benchmarks/")
+ rsync_cmd.append("--exclude=config/*")
+ rsync_cmd.append("--exclude=doc/")
+ rsync_cmd.append("--exclude=example/")
+ rsync_cmd.append("--exclude=tpls/")
+ rsync_cmd.append("--exclude=HOW_TO_SNAPSHOT")
+ rsync_cmd.append("--exclude=unit_test")
+ rsync_cmd.append("--exclude=unit_tests")
+ rsync_cmd.append("--exclude=perf_test")
+ rsync_cmd.append("--exclude=performance_tests")
+
if options.source_repo == "git":
- rsync_cmd.append("--exclude=.git")
+ rsync_cmd.append("--exclude=.git*")
rsync_cmd.append(options.source)
rsync_cmd.append(options.destination)
@@ -171,28 +189,27 @@ def find_git_commit_information(options):
('sems', 'software.sandia.gov:/git/sems')
"""
git_log_cmd = ["git", "log", "-1"]
-
+
output, error = run_cmd(git_log_cmd, options, options.source)
-
+
commit_match = re.match("commit ([0-9a-fA-F]+)", output)
commit_id = commit_match.group(1)
commit_log = output
-
+
git_remote_cmd = ["git", "remote", "-v"]
output, error = run_cmd(git_remote_cmd, options, options.source)
-
+
remote_match = re.search("origin\s([^ ]*/([^ ]+))", output, re.MULTILINE)
if not remote_match:
raise RuntimeError("Could not find origin of repo at %s. Consider using none for source repo type." % (options.source))
source_location = remote_match.group(1)
source_name = remote_match.group(2).strip()
-
+
if source_name[-1] == "/":
source_name = source_name[:-1]
return commit_id, commit_log, source_name, source_location
-
#end find_git_commit_information
def do_git_commit(message, options):
@@ -201,10 +218,10 @@ def do_git_commit(message, options):
git_add_cmd = ["git", "add", "-A"]
run_cmd(git_add_cmd, options, options.destination)
-
+
git_commit_cmd = ["git", "commit", "-m%s" % message]
run_cmd(git_commit_cmd, options, options.destination)
-
+
git_log_cmd = ["git", "log", "--format=%h", "-1"]
commit_sha1, error = run_cmd(git_log_cmd, options, options.destination)
@@ -214,7 +231,7 @@ def do_git_commit(message, options):
def verify_git_repo_clean(location, options):
git_status_cmd = ["git", "status", "--porcelain"]
output, error = run_cmd(git_status_cmd, options, location)
-
+
if output != "":
if options.no_validate_repo == False:
raise RuntimeError("%s is not clean.%sPlease commit or stash all changes before running snapshot."
@@ -223,7 +240,6 @@ def verify_git_repo_clean(location, options):
print "WARNING: %s is not clean. Proceeding anyway." % location
print "WARNING: This could lead to differences in the source and destination."
print "WARNING: It could also lead to extra files being included in the snapshot commit."
-
#end verify_git_repo_clean
def main(options):
@@ -238,14 +254,14 @@ def main(options):
commit_log = "Unknown commit from %s snapshotted at: %s" % (options.source, datetime.datetime.now())
repo_name = options.source
repo_location = options.source
-
+
commit_message = create_commit_message(commit_id, commit_log, repo_name, repo_location) + os.linesep*2
-
+
if options.dest_repo == "git":
verify_git_repo_clean(options.destination, options)
rsync(options.source, options.destination, options)
-
+
if options.dest_repo == "git":
do_git_commit(commit_message, options)
elif options.dest_repo == "none":
@@ -256,10 +272,6 @@ def main(options):
cwd = os.getcwd()
print "No commit done by request. Please use file at:"
print "%s%sif you wish to commit this to a repo later." % (cwd+"/"+file_name, os.linesep)
-
-
-
-
#end main
if (__name__ == "__main__"):
@@ -267,7 +279,7 @@ if (__name__ == "__main__"):
doctest.testmod()
sys.exit(0)
- try:
+ try:
options = parse_cmdline(__doc__)
main(options)
except RuntimeError, e:
@@ -275,5 +287,5 @@ if (__name__ == "__main__"):
if "--debug" in sys.argv:
traceback.print_exc()
sys.exit(1)
- else:
+ else:
sys.exit(0)
diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia
index 6909606643df6b83c2dc77c2469768e02a13844d..8e1246bf8bd85b36f0fae947a1ee280e820426e9 100755
--- a/lib/kokkos/config/test_all_sandia
+++ b/lib/kokkos/config/test_all_sandia
@@ -24,6 +24,8 @@ elif [[ "$HOSTNAME" =~ node.* ]]; then # Warning: very generic name
fi
elif [[ "$HOSTNAME" =~ apollo ]]; then
MACHINE=apollo
+elif [[ "$HOSTNAME" =~ sullivan ]]; then
+ MACHINE=sullivan
elif [ ! -z "$SEMS_MODULEFILES_ROOT" ]; then
MACHINE=sems
else
@@ -152,7 +154,7 @@ if [ "$MACHINE" = "sems" ]; then
"gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
"intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
"clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
- "cuda/8.0.44 $CUDA8_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+ "cuda/8.0.44 $CUDA8_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
)
else
# Format: (compiler module-list build-list exe-name warning-flag)
@@ -164,6 +166,7 @@ if [ "$MACHINE" = "sems" ]; then
"clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
"clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
"clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
+ "clang/3.9.0 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
"cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
"cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
"cuda/8.0.44 $CUDA8_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
@@ -184,7 +187,7 @@ elif [ "$MACHINE" = "white" ]; then
# Format: (compiler module-list build-list exe-name warning-flag)
COMPILERS=("gcc/5.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS"
"ibm/13.1.3 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS"
- "cuda/8.0.44 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+ "cuda/8.0.44 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
)
if [ -z "$ARCH_FLAG" ]; then
@@ -221,7 +224,7 @@ elif [ "$MACHINE" = "sullivan" ]; then
BASE_MODULE_LIST="<COMPILER_NAME>/<COMPILER_VERSION>"
# Format: (compiler module-list build-list exe-name warning-flag)
- COMPILERS=("gcc/5.3.0 $BASE_MODULE_LIST $ARM_GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS")
+ COMPILERS=("gcc/6.1.0 $BASE_MODULE_LIST $ARM_GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS")
if [ -z "$ARCH_FLAG" ]; then
ARCH_FLAG="--arch=ARMv8-ThunderX"
@@ -278,11 +281,11 @@ elif [ "$MACHINE" = "apollo" ]; then
"intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
"clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
"clang/head $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS"
- "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+ "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
)
else
# Format: (compiler module-list build-list exe-name warning-flag)
- COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+ COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
"clang/head $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
"clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS"
"gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
@@ -295,8 +298,8 @@ elif [ "$MACHINE" = "apollo" ]; then
"intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
"clang/3.5.2 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
"clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
- "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
- "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/config/nvcc_wrapper $CUDA_WARNING_FLAGS"
+ "cuda/7.0.28 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
+ "cuda/7.5.18 $CUDA_MODULE_LIST $CUDA_BUILD_LIST $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
)
fi
diff --git a/lib/kokkos/config/testing_scripts/jenkins_test_driver b/lib/kokkos/config/testing_scripts/jenkins_test_driver
index 9cba7fa51856b59706a8c6655aef42b39847766b..f393940304ee8e679440871414376283f8eef9a7 100755
--- a/lib/kokkos/config/testing_scripts/jenkins_test_driver
+++ b/lib/kokkos/config/testing_scripts/jenkins_test_driver
@@ -48,7 +48,7 @@ esac
#nvcc wrapper and make the wrapper the compiler.
if [ $cuda_compiler != "" ]; then
export NVCC_WRAPPER_DEFAULT_COMPILER=$compiler
- compiler=$kokkos_path/config/nvcc_wrapper
+ compiler=$kokkos_path/bin/nvcc_wrapper
fi
if [ $host_compiler_brand == "intel" -a $cuda_compiler != "" ]; then
diff --git a/lib/kokkos/config/trilinos-integration/checkin-test b/lib/kokkos/config/trilinos-integration/checkin-test
new file mode 100644
index 0000000000000000000000000000000000000000..92a1b1c06882d3ee73e9c27f5054bd3544acdd0e
--- /dev/null
+++ b/lib/kokkos/config/trilinos-integration/checkin-test
@@ -0,0 +1,4 @@
+module purge
+module load sems-env sems-gcc/4.9.3 sems-openmpi/1.10.1 sems-hdf5/1.8.12/parallel sems-netcdf/4.3.2/parallel sems-python/2.7.9 sems-zlib/1.2.8/base sems-cmake/3.5.2 sems-parmetis/4.0.3/64bit_parallel sems-scotch/6.0.3/nopthread_64bit_parallel sems-boost/1.59.0/base
+
+#Run Trilinos CheckinTest
diff --git a/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh b/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh
index 2692f76038f2f7e70a7ba205f493949bf02d94a3..b81a3b1566f103ac5284b78d17378467de691f39 100755
--- a/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh
+++ b/lib/kokkos/config/trilinos-integration/prepare_trilinos_repos.sh
@@ -1,5 +1,18 @@
#!/bin/bash -le
+TRILINOS_UPDATE_BRANCH=$1
+TRILINOS_PRISTINE_BRANCH=$2
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+ TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+ TRILINOS_PRISTINE_BRANCH=develop
+fi
+
export TRILINOS_UPDATED_PATH=${PWD}/trilinos-update
export TRILINOS_PRISTINE_PATH=${PWD}/trilinos-pristine
@@ -16,8 +29,8 @@ if [ ! -d "${TRILINOS_PRISTINE_PATH}" ]; then
fi
cd ${TRILINOS_UPDATED_PATH}
-git checkout develop
-git reset --hard origin/develop
+git checkout $TRILINOS_UPDATE_BRANCH
+git reset --hard origin/$TRILINOS_UPDATE_BRANCH
git pull
cd ..
@@ -28,18 +41,14 @@ echo ""
echo ""
echo "Trilinos State:"
git log --pretty=oneline --since=7.days
-SHA=`git log --pretty=oneline --since=7.days | head -n 2 | tail -n 1 | awk '{print $1}'`
cd ..
cd ${TRILINOS_PRISTINE_PATH}
git status
-git log --pretty=oneline --since=7.days
-echo "Checkout develop"
-git checkout develop
+echo "Checkout $TRILINOS_PRISTINE_BRANCH"
+git checkout $TRILINOS_PRISTINE_BRANCH
echo "Pull"
git pull
-echo "Checkout SHA"
-git checkout ${SHA}
cd ..
cd ${TRILINOS_PRISTINE_PATH}
diff --git a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
new file mode 100755
index 0000000000000000000000000000000000000000..23968e8c0f8581866c6f7ed99ef3417ffc4c0442
--- /dev/null
+++ b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
@@ -0,0 +1,60 @@
+#!/bin/bash -el
+ulimit -c 0
+module load devpack/openmpi/1.10.0/intel/16.1.056/cuda/none
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+ KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+ TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+ TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=OFF
+export JENKINS_DO_OPENMP=OFF
+export JENKINS_DO_PTHREAD=ON
+export JENKINS_DO_SERIAL=OFF
+export JENKINS_DO_COMPLEX=OFF
+
+export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
+export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+export JENKINS_DO_SHARED=OFF
+
+export QUEUE=haswell
+
+
+module load python
+
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+ git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_slurm ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
diff --git a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
new file mode 100755
index 0000000000000000000000000000000000000000..964de3a0026f7ccf7fdbc776e546d3787c856c53
--- /dev/null
+++ b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
@@ -0,0 +1,60 @@
+#!/bin/bash -el
+ulimit -c 0
+module load devpack/openmpi/1.10.0/intel/16.1.056/cuda/none
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+ KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+ TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+ TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=OFF
+export JENKINS_DO_OPENMP=OFF
+export JENKINS_DO_PTHREAD=OFF
+export JENKINS_DO_SERIAL=ON
+export JENKINS_DO_COMPLEX=ON
+
+export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
+export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+export JENKINS_DO_SHARED=OFF
+
+export QUEUE=haswell
+
+
+module load python
+
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+ git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_slurm ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
diff --git a/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_cuda b/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_cuda
new file mode 100755
index 0000000000000000000000000000000000000000..52af024858de4c59796773d00d47bc9641e6ab85
--- /dev/null
+++ b/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_cuda
@@ -0,0 +1,63 @@
+#!/bin/bash -el
+ulimit -c 0
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+ KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+ TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+ TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+module load devpack/openmpi/1.10.4/gcc/5.4.0/cuda/8.0.44
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=ON
+export JENKINS_DO_OPENMP=OFF
+export JENKINS_DO_PTHREAD=OFF
+export JENKINS_DO_SERIAL=ON
+export JENKINS_DO_COMPLEX=OFF
+
+export JENKINS_ARCH_CXX_FLAG="-mcpu=power8 -arch=sm_37"
+export JENKINS_ARCH_C_FLAG="-mcpu=power8"
+export BLAS_LIBRARIES="${BLAS_ROOT}/lib/libblas.a;gfortran;gomp"
+export LAPACK_LIBRARIES="${LAPACK_ROOT}/lib/liblapack.a;gfortran;gomp"
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+
+export QUEUE=rhel7F
+
+module load python
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+ git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+export OMPI_CXX=${KOKKOS_PATH}/bin/nvcc_wrapper
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+export CUDA_LAUNCH_BLOCKING=1
+export CUDA_MANAGED_FORCE_DEVICE_ALLOC=1
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_lsf ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
+
diff --git a/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_omp b/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_omp
new file mode 100755
index 0000000000000000000000000000000000000000..452165eef2e869601693d94711a134c7b04f9927
--- /dev/null
+++ b/lib/kokkos/config/trilinos-integration/white_run_jenkins_script_omp
@@ -0,0 +1,58 @@
+#!/bin/bash -el
+ulimit -c 0
+
+KOKKOS_BRANCH=$1
+TRILINOS_UPDATE_BRANCH=$2
+TRILINOS_PRISTINE_BRANCH=$3
+
+if [ -z $KOKKOS_BRANCH ]
+then
+ KOKKOS_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_UPDATE_BRANCH ]
+then
+ TRILINOS_UPDATE_BRANCH=develop
+fi
+
+if [ -z $TRILINOS_PRISTINE_BRANCH ]
+then
+ TRILINOS_PRISTINE_BRANCH=develop
+fi
+
+module load devpack/openmpi/1.10.4/gcc/5.4.0/cuda/8.0.44
+export OMP_NUM_THREADS=8
+export JENKINS_DO_CUDA=OFF
+export JENKINS_DO_OPENMP=ON
+export JENKINS_DO_PTHREAD=OFF
+export JENKINS_DO_SERIAL=OFF
+export JENKINS_DO_COMPLEX=OFF
+
+export JENKINS_ARCH_CXX_FLAG="-mcpu=power8"
+export JENKINS_ARCH_C_FLAG="-mcpu=power8"
+export BLAS_LIBRARIES="${BLAS_ROOT}/lib/libblas.a;gfortran;gomp"
+export LAPACK_LIBRARIES="${LAPACK_ROOT}/lib/liblapack.a;gfortran;gomp"
+
+export JENKINS_DO_TESTS=ON
+export JENKINS_DO_EXAMPLES=ON
+
+export QUEUE=rhel7F
+
+module load python
+
+export KOKKOS_PATH=${PWD}/kokkos
+
+#Already done:
+if [ ! -d "${KOKKOS_PATH}" ]; then
+ git clone https://github.com/kokkos/kokkos ${KOKKOS_PATH}
+fi
+
+cd ${KOKKOS_PATH}
+git checkout $KOKKOS_BRANCH
+git pull
+cd ..
+
+source ${KOKKOS_PATH}/config/trilinos-integration/prepare_trilinos_repos.sh $TRILINOS_UPDATE_BRANCH $TRILINOS_PRISTINE_BRANCH
+
+${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/run_repo_comparison_lsf ${TRILINOS_UPDATED_PATH} ${TRILINOS_PRISTINE_PATH} ${TRILINOS_UPDATED_PATH}/sampleScripts/Sandia-SEMS/configure-testbeds-jenkins-all TestCompare ${QUEUE}
+
diff --git a/lib/kokkos/containers/performance_tests/Makefile b/lib/kokkos/containers/performance_tests/Makefile
index fa3bc777013fd5148a2a49c26c00df4aba9786e7..edaaf1ee51f8bbe5b41a1efb418a0fb83dd1de0b 100644
--- a/lib/kokkos/containers/performance_tests/Makefile
+++ b/lib/kokkos/containers/performance_tests/Makefile
@@ -8,7 +8,7 @@ default: build_all
echo "End Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
- CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+ CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
else
CXX = g++
endif
@@ -21,8 +21,8 @@ include $(KOKKOS_PATH)/Makefile.kokkos
KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/containers/performance_tests
-TEST_TARGETS =
-TARGETS =
+TEST_TARGETS =
+TARGETS =
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
OBJ_CUDA = TestCuda.o TestMain.o gtest-all.o
@@ -65,7 +65,7 @@ build_all: $(TARGETS)
test: $(TEST_TARGETS)
-clean: kokkos-clean
+clean: kokkos-clean
rm -f *.o $(TARGETS)
# Compilation rules
@@ -73,6 +73,5 @@ clean: kokkos-clean
%.o:%.cpp $(KOKKOS_CPP_DEPENDS)
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
-
diff --git a/lib/kokkos/containers/performance_tests/TestCuda.cpp b/lib/kokkos/containers/performance_tests/TestCuda.cpp
index d5cad06a47d3944c37e56c0a3d0bf4d40c0941b8..208387425f07fe5bef5803715d8b0eda27d25cb4 100644
--- a/lib/kokkos/containers/performance_tests/TestCuda.cpp
+++ b/lib/kokkos/containers/performance_tests/TestCuda.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,12 +36,15 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <stdint.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_CUDA )
+
+#include <cstdint>
#include <string>
#include <iostream>
#include <iomanip>
@@ -52,8 +55,6 @@
#include <Kokkos_Core.hpp>
-#if defined( KOKKOS_ENABLE_CUDA )
-
#include <TestDynRankView.hpp>
#include <Kokkos_UnorderedMap.hpp>
@@ -79,7 +80,7 @@ protected:
}
};
-TEST_F( cuda, dynrankview_perf )
+TEST_F( cuda, dynrankview_perf )
{
std::cout << "Cuda" << std::endl;
std::cout << " DynRankView vs View: Initialization Only " << std::endl;
@@ -105,5 +106,6 @@ TEST_F( cuda, unordered_map_performance_far)
}
}
-
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTCUDA_PREVENT_EMPTY_LINK_ERROR() {}
#endif /* #if defined( KOKKOS_ENABLE_CUDA ) */
diff --git a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
index d96a3f74324046862b4740c4d9c3ae7a178937d8..4c0ccb6b88407b25937a342c806944831f15746b 100644
--- a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
+++ b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp
@@ -1,13 +1,13 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
@@ -263,3 +263,4 @@ void test_dynrankview_op_perf( const int par_size )
} //end Performance
#endif
+
diff --git a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
index da74d32ac1fad932f7354d73384ddcb9bec75354..b674ec4a7450b6a3ef0f4077f837ab8d51c92d9e 100644
--- a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
+++ b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,14 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
@@ -93,7 +96,7 @@ protected:
}
};
-TEST_F( openmp, dynrankview_perf )
+TEST_F( openmp, dynrankview_perf )
{
std::cout << "OpenMP" << std::endl;
std::cout << " DynRankView vs View: Initialization Only " << std::endl;
@@ -137,4 +140,7 @@ TEST_F( openmp, unordered_map_performance_far)
}
} // namespace test
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTOPENMP_PREVENT_EMPTY_LINK_ERROR() {}
+#endif
diff --git a/lib/kokkos/containers/performance_tests/TestThreads.cpp b/lib/kokkos/containers/performance_tests/TestThreads.cpp
index 4179b7de4c79cc095d83ef4fcdd179593a575f08..a8910a3c72a11eb26c1e7707e160b602d0ef220b 100644
--- a/lib/kokkos/containers/performance_tests/TestThreads.cpp
+++ b/lib/kokkos/containers/performance_tests/TestThreads.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,14 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
@@ -87,7 +90,7 @@ protected:
}
};
-TEST_F( threads, dynrankview_perf )
+TEST_F( threads, dynrankview_perf )
{
std::cout << "Threads" << std::endl;
std::cout << " DynRankView vs View: Initialization Only " << std::endl;
@@ -132,4 +135,7 @@ TEST_F( threads, unordered_map_performance_far)
} // namespace Performance
+#else
+void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTTHREADS_PREVENT_EMPTY_LINK_ERROR() {}
+#endif
diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
index 74da5f61b5d1e9506bf426595e0de9574384662b..7714506e9217b3dbebc900244398e9c319afa383 100644
--- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -435,3 +435,4 @@ void deep_copy( ConstBitset<DstDevice> & dst, ConstBitset<SrcDevice> const& src)
} // namespace Kokkos
#endif //KOKKOS_BITSET_HPP
+
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
index 3a0196ee4c5ea48fcd9e1895212f655c6b81e6a1..937eab0d889d70ae9b289a12a7083037601347d0 100644
--- a/lib/kokkos/containers/src/Kokkos_DualView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp
@@ -442,6 +442,17 @@ public:
modified_host () = (modified_device () > modified_host () ?
modified_device () : modified_host ()) + 1;
}
+
+#ifdef KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK
+ if (modified_host() && modified_device()) {
+ std::string msg = "Kokkos::DualView::modify ERROR: ";
+ msg += "Concurrent modification of host and device views ";
+ msg += "in DualView \"";
+ msg += d_view.label();
+ msg += "\"\n";
+ Kokkos::abort(msg.c_str());
+ }
+#endif
}
//@}
@@ -624,3 +635,4 @@ deep_copy (const ExecutionSpace& exec ,
} // namespace Kokkos
#endif
+
diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
index acb37f7f7520d104659b028991d624d5da81c81c..8e464506f9da6ed12278ed6435f48f63ab56e6aa 100644
--- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -140,21 +140,21 @@ struct DynRankDimTraits {
static typename std::enable_if< (std::is_same<Layout , Kokkos::LayoutStride>::value) , Layout>::type createLayout( const Layout& layout )
{
return Layout( layout.dimension[0] != unspecified ? layout.dimension[0] : 1
- , layout.stride[0]
+ , layout.stride[0]
, layout.dimension[1] != unspecified ? layout.dimension[1] : 1
- , layout.stride[1]
+ , layout.stride[1]
, layout.dimension[2] != unspecified ? layout.dimension[2] : 1
- , layout.stride[2]
+ , layout.stride[2]
, layout.dimension[3] != unspecified ? layout.dimension[3] : 1
- , layout.stride[3]
+ , layout.stride[3]
, layout.dimension[4] != unspecified ? layout.dimension[4] : 1
- , layout.stride[4]
+ , layout.stride[4]
, layout.dimension[5] != unspecified ? layout.dimension[5] : 1
- , layout.stride[5]
+ , layout.stride[5]
, layout.dimension[6] != unspecified ? layout.dimension[6] : 1
- , layout.stride[6]
+ , layout.stride[6]
, layout.dimension[7] != unspecified ? layout.dimension[7] : 1
- , layout.stride[7]
+ , layout.stride[7]
);
}
@@ -188,7 +188,7 @@ struct DynRankDimTraits {
KOKKOS_INLINE_FUNCTION
static typename std::enable_if< (std::is_same<Layout , Kokkos::LayoutRight>::value || std::is_same<Layout , Kokkos::LayoutLeft>::value) && std::is_integral<iType>::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
{
- return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
+ return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
, dynrank > 1 ? layout.dimension[1] : ~size_t(0)
, dynrank > 2 ? layout.dimension[2] : ~size_t(0)
, dynrank > 3 ? layout.dimension[3] : ~size_t(0)
@@ -205,27 +205,27 @@ struct DynRankDimTraits {
static typename std::enable_if< (std::is_same<Layout , Kokkos::LayoutStride>::value) && std::is_integral<iType>::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
{
return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
- , dynrank > 0 ? layout.stride[0] : (0)
+ , dynrank > 0 ? layout.stride[0] : (0)
, dynrank > 1 ? layout.dimension[1] : ~size_t(0)
- , dynrank > 1 ? layout.stride[1] : (0)
+ , dynrank > 1 ? layout.stride[1] : (0)
, dynrank > 2 ? layout.dimension[2] : ~size_t(0)
- , dynrank > 2 ? layout.stride[2] : (0)
+ , dynrank > 2 ? layout.stride[2] : (0)
, dynrank > 3 ? layout.dimension[3] : ~size_t(0)
- , dynrank > 3 ? layout.stride[3] : (0)
+ , dynrank > 3 ? layout.stride[3] : (0)
, dynrank > 4 ? layout.dimension[4] : ~size_t(0)
- , dynrank > 4 ? layout.stride[4] : (0)
+ , dynrank > 4 ? layout.stride[4] : (0)
, dynrank > 5 ? layout.dimension[5] : ~size_t(0)
- , dynrank > 5 ? layout.stride[5] : (0)
+ , dynrank > 5 ? layout.stride[5] : (0)
, dynrank > 6 ? layout.dimension[6] : ~size_t(0)
- , dynrank > 6 ? layout.stride[6] : (0)
+ , dynrank > 6 ? layout.stride[6] : (0)
, dynrank > 7 ? layout.dimension[7] : ~size_t(0)
- , dynrank > 7 ? layout.stride[7] : (0)
+ , dynrank > 7 ? layout.stride[7] : (0)
);
}
/** \brief Debug bounds-checking routines */
-// Enhanced debug checking - most infrastructure matches that of functions in
+// Enhanced debug checking - most infrastructure matches that of functions in
// Kokkos_ViewMapping; additional checks for extra arguments beyond rank are 0
template< unsigned , typename iType0 , class MapType >
KOKKOS_INLINE_FUNCTION
@@ -235,20 +235,20 @@ bool dyn_rank_view_verify_operator_bounds( const iType0 & , const MapType & )
template< unsigned R , typename iType0 , class MapType , typename iType1 , class ... Args >
KOKKOS_INLINE_FUNCTION
bool dyn_rank_view_verify_operator_bounds
- ( const iType0 & rank
+ ( const iType0 & rank
, const MapType & map
, const iType1 & i
, Args ... args
)
{
- if ( static_cast<iType0>(R) < rank ) {
+ if ( static_cast<iType0>(R) < rank ) {
return ( size_t(i) < map.extent(R) )
&& dyn_rank_view_verify_operator_bounds<R+1>( rank , map , args ... );
}
else if ( i != 0 ) {
printf("DynRankView Debug Bounds Checking Error: at rank %u\n Extra arguments beyond the rank must be zero \n",R);
return ( false )
- && dyn_rank_view_verify_operator_bounds<R+1>( rank , map , args ... );
+ && dyn_rank_view_verify_operator_bounds<R+1>( rank , map , args ... );
}
else {
return ( true )
@@ -281,20 +281,24 @@ void dyn_rank_view_error_operator_bounds
}
// op_rank = rank of the operator version that was called
-template< typename iType0 , typename iType1 , class MapType , class ... Args >
+template< typename MemorySpace
+ , typename iType0 , typename iType1 , class MapType , class ... Args >
KOKKOS_INLINE_FUNCTION
void dyn_rank_view_verify_operator_bounds
- ( const iType0 & op_rank , const iType1 & rank , const char* label , const MapType & map , Args ... args )
+ ( const iType0 & op_rank , const iType1 & rank
+ , const Kokkos::Impl::SharedAllocationTracker & tracker
+ , const MapType & map , Args ... args )
{
if ( static_cast<iType0>(rank) > op_rank ) {
- Kokkos::abort( "DynRankView Bounds Checking Error: Need at least rank arguments to the operator()" );
+ Kokkos::abort( "DynRankView Bounds Checking Error: Need at least rank arguments to the operator()" );
}
if ( ! dyn_rank_view_verify_operator_bounds<0>( rank , map , args ... ) ) {
#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
enum { LEN = 1024 };
char buffer[ LEN ];
- int n = snprintf(buffer,LEN,"DynRankView bounds error of view %s (", label);
+ const std::string label = tracker.template get_label<MemorySpace>();
+ int n = snprintf(buffer,LEN,"DynRankView bounds error of view %s (", label.c_str());
dyn_rank_view_error_operator_bounds<0>( buffer + n , LEN - n , map , args ... );
Kokkos::Impl::throw_runtime_exception(std::string(buffer));
#else
@@ -347,7 +351,7 @@ private:
std::is_same< typename DstTraits::array_layout
, typename SrcTraits::array_layout >::value ||
std::is_same< typename DstTraits::array_layout
- , Kokkos::LayoutStride >::value
+ , Kokkos::LayoutStride >::value
};
public:
@@ -381,9 +385,9 @@ public:
} //end Impl
/* \class DynRankView
- * \brief Container that creates a Kokkos view with rank determined at runtime.
+ * \brief Container that creates a Kokkos view with rank determined at runtime.
* Essentially this is a rank 7 view that wraps the access operators
- * to yield the functionality of a view
+ * to yield the functionality of a view
*
* Changes from View
* 1. The rank of the DynRankView is returned by the method rank()
@@ -410,14 +414,14 @@ class DynRankView : public ViewTraits< DataType , Properties ... >
{
static_assert( !std::is_array<DataType>::value && !std::is_pointer<DataType>::value , "Cannot template DynRankView with array or pointer datatype - must be pod" );
-private:
+private:
template < class , class ... > friend class DynRankView ;
template < class , class ... > friend class Impl::ViewMapping ;
-public:
+public:
typedef ViewTraits< DataType , Properties ... > drvtraits ;
- typedef View< DataType******* , Properties...> view_type ;
+ typedef View< DataType******* , Properties...> view_type ;
typedef ViewTraits< DataType******* , Properties ... > traits ;
@@ -430,7 +434,7 @@ private:
map_type m_map ;
unsigned m_rank;
-public:
+public:
KOKKOS_INLINE_FUNCTION
view_type & DownCast() const { return ( view_type & ) (*this); }
KOKKOS_INLINE_FUNCTION
@@ -588,7 +592,7 @@ private:
// rank of the calling operator - included as first argument in ARG
#define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( ARG ) \
DynRankView::template verify_space< Kokkos::Impl::ActiveExecutionMemorySpace >::check(); \
- Kokkos::Experimental::Impl::dyn_rank_view_verify_operator_bounds ARG ;
+ Kokkos::Experimental::Impl::dyn_rank_view_verify_operator_bounds< typename traits::memory_space > ARG ;
#else
@@ -607,14 +611,10 @@ public:
// Rank 0
KOKKOS_INLINE_FUNCTION
reference_type operator()() const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank() , NULL , m_map) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map) )
- #endif
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (0 , this->rank(), m_track, m_map) )
return implementation_map().reference();
- //return m_map.reference(0,0,0,0,0,0,0);
+ //return m_map.reference(0,0,0,0,0,0,0);
}
// Rank 1
@@ -624,6 +624,8 @@ public:
typename std::enable_if< std::is_same<typename drvtraits::value_type, typename drvtraits::scalar_array_type>::value && std::is_integral<iType>::value, reference_type>::type
operator[](const iType & i0) const
{
+ //Phalanx is violating this, since they use the operator to access ALL elements in the allocation
+ //KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map) )
return data()[i0];
}
@@ -647,14 +649,10 @@ public:
template< typename iType >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType>::value), reference_type>::type
- operator()(const iType & i0 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , NULL , m_map , i0) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
- #endif
- return m_map.reference(i0);
+ operator()(const iType & i0 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) )
+ return m_map.reference(i0);
}
template< typename iType >
@@ -662,11 +660,7 @@ public:
typename std::enable_if< !(std::is_same<typename traits::specialize , void>::value && std::is_integral<iType>::value), reference_type>::type
operator()(const iType & i0 ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , NULL , m_map , i0) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
- #endif
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (1 , this->rank(), m_track, m_map, i0) )
return m_map.reference(i0,0,0,0,0,0,0);
}
@@ -674,155 +668,111 @@ public:
template< typename iType0 , typename iType1 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value && std::is_integral<iType1>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , NULL , m_map , i0 , i1) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1) )
- #endif
- return m_map.reference(i0,i1);
+ operator()(const iType0 & i0 , const iType1 & i1 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) )
+ return m_map.reference(i0,i1);
}
template< typename iType0 , typename iType1 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , NULL , m_map , i0 , i1) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1) )
- #endif
- return m_map.reference(i0,i1,0,0,0,0,0);
+ operator()(const iType0 & i0 , const iType1 & i1 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (2 , this->rank(), m_track, m_map, i0, i1) )
+ return m_map.reference(i0,i1,0,0,0,0,0);
}
// Rank 3
template< typename iType0 , typename iType1 , typename iType2 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value && std::is_integral<iType1>::value && std::is_integral<iType2>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , NULL , m_map , i0 , i1 , i2) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2) )
- #endif
- return m_map.reference(i0,i1,i2);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) )
+ return m_map.reference(i0,i1,i2);
}
template< typename iType0 , typename iType1 , typename iType2 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , NULL , m_map , i0 , i1 , i2) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2) )
- #endif
- return m_map.reference(i0,i1,i2,0,0,0,0);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (3 , this->rank(), m_track, m_map, i0, i1, i2) )
+ return m_map.reference(i0,i1,i2,0,0,0,0);
}
// Rank 4
template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3) )
- #endif
- return m_map.reference(i0,i1,i2,i3);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) )
+ return m_map.reference(i0,i1,i2,i3);
}
template< typename iType0 , typename iType1 , typename iType2 , typename iType3 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3) )
- #endif
- return m_map.reference(i0,i1,i2,i3,0,0,0);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (4 , this->rank(), m_track, m_map, i0, i1, i2, i3) )
+ return m_map.reference(i0,i1,i2,i3,0,0,0);
}
// Rank 5
template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value && std::is_integral<iType4>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4) )
- #endif
- return m_map.reference(i0,i1,i2,i3,i4);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) )
+ return m_map.reference(i0,i1,i2,i3,i4);
}
template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4) )
- #endif
- return m_map.reference(i0,i1,i2,i3,i4,0,0);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (5 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4) )
+ return m_map.reference(i0,i1,i2,i3,i4,0,0);
}
// Rank 6
template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< (std::is_same<typename traits::specialize , void>::value && std::is_integral<iType0>::value && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value && std::is_integral<iType4>::value && std::is_integral<iType5>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4 , i5) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5) )
- #endif
- return m_map.reference(i0,i1,i2,i3,i4,i5);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) )
+ return m_map.reference(i0,i1,i2,i3,i4,i5);
}
template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< !(std::is_same<typename drvtraits::specialize , void>::value && std::is_integral<iType0>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4 , i5) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5) )
- #endif
- return m_map.reference(i0,i1,i2,i3,i4,i5,0);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (6 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5) )
+ return m_map.reference(i0,i1,i2,i3,i4,i5,0);
}
// Rank 7
template< typename iType0 , typename iType1 , typename iType2 , typename iType3, typename iType4 , typename iType5 , typename iType6 >
KOKKOS_INLINE_FUNCTION
typename std::enable_if< (std::is_integral<iType0>::value && std::is_integral<iType1>::value && std::is_integral<iType2>::value && std::is_integral<iType3>::value && std::is_integral<iType4>::value && std::is_integral<iType5>::value && std::is_integral<iType6>::value), reference_type>::type
- operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const
- {
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank() , NULL , m_map , i0 , i1 , i2 , i3, i4 , i5 , i6) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank() , m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6) )
- #endif
- return m_map.reference(i0,i1,i2,i3,i4,i5,i6);
+ operator()(const iType0 & i0 , const iType1 & i1 , const iType2 & i2 , const iType3 & i3 , const iType4 & i4 , const iType5 & i5 , const iType6 & i6 ) const
+ {
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (7 , this->rank(), m_track, m_map, i0, i1, i2, i3, i4, i5, i6) )
+ return m_map.reference(i0,i1,i2,i3,i4,i5,i6);
}
#undef KOKKOS_IMPL_VIEW_OPERATOR_VERIFY
//----------------------------------------
- // Standard constructor, destructor, and assignment operators...
+ // Standard constructor, destructor, and assignment operators...
KOKKOS_INLINE_FUNCTION
~DynRankView() {}
@@ -840,7 +790,7 @@ public:
DynRankView & operator = ( const DynRankView & rhs ) { m_track = rhs.m_track; m_map = rhs.m_map; m_rank = rhs.m_rank; return *this; }
KOKKOS_INLINE_FUNCTION
- DynRankView & operator = ( DynRankView && rhs ) { m_track = rhs.m_track; m_map = rhs.m_map; m_rank = rhs.m_rank; return *this; }
+ DynRankView & operator = ( DynRankView && rhs ) { m_track = rhs.m_track; m_map = rhs.m_map; m_rank = rhs.m_rank; return *this; }
//----------------------------------------
// Compatible view copy constructor and assignment
@@ -1068,7 +1018,7 @@ public:
DynRankView( const Label & arg_label
, typename std::enable_if<
Kokkos::Experimental::Impl::is_view_label<Label>::value ,
- const size_t >::type arg_N0 = ~size_t(0)
+ const size_t >::type arg_N0 = ~size_t(0)
, const size_t arg_N1 = ~size_t(0)
, const size_t arg_N2 = ~size_t(0)
, const size_t arg_N3 = ~size_t(0)
@@ -1104,7 +1054,7 @@ public:
, const size_t arg_N6 = ~size_t(0)
, const size_t arg_N7 = ~size_t(0)
)
- : DynRankView(Impl::ViewCtorProp< std::string , Kokkos::Experimental::Impl::WithoutInitializing_t >( arg_prop.label , Kokkos::Experimental::WithoutInitializing ), arg_N0, arg_N1, arg_N2, arg_N3, arg_N4, arg_N5, arg_N6, arg_N7 )
+ : DynRankView(Impl::ViewCtorProp< std::string , Kokkos::Experimental::Impl::WithoutInitializing_t >( arg_prop.label , Kokkos::Experimental::WithoutInitializing ), arg_N0, arg_N1, arg_N2, arg_N3, arg_N4, arg_N5, arg_N6, arg_N7 )
{}
//----------------------------------------
@@ -1182,7 +1132,7 @@ public:
, const typename traits::array_layout & arg_layout )
: DynRankView( Impl::ViewCtorProp<pointer_type>(
reinterpret_cast<pointer_type>(
- arg_space.get_shmem( map_type::memory_span(
+ arg_space.get_shmem( map_type::memory_span(
Impl::DynRankDimTraits<typename traits::specialize>::createLayout( arg_layout ) //is this correct?
) ) ) )
, arg_layout )
@@ -1206,7 +1156,7 @@ public:
Impl::DynRankDimTraits<typename traits::specialize>::createLayout(
typename traits::array_layout
( arg_N0 , arg_N1 , arg_N2 , arg_N3
- , arg_N4 , arg_N5 , arg_N6 , arg_N7 ) ) ) ) )
+ , arg_N4 , arg_N5 , arg_N6 , arg_N7 ) ) ) ) )
)
, typename traits::array_layout
( arg_N0 , arg_N1 , arg_N2 , arg_N3
@@ -1241,7 +1191,7 @@ struct ViewMapping
, Kokkos::LayoutRight >::value ||
std::is_same< typename SrcTraits::array_layout
, Kokkos::LayoutStride >::value
- )
+ )
), DynRankSubviewTag >::type
, SrcTraits
, Args ... >
@@ -1266,19 +1216,19 @@ private:
typedef typename SrcTraits::value_type value_type ;
- typedef value_type******* data_type ;
+ typedef value_type******* data_type ;
public:
typedef Kokkos::ViewTraits
< data_type
- , array_layout
+ , array_layout
, typename SrcTraits::device_type
, typename SrcTraits::memory_traits > traits_type ;
typedef Kokkos::View
< data_type
- , array_layout
+ , array_layout
, typename SrcTraits::device_type
, typename SrcTraits::memory_traits > type ;
@@ -1289,17 +1239,17 @@ public:
static_assert( Kokkos::Impl::is_memory_traits< MemoryTraits >::value , "" );
typedef Kokkos::ViewTraits
- < data_type
+ < data_type
, array_layout
, typename SrcTraits::device_type
, MemoryTraits > traits_type ;
typedef Kokkos::View
- < data_type
+ < data_type
, array_layout
, typename SrcTraits::device_type
, MemoryTraits > type ;
- };
+ };
typedef typename SrcTraits::dimension dimension ;
@@ -1318,7 +1268,7 @@ public:
template < typename T , class ... P >
KOKKOS_INLINE_FUNCTION
- static ret_type subview( const unsigned src_rank , Kokkos::Experimental::DynRankView< T , P...> const & src
+ static ret_type subview( const unsigned src_rank , Kokkos::Experimental::DynRankView< T , P...> const & src
, Args ... args )
{
@@ -1339,8 +1289,8 @@ public:
ret_type dst ;
- const SubviewExtents< 7 , rank > extents =
- ExtentGenerator< Args ... >::generator( src.m_map.m_offset.m_dim , args... ) ;
+ const SubviewExtents< 7 , rank > extents =
+ ExtentGenerator< Args ... >::generator( src.m_map.m_offset.m_dim , args... ) ;
dst_offset_type tempdst( src.m_map.m_offset , extents ) ;
@@ -1392,12 +1342,12 @@ using Subdynrankview = typename Kokkos::Experimental::Impl::ViewMapping< Kokkos:
template< class D , class ... P , class ...Args >
KOKKOS_INLINE_FUNCTION
-Subdynrankview< ViewTraits<D******* , P...> , Args... >
+Subdynrankview< ViewTraits<D******* , P...> , Args... >
subdynrankview( const Kokkos::Experimental::DynRankView< D , P... > &src , Args...args)
{
if ( src.rank() > sizeof...(Args) ) //allow sizeof...(Args) >= src.rank(), ignore the remaining args
{ Kokkos::abort("subdynrankview: num of args must be >= rank of the source DynRankView"); }
-
+
typedef Kokkos::Experimental::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , Kokkos::ViewTraits< D*******, P... > , Args... > metafcn ;
return metafcn::subview( src.rank() , src , args... );
@@ -1406,7 +1356,7 @@ subdynrankview( const Kokkos::Experimental::DynRankView< D , P... > &src , Args.
//Wrapper to allow subview function name
template< class D , class ... P , class ...Args >
KOKKOS_INLINE_FUNCTION
-Subdynrankview< ViewTraits<D******* , P...> , Args... >
+Subdynrankview< ViewTraits<D******* , P...> , Args... >
subview( const Kokkos::Experimental::DynRankView< D , P... > &src , Args...args)
{
return subdynrankview( src , args... );
@@ -1508,7 +1458,7 @@ struct DynRankViewFill {
};
template< class OutputView >
-struct DynRankViewFill< OutputView , typename std::enable_if< OutputView::Rank == 0 >::type > {
+struct DynRankViewFill< OutputView , typename std::enable_if< OutputView::Rank == 0 >::type > {
DynRankViewFill( const OutputView & dst , const typename OutputView::const_value_type & src )
{
Kokkos::Impl::DeepCopy< typename OutputView::memory_space , Kokkos::HostSpace >
@@ -1648,9 +1598,9 @@ void deep_copy
// If same type, equal layout, equal dimensions, equal span, and contiguous memory then can byte-wise copy
if ( rank(src) == 0 && rank(dst) == 0 )
- {
+ {
typedef typename dst_type::value_type value_type ;
- Kokkos::Impl::DeepCopy< dst_memory_space , src_memory_space >( dst.data() , src.data() , sizeof(value_type) );
+ Kokkos::Impl::DeepCopy< dst_memory_space , src_memory_space >( dst.data() , src.data() , sizeof(value_type) );
}
else if ( std::is_same< typename DstType::traits::value_type ,
typename SrcType::traits::non_const_value_type >::value &&
@@ -1826,7 +1776,7 @@ create_mirror( const DynRankView<T,P...> & src
typedef DynRankView<T,P...> src_type ;
typedef typename src_type::HostMirror dst_type ;
- return dst_type( std::string( src.label() ).append("_mirror")
+ return dst_type( std::string( src.label() ).append("_mirror")
, Impl::reconstructLayout(src.layout(), src.rank()) );
}
@@ -1870,7 +1820,7 @@ create_mirror_view( const DynRankView<T,P...> & src
)>::type * = 0
)
{
- return Kokkos::Experimental::create_mirror( src );
+ return Kokkos::Experimental::create_mirror( src );
}
// Create a mirror view in a new space (specialization for same space)
@@ -1966,3 +1916,4 @@ using Kokkos::Experimental::realloc ;
} //end Kokkos
#endif
+
diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
index 53e0eab693afeca7bbe0c164666612dc5ccc36d9..da96db2d6b782f2ac2f2aada57f53346365ccedb 100644
--- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
@@ -86,7 +86,7 @@ private:
public:
- typedef Kokkos::Experimental::MemoryPool< typename traits::device_type > memory_pool ;
+ typedef Kokkos::MemoryPool< typename traits::device_type > memory_pool ;
private:
@@ -275,6 +275,10 @@ public:
ch[jc_try] = reinterpret_cast<value_type*>(
m_pool.allocate( sizeof(value_type) << m_chunk_shift ));
+ if ( 0 == ch[jc_try] ) {
+ Kokkos::abort("DynamicView::resize_parallel exhausted memory pool");
+ }
+
Kokkos::memory_fence();
}
}
@@ -436,7 +440,7 @@ public:
void operator()( unsigned i ) const
{
if ( m_destroy && i < m_chunk_max && 0 != m_chunks[i] ) {
- m_pool.deallocate( m_chunks[i] , m_pool.get_min_block_size() );
+ m_pool.deallocate( m_chunks[i] , m_pool.min_block_size() );
}
m_chunks[i] = 0 ;
}
@@ -495,7 +499,7 @@ public:
// The memory pool chunk is guaranteed to be a power of two
, m_chunk_shift(
Kokkos::Impl::integral_power_of_two(
- m_pool.get_min_block_size()/sizeof(typename traits::value_type)) )
+ m_pool.min_block_size()/sizeof(typename traits::value_type)) )
, m_chunk_mask( ( 1 << m_chunk_shift ) - 1 )
, m_chunk_max( ( arg_size_max + m_chunk_mask ) >> m_chunk_shift )
{
diff --git a/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp b/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp
index 4c90e4c238654b5458f24db2083eb85e815b683c..8b9e75d854234f317f953278bd8f663cab1002d4 100644
--- a/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp
+++ b/lib/kokkos/containers/src/Kokkos_ErrorReporter.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -114,7 +114,7 @@ private:
template <typename ReportType, typename DeviceType>
-inline int ErrorReporter<ReportType, DeviceType>::getNumReports()
+inline int ErrorReporter<ReportType, DeviceType>::getNumReports()
{
int num_reports = 0;
Kokkos::deep_copy(num_reports,m_numReportsAttempted);
@@ -194,3 +194,4 @@ void ErrorReporter<ReportType, DeviceType>::resize(const size_t new_size)
} // namespace kokkos
#endif
+
diff --git a/lib/kokkos/containers/src/Kokkos_Functional.hpp b/lib/kokkos/containers/src/Kokkos_Functional.hpp
index 5c7350ef1cd3bb1ed68deff0c823ce3f7a5a3619..ebb5debaf144dc9f80dd5e61a89c5856c01e7f4c 100644
--- a/lib/kokkos/containers/src/Kokkos_Functional.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Functional.hpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,7 +35,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
@@ -170,4 +170,3 @@ struct less_equal
#endif //KOKKOS_FUNCTIONAL_HPP
-
diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
index 193f1bc334dd76177e3823f6decee9dbd71b137e..63520daa6bff013f6298bc77f0504832a6d39579 100644
--- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
+++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -61,7 +61,7 @@
#include <iostream>
-#include <stdint.h>
+#include <cstdint>
#include <stdexcept>
@@ -847,3 +847,4 @@ inline void deep_copy( UnorderedMap<DKey, DT, DDevice, Hasher, EqualTo>
} // namespace Kokkos
#endif //KOKKOS_UNORDERED_MAP_HPP
+
diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp
index 362b6b46cf816ec77fe16bd6fe9e40b600212d10..91fecd6151e6155a5876b6773e1435a6a070d808 100644
--- a/lib/kokkos/containers/src/Kokkos_Vector.hpp
+++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -281,3 +281,4 @@ public:
}
#endif
+
diff --git a/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
index df2fbed5a6709ca74edc0628fb45d39238da0ade..3e910f5eefc1c2d6e2a7c75ad9a92c7594c551ca 100644
--- a/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
+++ b/lib/kokkos/containers/src/impl/Kokkos_Bitset_impl.hpp
@@ -46,7 +46,7 @@
#include <Kokkos_Macros.hpp>
#include <impl/Kokkos_BitOps.hpp>
-#include <stdint.h>
+#include <cstdint>
#include <cstdio>
#include <climits>
diff --git a/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
index 7d6020536a8f3d1caef4880f62bc7999b56f2c02..43874e97ff7b71c07f8cd365fb45e7a4d881d314 100644
--- a/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
+++ b/lib/kokkos/containers/src/impl/Kokkos_Functional_impl.hpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,7 +35,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
@@ -43,7 +43,7 @@
#define KOKKOS_FUNCTIONAL_IMPL_HPP
#include <Kokkos_Macros.hpp>
-#include <stdint.h>
+#include <cstdint>
namespace Kokkos { namespace Impl {
@@ -193,3 +193,4 @@ bool bitwise_equal(T const * const a_ptr, T const * const b_ptr)
}} // namespace Kokkos::Impl
#endif //KOKKOS_FUNCTIONAL_IMPL_HPP
+
diff --git a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
index b788c966e9c5a04d0ce4ca626190d241ec273008..f57ee66a1d586acdba9b3814a93811725eef3931 100644
--- a/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
+++ b/lib/kokkos/containers/src/impl/Kokkos_UnorderedMap_impl.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -45,7 +45,7 @@
#define KOKKOS_UNORDERED_MAP_IMPL_HPP
#include <Kokkos_Core_fwd.hpp>
-#include <stdint.h>
+#include <cstdint>
#include <cstdio>
#include <climits>
@@ -295,3 +295,4 @@ struct UnorderedMapCanAssign<const Key,const Value,const Key,Value> : public tru
}} //Kokkos::Impl
#endif // KOKKOS_UNORDERED_MAP_IMPL_HPP
+
diff --git a/lib/kokkos/containers/unit_tests/Makefile b/lib/kokkos/containers/unit_tests/Makefile
index c45e2be05ed73633331b775c1e71195e8d844acc..52559935d44d570d74c6b7447c3f65c87b16d132 100644
--- a/lib/kokkos/containers/unit_tests/Makefile
+++ b/lib/kokkos/containers/unit_tests/Makefile
@@ -8,7 +8,7 @@ default: build_all
echo "End Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
- CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+ CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
else
CXX = g++
endif
@@ -21,8 +21,8 @@ include $(KOKKOS_PATH)/Makefile.kokkos
KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/containers/unit_tests
-TEST_TARGETS =
-TARGETS =
+TEST_TARGETS =
+TARGETS =
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
OBJ_CUDA = TestCuda.o UnitTestMain.o gtest-all.o
@@ -49,16 +49,16 @@ ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
endif
KokkosContainers_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_Cuda
+ $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Cuda
KokkosContainers_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_Threads
+ $(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Threads
KokkosContainers_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_OpenMP
+ $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_OpenMP
KokkosContainers_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_UnitTest_Serial
+ $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Serial
test-cuda: KokkosContainers_UnitTest_Cuda
./KokkosContainers_UnitTest_Cuda
@@ -76,7 +76,7 @@ build_all: $(TARGETS)
test: $(TEST_TARGETS)
-clean: kokkos-clean
+clean: kokkos-clean
rm -f *.o $(TARGETS)
# Compilation rules
@@ -84,6 +84,5 @@ clean: kokkos-clean
%.o:%.cpp $(KOKKOS_CPP_DEPENDS)
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
-
diff --git a/lib/kokkos/containers/unit_tests/TestComplex.hpp b/lib/kokkos/containers/unit_tests/TestComplex.hpp
deleted file mode 100644
index 94c04b61f46759d91f0738723d487980c8cb2a83..0000000000000000000000000000000000000000
--- a/lib/kokkos/containers/unit_tests/TestComplex.hpp
+++ /dev/null
@@ -1,263 +0,0 @@
-//@HEADER
-// ************************************************************************
-//
-// Kokkos v. 2.0
-// Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-
-
-#ifndef KOKKOS_TEST_COMPLEX_HPP
-#define KOKKOS_TEST_COMPLEX_HPP
-
-#include <Kokkos_Complex.hpp>
-#include <gtest/gtest.h>
-#include <iostream>
-
-namespace Test {
-
-namespace Impl {
- template <typename RealType>
- void testComplexConstructors () {
- typedef Kokkos::complex<RealType> complex_type;
-
- complex_type z1;
- complex_type z2 (0.0, 0.0);
- complex_type z3 (1.0, 0.0);
- complex_type z4 (0.0, 1.0);
- complex_type z5 (-1.0, -2.0);
-
- ASSERT_TRUE( z1 == z2 );
- ASSERT_TRUE( z1 != z3 );
- ASSERT_TRUE( z1 != z4 );
- ASSERT_TRUE( z1 != z5 );
-
- ASSERT_TRUE( z2 != z3 );
- ASSERT_TRUE( z2 != z4 );
- ASSERT_TRUE( z2 != z5 );
-
- ASSERT_TRUE( z3 != z4 );
- ASSERT_TRUE( z3 != z5 );
-
- complex_type z6 (-1.0, -2.0);
- ASSERT_TRUE( z5 == z6 );
-
- // Make sure that complex has value semantics, in particular, that
- // equality tests use values and not pointers, so that
- // reassignment actually changes the value.
- z1 = complex_type (-3.0, -4.0);
- ASSERT_TRUE( z1.real () == -3.0 );
- ASSERT_TRUE( z1.imag () == -4.0 );
- ASSERT_TRUE( z1 != z2 );
-
- complex_type z7 (1.0);
- ASSERT_TRUE( z3 == z7 );
- ASSERT_TRUE( z7 == 1.0 );
- ASSERT_TRUE( z7 != -1.0 );
-
- z7 = complex_type (5.0);
- ASSERT_TRUE( z7.real () == 5.0 );
- ASSERT_TRUE( z7.imag () == 0.0 );
- }
-
- template <typename RealType>
- void testPlus () {
- typedef Kokkos::complex<RealType> complex_type;
-
- complex_type z1 (1.0, -1.0);
- complex_type z2 (-1.0, 1.0);
- complex_type z3 = z1 + z2;
- ASSERT_TRUE( z3 == complex_type (0.0, 0.0) );
- }
-
- template <typename RealType>
- void testMinus () {
- typedef Kokkos::complex<RealType> complex_type;
-
- // Test binary minus.
- complex_type z1 (1.0, -1.0);
- complex_type z2 (-1.0, 1.0);
- complex_type z3 = z1 - z2;
- ASSERT_TRUE( z3 == complex_type (2.0, -2.0) );
-
- // Test unary minus.
- complex_type z4 (3.0, -4.0);
- ASSERT_TRUE( -z1 == complex_type (-3.0, 4.0) );
- }
-
- template <typename RealType>
- void testTimes () {
- typedef Kokkos::complex<RealType> complex_type;
-
- complex_type z1 (1.0, -1.0);
- complex_type z2 (-1.0, 1.0);
- complex_type z3 = z1 * z2;
- ASSERT_TRUE( z3 == complex_type (0.0, 2.0) );
-
- // Make sure that std::complex * Kokkos::complex works too.
- std::complex<RealType> z4 (-1.0, 1.0);
- complex_type z5 = z4 * z1;
- ASSERT_TRUE( z5 == complex_type (0.0, 2.0) );
- }
-
- template <typename RealType>
- void testDivide () {
- typedef Kokkos::complex<RealType> complex_type;
-
- // Test division of a complex number by a real number.
- complex_type z1 (1.0, -1.0);
- complex_type z2 (1.0 / 2.0, -1.0 / 2.0);
- ASSERT_TRUE( z1 / 2.0 == z2 );
-
- // (-1+2i)/(1-i) == ((-1+2i)(1+i)) / ((1-i)(1+i))
- // (-1+2i)(1+i) == -3 + i
- complex_type z3 (-1.0, 2.0);
- complex_type z4 (1.0, -1.0);
- complex_type z5 (-3.0, 1.0);
- ASSERT_TRUE(z3 * Kokkos::conj (z4) == z5 );
-
- // Test division of a complex number by a complex number.
- // This assumes that RealType is a floating-point type.
- complex_type z6 (Kokkos::real (z5) / 2.0,
- Kokkos::imag (z5) / 2.0);
-
- complex_type z7 = z3 / z4;
- ASSERT_TRUE( z7 == z6 );
- }
-
- template <typename RealType>
- void testOutsideKernel () {
- testComplexConstructors<RealType> ();
- testPlus<RealType> ();
- testTimes<RealType> ();
- testDivide<RealType> ();
- }
-
-
- template<typename RealType, typename Device>
- void testCreateView () {
- typedef Kokkos::complex<RealType> complex_type;
- Kokkos::View<complex_type*, Device> x ("x", 10);
- ASSERT_TRUE( x.dimension_0 () == 10 );
-
- // Test that View assignment works.
- Kokkos::View<complex_type*, Device> x_nonconst = x;
- Kokkos::View<const complex_type*, Device> x_const = x;
- }
-
- template<typename RealType, typename Device>
- class Fill {
- public:
- typedef typename Device::execution_space execution_space;
-
- typedef Kokkos::View<Kokkos::complex<RealType>*, Device> view_type;
- typedef typename view_type::size_type size_type;
-
- KOKKOS_INLINE_FUNCTION
- void operator () (const size_type i) const {
- x_(i) = val_;
- }
-
- Fill (const view_type& x, const Kokkos::complex<RealType>& val) :
- x_ (x), val_ (val)
- {}
-
- private:
- view_type x_;
- const Kokkos::complex<RealType> val_;
- };
-
- template<typename RealType, typename Device>
- class Sum {
- public:
- typedef typename Device::execution_space execution_space;
-
- typedef Kokkos::View<const Kokkos::complex<RealType>*, Device> view_type;
- typedef typename view_type::size_type size_type;
- typedef Kokkos::complex<RealType> value_type;
-
- KOKKOS_INLINE_FUNCTION
- void operator () (const size_type i, Kokkos::complex<RealType>& sum) const {
- sum += x_(i);
- }
-
- Sum (const view_type& x) : x_ (x) {}
-
- private:
- view_type x_;
- };
-
- template<typename RealType, typename Device>
- void testInsideKernel () {
- typedef Kokkos::complex<RealType> complex_type;
- typedef Kokkos::View<complex_type*, Device> view_type;
- typedef typename view_type::size_type size_type;
-
- const size_type N = 1000;
- view_type x ("x", N);
- ASSERT_TRUE( x.dimension_0 () == N );
-
- // Kokkos::parallel_reduce (N, [=] (const size_type i, complex_type& result) {
- // result += x[i];
- // });
-
- Kokkos::parallel_for (N, Fill<RealType, Device> (x, complex_type (1.0, -1.0)));
-
- complex_type sum;
- Kokkos::parallel_reduce (N, Sum<RealType, Device> (x), sum);
-
- ASSERT_TRUE( sum.real () == 1000.0 && sum.imag () == -1000.0 );
- }
-} // namespace Impl
-
-
-template <typename Device>
-void testComplex ()
-{
- Impl::testOutsideKernel<float> ();
- Impl::testOutsideKernel<double> ();
-
- Impl::testCreateView<float, Device> ();
- Impl::testCreateView<double, Device> ();
-
- Impl::testInsideKernel<float, Device> ();
- Impl::testInsideKernel<double, Device> ();
-}
-
-
-} // namespace Test
-
-#endif // KOKKOS_TEST_COMPLEX_HPP
diff --git a/lib/kokkos/containers/unit_tests/TestCuda.cpp b/lib/kokkos/containers/unit_tests/TestCuda.cpp
index 1ca06150ffae8176f8fb6f5b5296067786afd08c..5a78a5de9e228fe26a113e2af40876d8f05d4464 100644
--- a/lib/kokkos/containers/unit_tests/TestCuda.cpp
+++ b/lib/kokkos/containers/unit_tests/TestCuda.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,14 +36,17 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+
#include <iostream>
#include <iomanip>
-#include <stdint.h>
+#include <cstdint>
#include <gtest/gtest.h>
@@ -69,7 +72,6 @@
//----------------------------------------------------------------------------
-#ifdef KOKKOS_ENABLE_CUDA
namespace Test {
@@ -237,5 +239,7 @@ TEST_F(cuda, ErrorReporter)
}
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTCUDA_PREVENT_EMPTY_LINK_ERROR() {}
#endif /* #ifdef KOKKOS_ENABLE_CUDA */
diff --git a/lib/kokkos/containers/unit_tests/TestDualView.hpp b/lib/kokkos/containers/unit_tests/TestDualView.hpp
index e72c69f7d41cf7d493becfcbb863e5f1d9f6679f..16891d4b1d9cf4d7bd363c3e2b930d8dff641d60 100644
--- a/lib/kokkos/containers/unit_tests/TestDualView.hpp
+++ b/lib/kokkos/containers/unit_tests/TestDualView.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -119,3 +119,4 @@ void test_dualview_combinations(unsigned int size)
} // namespace Test
#endif //KOKKOS_TEST_UNORDERED_MAP_HPP
+
diff --git a/lib/kokkos/containers/unit_tests/TestDynamicView.hpp b/lib/kokkos/containers/unit_tests/TestDynamicView.hpp
index beb07bd791cf162c31706b1eeaf31a4c25c91ba5..a7ae15921f9e521a796a3ab309dff86bddbf967f 100644
--- a/lib/kokkos/containers/unit_tests/TestDynamicView.hpp
+++ b/lib/kokkos/containers/unit_tests/TestDynamicView.hpp
@@ -61,7 +61,7 @@ struct TestDynamicView
typedef typename Space::execution_space execution_space ;
typedef typename Space::memory_space memory_space ;
- typedef Kokkos::Experimental::MemoryPool<typename Space::device_type> memory_pool_type;
+ typedef Kokkos::MemoryPool<typename Space::device_type> memory_pool_type;
typedef Kokkos::Experimental::DynamicView<Scalar*,Space> view_type;
typedef typename view_type::const_type const_view_type ;
@@ -131,7 +131,12 @@ struct TestDynamicView
// printf("TestDynamicView::run(%d) construct memory pool\n",arg_total_size);
- memory_pool_type pool( memory_space() , arg_total_size * sizeof(Scalar) * 1.2 );
+ memory_pool_type pool( memory_space()
+ , arg_total_size * sizeof(Scalar) * 1.2
+ , 500 /* min block size in bytes */
+ , 30000 /* max block size in bytes */
+ , 1000000 /* min superblock size in bytes */
+ );
// printf("TestDynamicView::run(%d) construct dynamic view\n",arg_total_size);
diff --git a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
index cc206b80f4fed1c10c7314a471f02d867317eeef..17aa230d53e8aab952118d76b2714ecd5d8b2b7b 100644
--- a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
+++ b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -225,3 +225,4 @@ struct ErrorReporterDriverNativeOpenMP : public ErrorReporterDriverBase<Kokkos::
} // namespace Test
#endif // #ifndef KOKKOS_TEST_ERROR_REPORTING_HPP
+
diff --git a/lib/kokkos/containers/unit_tests/TestOpenMP.cpp b/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
index d96d0c667d73f111d31699568881281d98a10390..2448bd077b3f06c04144b264a661a384656552db 100644
--- a/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
+++ b/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,14 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_OPENMP
+
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
@@ -56,7 +59,6 @@
#include <TestVector.hpp>
#include <TestDualView.hpp>
#include <TestDynamicView.hpp>
-#include <TestComplex.hpp>
#include <Kokkos_DynRankView.hpp>
#include <TestDynViewAPI.hpp>
@@ -68,7 +70,6 @@
namespace Test {
-#ifdef KOKKOS_ENABLE_OPENMP
class openmp : public ::testing::Test {
protected:
static void SetUpTestCase()
@@ -91,11 +92,6 @@ protected:
}
};
-TEST_F( openmp, complex )
-{
- testComplex<Kokkos::OpenMP> ();
-}
-
TEST_F( openmp, dyn_view_api) {
TestDynViewAPI< double , Kokkos::OpenMP >();
}
@@ -172,7 +168,6 @@ OPENMP_DUALVIEW_COMBINE_TEST( 10 )
#undef OPENMP_DEEP_COPY
#undef OPENMP_VECTOR_COMBINE_TEST
#undef OPENMP_DUALVIEW_COMBINE_TEST
-#endif
TEST_F( openmp , dynamic_view )
@@ -204,3 +199,7 @@ TEST_F(openmp, ErrorReporterNativeOpenMP)
} // namespace test
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTOPENMP_PREVENT_EMPTY_LINK_ERROR() {}
+#endif
+
diff --git a/lib/kokkos/containers/unit_tests/TestSerial.cpp b/lib/kokkos/containers/unit_tests/TestSerial.cpp
index 51fbd503c788dfcbd011ac326f74535e50932b65..06c4d9f6ed0f4d97abb3828c3983058ea09c497b 100644
--- a/lib/kokkos/containers/unit_tests/TestSerial.cpp
+++ b/lib/kokkos/containers/unit_tests/TestSerial.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,19 +36,18 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_SERIAL
+
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
-#if ! defined(KOKKOS_ENABLE_SERIAL)
-# error "It doesn't make sense to build this file unless the Kokkos::Serial device is enabled. If you see this message, it probably means that there is an error in Kokkos' CMake build infrastructure."
-#else
-
#include <Kokkos_Bitset.hpp>
#include <Kokkos_UnorderedMap.hpp>
#include <Kokkos_Vector.hpp>
@@ -59,7 +58,6 @@
#include <TestVector.hpp>
#include <TestDualView.hpp>
#include <TestDynamicView.hpp>
-#include <TestComplex.hpp>
#include <iomanip>
@@ -105,11 +103,6 @@ TEST_F( serial , staticcrsgraph )
TestStaticCrsGraph::run_test_graph3< Kokkos::Serial >(75, 100000);
}
-TEST_F( serial, complex )
-{
- testComplex<Kokkos::Serial> ();
-}
-
TEST_F( serial, bitset )
{
test_bitset<Kokkos::Serial> ();
@@ -190,6 +183,7 @@ TEST_F(serial, ErrorReporter)
} // namespace Test
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTSERIAL_PREVENT_EMPTY_LINK_ERROR() {}
#endif // KOKKOS_ENABLE_SERIAL
-
diff --git a/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp b/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp
index 09cb84b166e908260b969b7eb453167f8d06eddb..cccb304ec0387c3e2b2998511db9f680cffd72b2 100644
--- a/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp
+++ b/lib/kokkos/containers/unit_tests/TestStaticCrsGraph.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -184,4 +184,3 @@ void run_test_graph3(size_t B, size_t N)
}
} /* namespace TestStaticCrsGraph */
-
diff --git a/lib/kokkos/containers/unit_tests/TestThreads.cpp b/lib/kokkos/containers/unit_tests/TestThreads.cpp
index 4f352b38220ebb96a417cabbca387359abe8ad1d..938ec88e90f7924c61d20888a4cbc8dcddfef4bf 100644
--- a/lib/kokkos/containers/unit_tests/TestThreads.cpp
+++ b/lib/kokkos/containers/unit_tests/TestThreads.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,17 +36,18 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_THREADS
+
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
-#if defined( KOKKOS_ENABLE_PTHREAD )
-
#include <Kokkos_Bitset.hpp>
#include <Kokkos_UnorderedMap.hpp>
@@ -201,6 +202,7 @@ TEST_F(threads, ErrorReporter)
} // namespace Test
-
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) */
+#else
+void KOKKOS_CONTAINERS_UNIT_TESTS_TESTTHREADS_PREVENT_EMPTY_LINK_ERROR() {}
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
index ff0328548dee0a3458faa82ab44a16e5a081d29b..becaac198cdf679ddb596cdd529327647c3a666d 100644
--- a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
+++ b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,7 +35,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
@@ -311,3 +311,4 @@ void test_deep_copy( uint32_t num_nodes )
} // namespace Test
#endif //KOKKOS_TEST_UNORDERED_MAP_HPP
+
diff --git a/lib/kokkos/containers/unit_tests/TestVector.hpp b/lib/kokkos/containers/unit_tests/TestVector.hpp
index f9f4564898edf32e0030d0ca135ff9f43909f397..2abf20f6391b87168c3306377863d920b82546c3 100644
--- a/lib/kokkos/containers/unit_tests/TestVector.hpp
+++ b/lib/kokkos/containers/unit_tests/TestVector.hpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,7 +35,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
@@ -129,3 +129,4 @@ void test_vector_combinations(unsigned int size)
} // namespace Test
#endif //KOKKOS_TEST_UNORDERED_MAP_HPP
+
diff --git a/lib/kokkos/core/cmake/KokkosCore_config.h.in b/lib/kokkos/core/cmake/KokkosCore_config.h.in
index a71e60f20742edd8417365bb99c45f172dc5b218..621cd54e1c84d954bd32bf69cbe7feeeba77947d 100644
--- a/lib/kokkos/core/cmake/KokkosCore_config.h.in
+++ b/lib/kokkos/core/cmake/KokkosCore_config.h.in
@@ -1,15 +1,38 @@
-#ifndef KOKKOS_CORE_CONFIG_H
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
#define KOKKOS_CORE_CONFIG_H
+#endif
/* The trivial 'src/build_common.sh' creates a config
* that must stay in sync with this file.
*/
#cmakedefine KOKKOS_FOR_SIERRA
-#if !defined( KOKKOS_FOR_SIERRA )
+#ifndef KOKKOS_FOR_SIERRA
-#cmakedefine KOKKOS_HAVE_MPI
#cmakedefine KOKKOS_HAVE_CUDA
+#cmakedefine KOKKOS_HAVE_OPENMP
+#cmakedefine KOKKOS_HAVE_PTHREAD
+#cmakedefine KOKKOS_HAVE_QTHREADS
+#cmakedefine KOKKOS_HAVE_SERIAL
+#cmakedefine KOKKOS_HAVE_Winthread
+
+#cmakedefine KOKKOS_HAVE_HWLOC
+#cmakedefine KOKKOS_ENABLE_HBWSPACE
+#cmakedefine KOKKOS_ENABLE_LIBRT
+
+#cmakedefine KOKKOS_HAVE_DEBUG
+#cmakedefine KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
+#cmakedefine KOKKOS_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK
+#cmakedefine KOKKOS_ENABLE_PROFILING
+#cmakedefine KOKKOS_ENABLE_PROFILING_LOAD_PRINT
+
+#cmakedefine KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
+
+#ifdef KOKKOS_HAVE_CUDA
+
+#cmakedefine KOKKOS_ENABLE_CUDA_LDG_INTRINSIC
// mfh 16 Sep 2014: If passed in on the command line, that overrides
// any value of KOKKOS_USE_CUDA_UVM here. Doing this should prevent build
@@ -23,26 +46,8 @@
// hesitate to do that now, because I'm not sure if all the files are
// including KokkosCore_config.h (or a header file that includes it) like
// they should.
-
-#if ! defined(KOKKOS_USE_CUDA_UVM)
+#ifndef KOKKOS_USE_CUDA_UVM
#cmakedefine KOKKOS_USE_CUDA_UVM
-#endif // ! defined(KOKKOS_USE_CUDA_UVM)
-
-#cmakedefine KOKKOS_HAVE_PTHREAD
-#cmakedefine KOKKOS_HAVE_SERIAL
-#cmakedefine KOKKOS_HAVE_QTHREADS
-#cmakedefine KOKKOS_HAVE_Winthread
-#cmakedefine KOKKOS_HAVE_OPENMP
-#cmakedefine KOKKOS_HAVE_HWLOC
-#cmakedefine KOKKOS_HAVE_DEBUG
-#cmakedefine KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK
-#cmakedefine KOKKOS_HAVE_CXX11
-#cmakedefine KOKKOS_HAVE_CUSPARSE
-#cmakedefine KOKKOS_ENABLE_PROFILING_INTERNAL
-#ifdef KOKKOS_ENABLE_PROFILING_INTERNAL
-#define KOKKOS_ENABLE_PROFILING 1
-#else
-#define KOKKOS_ENABLE_PROFILING 0
#endif
#cmakedefine KOKKOS_HAVE_CUDA_RDC
@@ -55,13 +60,51 @@
#define KOKKOS_CUDA_USE_LAMBDA 1
#endif
+#endif
+
+#cmakedefine KOKKOS_CUDA_CLANG_WORKAROUND
+
+#ifndef __CUDA_ARCH__
+#cmakedefine KOKKOS_ENABLE_ISA_X86_64
+#cmakedefine KOKKOS_ENABLE_ISA_KNC
+#cmakedefine KOKKOS_ENABLE_ISA_POWERPCLE
+#endif
+
+#cmakedefine KOKKOS_ARCH_ARMV80 1
+#cmakedefine KOKKOS_ARCH_ARMV81 1
+#cmakedefine KOKKOS_ARCH_ARMV8_THUNDERX 1
+#cmakedefine KOKKOS_ARCH_AVX 1
+#cmakedefine KOKKOS_ARCH_AVX2 1
+#cmakedefine KOKKOS_ARCH_AVX512MIC 1
+#cmakedefine KOKKOS_ARCH_AVX512XEON 1
+#cmakedefine KOKKOS_ARCH_KNC 1
+#cmakedefine KOKKOS_ARCH_POWER8 1
+#cmakedefine KOKKOS_ARCH_POWER9 1
+#cmakedefine KOKKOS_ARCH_KEPLER 1
+#cmakedefine KOKKOS_ARCH_KEPLER30 1
+#cmakedefine KOKKOS_ARCH_KEPLER32 1
+#cmakedefine KOKKOS_ARCH_KEPLER35 1
+#cmakedefine KOKKOS_ARCH_KEPLER37 1
+#cmakedefine KOKKOS_ARCH_MAXWELL 1
+#cmakedefine KOKKOS_ARCH_MAXWELL50 1
+#cmakedefine KOKKOS_ARCH_MAXWELL52 1
+#cmakedefine KOKKOS_ARCH_MAXWELL53 1
+#cmakedefine KOKKOS_ARCH_PASCAL 1
+#cmakedefine KOKKOS_ARCH_PASCAL60 1
+#cmakedefine KOKKOS_ARCH_PASCAL61 1
+
// Don't forbid users from defining this macro on the command line,
// but still make sure that CMake logic can control its definition.
-#if ! defined(KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA)
+#ifndef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
#cmakedefine KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA 1
-#endif // KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
+#endif
+// TODO: These are currently not used in Kokkos. Should they be removed?
+#cmakedefine KOKKOS_HAVE_MPI
+#cmakedefine KOKKOS_HAVE_CUSPARSE
+
+// TODO: No longer options in Kokkos. Need to be removed.
#cmakedefine KOKKOS_USING_DEPRECATED_VIEW
+#cmakedefine KOKKOS_HAVE_CXX11
#endif // KOKKOS_FOR_SIERRA
-#endif // KOKKOS_CORE_CONFIG_H
diff --git a/lib/kokkos/core/perf_test/CMakeLists.txt b/lib/kokkos/core/perf_test/CMakeLists.txt
index cae52f1409e43a8adf9046855cc77b24f2dadce7..9f19a2a73eaeb180b09c90db17aec35bce3c5804 100644
--- a/lib/kokkos/core/perf_test/CMakeLists.txt
+++ b/lib/kokkos/core/perf_test/CMakeLists.txt
@@ -1,11 +1,18 @@
-INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINRARY_DIR})
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR})
+# warning: PerfTest_CustomReduction.cpp uses
+# ../../algorithms/src/Kokkos_Random.hpp
+# we'll just allow it to be included, but note
+# that in TriBITS KokkosAlgorithms can be disabled...
+INCLUDE_DIRECTORIES("${CMAKE_CURRENT_SOURCE_DIR}/../../algorithms/src")
+
SET(SOURCES
PerfTestMain.cpp
- PerfTestHost.cpp
- PerfTestCuda.cpp
+ PerfTestGramSchmidt.cpp
+ PerfTestHexGrad.cpp
+ PerfTest_CustomReduction.cpp
)
# Per #374, we always want to build this test, but we only want to run
diff --git a/lib/kokkos/core/perf_test/Makefile b/lib/kokkos/core/perf_test/Makefile
index 3a0ad2d4c16a4e16d73e91eec131ee092bf9f47e..f59e7bbe1c1c377f8d23aa2760323d48bbc6bafe 100644
--- a/lib/kokkos/core/perf_test/Makefile
+++ b/lib/kokkos/core/perf_test/Makefile
@@ -8,12 +8,14 @@ default: build_all
echo "End Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
- CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+ CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
+ KOKKOS_CUDA_OPTIONS=enable_lambda
else
CXX = g++
endif
-CXXFLAGS = -O3
+CXXFLAGS = -O3
+#CXXFLAGS += -DGENERIC_REDUCER
LINK ?= $(CXX)
LDFLAGS ?= -lpthread
@@ -21,23 +23,49 @@ include $(KOKKOS_PATH)/Makefile.kokkos
KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/core/perf_test
-TEST_TARGETS =
-TARGETS =
+TEST_TARGETS =
+TARGETS =
-OBJ_PERF = PerfTestHost.o PerfTestCuda.o PerfTestMain.o gtest-all.o
+#
+
+OBJ_PERF = PerfTestMain.o gtest-all.o
+OBJ_PERF += PerfTestGramSchmidt.o
+OBJ_PERF += PerfTestHexGrad.o
+OBJ_PERF += PerfTest_CustomReduction.o
TARGETS += KokkosCore_PerformanceTest
TEST_TARGETS += test-performance
+#
+
OBJ_ATOMICS = test_atomic.o
TARGETS += KokkosCore_PerformanceTest_Atomics
TEST_TARGETS += test-atomic
+#
+
+OBJ_MEMPOOL = test_mempool.o
+TARGETS += KokkosCore_PerformanceTest_Mempool
+TEST_TARGETS += test-mempool
+
+#
+
+OBJ_TASKDAG = test_taskdag.o
+TARGETS += KokkosCore_PerformanceTest_TaskDAG
+TEST_TARGETS += test-taskdag
+
+#
KokkosCore_PerformanceTest: $(OBJ_PERF) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_PERF) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest
+ $(LINK) $(EXTRA_PATH) $(OBJ_PERF) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_PerformanceTest
KokkosCore_PerformanceTest_Atomics: $(OBJ_ATOMICS) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_ATOMICS) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest_Atomics
+ $(LINK) $(EXTRA_PATH) $(OBJ_ATOMICS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_PerformanceTest_Atomics
+
+KokkosCore_PerformanceTest_Mempool: $(OBJ_MEMPOOL) $(KOKKOS_LINK_DEPENDS)
+ $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_MEMPOOL) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest_Mempool
+
+KokkosCore_PerformanceTest_TaskDAG: $(OBJ_TASKDAG) $(KOKKOS_LINK_DEPENDS)
+ $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_TASKDAG) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_PerformanceTest_TaskDAG
test-performance: KokkosCore_PerformanceTest
./KokkosCore_PerformanceTest
@@ -45,12 +73,18 @@ test-performance: KokkosCore_PerformanceTest
test-atomic: KokkosCore_PerformanceTest_Atomics
./KokkosCore_PerformanceTest_Atomics
+test-mempool: KokkosCore_PerformanceTest_Mempool
+ ./KokkosCore_PerformanceTest_Mempool
+
+test-taskdag: KokkosCore_PerformanceTest_TaskDAG
+ ./KokkosCore_PerformanceTest_TaskDAG
+
build_all: $(TARGETS)
test: $(TEST_TARGETS)
-clean: kokkos-clean
+clean: kokkos-clean
rm -f *.o $(TARGETS)
# Compilation rules
@@ -58,5 +92,6 @@ clean: kokkos-clean
%.o:%.cpp $(KOKKOS_CPP_DEPENDS)
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $<
-gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
+gtest-all.o:$(GTEST_PATH)/gtest/gtest-all.cc
$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $(GTEST_PATH)/gtest/gtest-all.cc
+
diff --git a/lib/kokkos/core/perf_test/PerfTestCuda.cpp b/lib/kokkos/core/perf_test/PerfTestCuda.cpp
deleted file mode 100644
index 65ce61fb53b9e5d8025f1f6f59e8ecf194ec45f0..0000000000000000000000000000000000000000
--- a/lib/kokkos/core/perf_test/PerfTestCuda.cpp
+++ /dev/null
@@ -1,199 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-// Kokkos v. 2.0
-// Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <iostream>
-#include <iomanip>
-#include <algorithm>
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if defined( KOKKOS_ENABLE_CUDA )
-
-#include <impl/Kokkos_Timer.hpp>
-
-#include <PerfTestMDRange.hpp>
-
-#include <PerfTestHexGrad.hpp>
-#include <PerfTestBlasKernels.hpp>
-#include <PerfTestGramSchmidt.hpp>
-#include <PerfTestDriver.hpp>
-
-
-namespace Test {
-
-class cuda : public ::testing::Test {
- protected:
- static void SetUpTestCase() {
- Kokkos::HostSpace::execution_space::initialize();
- Kokkos::Cuda::initialize( Kokkos::Cuda::SelectDevice(0) );
- }
- static void TearDownTestCase() {
- Kokkos::Cuda::finalize();
- Kokkos::HostSpace::execution_space::finalize();
- }
-};
-
-//TEST_F( cuda, mdrange_lr ) {
-// EXPECT_NO_THROW( (run_test_mdrange<Kokkos::Cuda , Kokkos::LayoutRight>( 5, 8, "Kokkos::Cuda" )) );
-//}
-
-//TEST_F( cuda, mdrange_ll ) {
-// EXPECT_NO_THROW( (run_test_mdrange<Kokkos::Cuda , Kokkos::LayoutLeft>( 5, 8, "Kokkos::Cuda" )) );
-//}
-
-TEST_F( cuda, hexgrad )
-{
- EXPECT_NO_THROW( run_test_hexgrad< Kokkos::Cuda >( 10 , 20, "Kokkos::Cuda" ) );
-}
-
-TEST_F( cuda, gramschmidt )
-{
- EXPECT_NO_THROW( run_test_gramschmidt< Kokkos::Cuda >( 10 , 20, "Kokkos::Cuda" ) );
-}
-
-namespace {
-
-template <typename T>
-struct TextureFetch
-{
- typedef Kokkos::View< T *, Kokkos::CudaSpace> array_type;
- typedef Kokkos::View< const T *, Kokkos::CudaSpace, Kokkos::MemoryRandomAccess> const_array_type;
- typedef Kokkos::View< int *, Kokkos::CudaSpace> index_array_type;
- typedef Kokkos::View< const int *, Kokkos::CudaSpace> const_index_array_type;
-
- struct FillArray
- {
- array_type m_array;
- FillArray( const array_type & array )
- : m_array(array)
- {}
-
- void apply() const
- {
- Kokkos::parallel_for( Kokkos::RangePolicy<Kokkos::Cuda,int>(0,m_array.dimension_0()), *this);
- }
-
- KOKKOS_INLINE_FUNCTION
- void operator()(int i) const { m_array(i) = i; }
- };
-
- struct RandomIndexes
- {
- index_array_type m_indexes;
- typename index_array_type::HostMirror m_host_indexes;
- RandomIndexes( const index_array_type & indexes)
- : m_indexes(indexes)
- , m_host_indexes(Kokkos::create_mirror(m_indexes))
- {}
-
- void apply() const
- {
- Kokkos::parallel_for( Kokkos::RangePolicy<Kokkos::HostSpace::execution_space,int>(0,m_host_indexes.dimension_0()), *this);
- //random shuffle
- Kokkos::HostSpace::execution_space::fence();
- std::random_shuffle(m_host_indexes.ptr_on_device(), m_host_indexes.ptr_on_device() + m_host_indexes.dimension_0());
- Kokkos::deep_copy(m_indexes,m_host_indexes);
- }
-
- KOKKOS_INLINE_FUNCTION
- void operator()(int i) const { m_host_indexes(i) = i; }
- };
-
- struct RandomReduce
- {
- const_array_type m_array;
- const_index_array_type m_indexes;
- RandomReduce( const const_array_type & array, const const_index_array_type & indexes)
- : m_array(array)
- , m_indexes(indexes)
- {}
-
- void apply(T & reduce) const
- {
- Kokkos::parallel_reduce( Kokkos::RangePolicy<Kokkos::Cuda,int>(0,m_array.dimension_0()), *this, reduce);
- }
-
- KOKKOS_INLINE_FUNCTION
- void operator()(int i, T & reduce) const
- { reduce += m_array(m_indexes(i)); }
- };
-
- static void run(int size, double & reduce_time, T &reduce)
- {
- array_type array("array",size);
- index_array_type indexes("indexes",size);
-
- { FillArray f(array); f.apply(); }
- { RandomIndexes f(indexes); f.apply(); }
-
- Kokkos::Cuda::fence();
-
- Kokkos::Timer timer;
- for (int j=0; j<10; ++j) {
- RandomReduce f(array,indexes);
- f.apply(reduce);
- }
- Kokkos::Cuda::fence();
- reduce_time = timer.seconds();
- }
-};
-
-} // unnamed namespace
-
-TEST_F( cuda, texture_double )
-{
- printf("Random reduce of double through texture fetch\n");
- for (int i=1; i<=26; ++i) {
- int size = 1<<i;
- double time = 0;
- double reduce = 0;
- TextureFetch<double>::run(size,time,reduce);
- printf(" time = %1.3e size = 2^%d\n", time, i);
- }
-}
-
-} // namespace Test
-
-#endif /* #if defined( KOKKOS_ENABLE_CUDA ) */
-
diff --git a/lib/kokkos/core/perf_test/PerfTestDriver.hpp b/lib/kokkos/core/perf_test/PerfTestDriver.hpp
index 4732c3275a7f92cf1b1fc8f4d457c059ceb0679e..190fdb91422966cf55ec7c99e7df3a0fb6cfd94c 100644
--- a/lib/kokkos/core/perf_test/PerfTestDriver.hpp
+++ b/lib/kokkos/core/perf_test/PerfTestDriver.hpp
@@ -398,91 +398,5 @@ void run_test_mdrange( int exp_beg , int exp_end, const char deviceTypeName[], i
}
-template< class DeviceType >
-void run_test_hexgrad( int exp_beg , int exp_end, const char deviceTypeName[] )
-{
- std::string label_hexgrad ;
- label_hexgrad.append( "\"HexGrad< double , " );
- // mfh 06 Jun 2013: This only appends "DeviceType" (literally) to
- // the string, not the actual name of the device type. Thus, I've
- // modified the function to take the name of the device type.
- //
- //label_hexgrad.append( KOKKOS_MACRO_TO_STRING( DeviceType ) );
- label_hexgrad.append( deviceTypeName );
- label_hexgrad.append( " >\"" );
-
- for (int i = exp_beg ; i < exp_end ; ++i) {
- double min_seconds = 0.0 ;
- double max_seconds = 0.0 ;
- double avg_seconds = 0.0 ;
-
- const int parallel_work_length = 1<<i;
-
- for ( int j = 0 ; j < NUMBER_OF_TRIALS ; ++j ) {
- const double seconds = HexGrad< DeviceType >::test(parallel_work_length) ;
-
- if ( 0 == j ) {
- min_seconds = seconds ;
- max_seconds = seconds ;
- }
- else {
- if ( seconds < min_seconds ) min_seconds = seconds ;
- if ( seconds > max_seconds ) max_seconds = seconds ;
- }
- avg_seconds += seconds ;
- }
- avg_seconds /= NUMBER_OF_TRIALS ;
-
- std::cout << label_hexgrad
- << " , " << parallel_work_length
- << " , " << min_seconds
- << " , " << ( min_seconds / parallel_work_length )
- << std::endl ;
- }
-}
-
-template< class DeviceType >
-void run_test_gramschmidt( int exp_beg , int exp_end, const char deviceTypeName[] )
-{
- std::string label_gramschmidt ;
- label_gramschmidt.append( "\"GramSchmidt< double , " );
- // mfh 06 Jun 2013: This only appends "DeviceType" (literally) to
- // the string, not the actual name of the device type. Thus, I've
- // modified the function to take the name of the device type.
- //
- //label_gramschmidt.append( KOKKOS_MACRO_TO_STRING( DeviceType ) );
- label_gramschmidt.append( deviceTypeName );
- label_gramschmidt.append( " >\"" );
-
- for (int i = exp_beg ; i < exp_end ; ++i) {
- double min_seconds = 0.0 ;
- double max_seconds = 0.0 ;
- double avg_seconds = 0.0 ;
-
- const int parallel_work_length = 1<<i;
-
- for ( int j = 0 ; j < NUMBER_OF_TRIALS ; ++j ) {
- const double seconds = ModifiedGramSchmidt< double , DeviceType >::test(parallel_work_length, 32 ) ;
-
- if ( 0 == j ) {
- min_seconds = seconds ;
- max_seconds = seconds ;
- }
- else {
- if ( seconds < min_seconds ) min_seconds = seconds ;
- if ( seconds > max_seconds ) max_seconds = seconds ;
- }
- avg_seconds += seconds ;
- }
- avg_seconds /= NUMBER_OF_TRIALS ;
-
- std::cout << label_gramschmidt
- << " , " << parallel_work_length
- << " , " << min_seconds
- << " , " << ( min_seconds / parallel_work_length )
- << std::endl ;
- }
-}
-
}
diff --git a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.hpp b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp
similarity index 78%
rename from lib/kokkos/core/perf_test/PerfTestGramSchmidt.hpp
rename to lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp
index 516696b141d22ab5ac0662ef2c6d78fae8c9b8ad..56d90ed89089f872e4431e38540031f001fb2031 100644
--- a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.hpp
+++ b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp
@@ -41,6 +41,10 @@
//@HEADER
*/
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <PerfTest_Category.hpp>
+
#include <cmath>
#include <PerfTestBlasKernels.hpp>
@@ -70,7 +74,7 @@ struct InvNorm2 : public Kokkos::DotSingle< VectorView > {
KOKKOS_INLINE_FUNCTION
void final( value_type & result ) const
{
- result = sqrt( result );
+ result = std::sqrt( result );
Rjj() = result ;
inv() = ( 0 < result ) ? 1.0 / result : 0 ;
}
@@ -157,7 +161,7 @@ struct ModifiedGramSchmidt
for ( size_type j = 0 ; j < count ; ++j ) {
// Reduction : tmp = dot( Q(:,j) , Q(:,j) );
- // PostProcess : tmp = sqrt( tmp ); R(j,j) = tmp ; tmp = 1 / tmp ;
+ // PostProcess : tmp = std::sqrt( tmp ); R(j,j) = tmp ; tmp = 1 / tmp ;
const vector_type Qj = Kokkos::subview( Q_ , Kokkos::ALL() , j );
const value_view Rjj = Kokkos::subview( R_ , j , j );
@@ -222,5 +226,58 @@ struct ModifiedGramSchmidt
}
};
+template< class DeviceType >
+void run_test_gramschmidt( int exp_beg , int exp_end, int num_trials, const char deviceTypeName[] )
+{
+ std::string label_gramschmidt ;
+ label_gramschmidt.append( "\"GramSchmidt< double , " );
+ label_gramschmidt.append( deviceTypeName );
+ label_gramschmidt.append( " >\"" );
+
+ for (int i = exp_beg ; i < exp_end ; ++i) {
+ double min_seconds = 0.0 ;
+ double max_seconds = 0.0 ;
+ double avg_seconds = 0.0 ;
+
+ const int parallel_work_length = 1<<i;
+
+ for ( int j = 0 ; j < num_trials ; ++j ) {
+ const double seconds = ModifiedGramSchmidt< double , DeviceType >::test(parallel_work_length, 32 ) ;
+
+ if ( 0 == j ) {
+ min_seconds = seconds ;
+ max_seconds = seconds ;
+ }
+ else {
+ if ( seconds < min_seconds ) min_seconds = seconds ;
+ if ( seconds > max_seconds ) max_seconds = seconds ;
+ }
+ avg_seconds += seconds ;
+ }
+ avg_seconds /= num_trials ;
+
+ std::cout << label_gramschmidt
+ << " , " << parallel_work_length
+ << " , " << min_seconds
+ << " , " << ( min_seconds / parallel_work_length )
+ << std::endl ;
+ }
+}
+
+TEST_F( default_exec, gramschmidt ) {
+ int exp_beg = 10;
+ int exp_end = 20;
+ int num_trials = 5;
+
+ if(command_line_num_args()>1)
+ exp_beg = atoi(command_line_arg(1));
+ if(command_line_num_args()>2)
+ exp_end = atoi(command_line_arg(2));
+ if(command_line_num_args()>3)
+ num_trials = atoi(command_line_arg(3));
+
+ EXPECT_NO_THROW(run_test_gramschmidt< Kokkos::DefaultExecutionSpace>( exp_beg, exp_end, num_trials, Kokkos::DefaultExecutionSpace::name() ));
+}
+
}
diff --git a/lib/kokkos/core/perf_test/PerfTestHexGrad.hpp b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp
similarity index 83%
rename from lib/kokkos/core/perf_test/PerfTestHexGrad.hpp
rename to lib/kokkos/core/perf_test/PerfTestHexGrad.cpp
index ed5371f29c4db0fc2af4613d301006b1e96a0f28..7d5067a22c97f1351922b053a54337a594119119 100644
--- a/lib/kokkos/core/perf_test/PerfTestHexGrad.hpp
+++ b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp
@@ -41,6 +41,10 @@
//@HEADER
*/
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <PerfTest_Category.hpp>
+
namespace Test {
template< class DeviceType ,
@@ -264,5 +268,58 @@ struct HexGrad
}
};
+template< class DeviceType >
+void run_test_hexgrad( int exp_beg , int exp_end, int num_trials, const char deviceTypeName[] )
+{
+ std::string label_hexgrad ;
+ label_hexgrad.append( "\"HexGrad< double , " );
+ label_hexgrad.append( deviceTypeName );
+ label_hexgrad.append( " >\"" );
+
+ for (int i = exp_beg ; i < exp_end ; ++i) {
+ double min_seconds = 0.0 ;
+ double max_seconds = 0.0 ;
+ double avg_seconds = 0.0 ;
+
+ const int parallel_work_length = 1<<i;
+
+ for ( int j = 0 ; j < num_trials ; ++j ) {
+ const double seconds = HexGrad< DeviceType >::test(parallel_work_length) ;
+
+ if ( 0 == j ) {
+ min_seconds = seconds ;
+ max_seconds = seconds ;
+ }
+ else {
+ if ( seconds < min_seconds ) min_seconds = seconds ;
+ if ( seconds > max_seconds ) max_seconds = seconds ;
+ }
+ avg_seconds += seconds ;
+ }
+ avg_seconds /= num_trials ;
+
+ std::cout << label_hexgrad
+ << " , " << parallel_work_length
+ << " , " << min_seconds
+ << " , " << ( min_seconds / parallel_work_length )
+ << std::endl ;
+ }
+}
+
+TEST_F( default_exec, hexgrad ) {
+ int exp_beg = 10;
+ int exp_end = 20;
+ int num_trials = 5;
+
+ if(command_line_num_args()>1)
+ exp_beg = atoi(command_line_arg(1));
+ if(command_line_num_args()>2)
+ exp_end = atoi(command_line_arg(2));
+ if(command_line_num_args()>3)
+ num_trials = atoi(command_line_arg(3));
+
+ EXPECT_NO_THROW(run_test_hexgrad< Kokkos::DefaultExecutionSpace >( exp_beg, exp_end, num_trials, Kokkos::DefaultExecutionSpace::name() ));
+}
+
}
diff --git a/lib/kokkos/core/perf_test/PerfTestHost.cpp b/lib/kokkos/core/perf_test/PerfTestHost.cpp
deleted file mode 100644
index 831d581109984319a4c8a61674a42a297ace443a..0000000000000000000000000000000000000000
--- a/lib/kokkos/core/perf_test/PerfTestHost.cpp
+++ /dev/null
@@ -1,125 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-// Kokkos v. 2.0
-// Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if defined( KOKKOS_ENABLE_OPENMP )
-
-typedef Kokkos::OpenMP TestHostDevice ;
-const char TestHostDeviceName[] = "Kokkos::OpenMP" ;
-
-#elif defined( KOKKOS_ENABLE_PTHREAD )
-
-typedef Kokkos::Threads TestHostDevice ;
-const char TestHostDeviceName[] = "Kokkos::Threads" ;
-
-#elif defined( KOKKOS_ENABLE_SERIAL )
-
-typedef Kokkos::Serial TestHostDevice ;
-const char TestHostDeviceName[] = "Kokkos::Serial" ;
-
-#else
-# error "You must enable at least one of the following execution spaces in order to build this test: Kokkos::Threads, Kokkos::OpenMP, or Kokkos::Serial."
-#endif
-
-#include <impl/Kokkos_Timer.hpp>
-
-#include <PerfTestMDRange.hpp>
-
-#include <PerfTestHexGrad.hpp>
-#include <PerfTestBlasKernels.hpp>
-#include <PerfTestGramSchmidt.hpp>
-#include <PerfTestDriver.hpp>
-
-//------------------------------------------------------------------------
-
-namespace Test {
-
-class host : public ::testing::Test {
-protected:
- static void SetUpTestCase()
- {
- if(Kokkos::hwloc::available()) {
- const unsigned numa_count = Kokkos::hwloc::get_available_numa_count();
- const unsigned cores_per_numa = Kokkos::hwloc::get_available_cores_per_numa();
- const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
-
- unsigned threads_count = 0 ;
-
- threads_count = std::max( 1u , numa_count )
- * std::max( 2u , cores_per_numa * threads_per_core );
-
- TestHostDevice::initialize( threads_count );
- } else {
- const unsigned thread_count = 4 ;
- TestHostDevice::initialize( thread_count );
- }
- }
-
- static void TearDownTestCase()
- {
- TestHostDevice::finalize();
- }
-};
-
-//TEST_F( host, mdrange_lr ) {
-// EXPECT_NO_THROW( (run_test_mdrange<TestHostDevice , Kokkos::LayoutRight> (5, 8, TestHostDeviceName) ) );
-//}
-
-//TEST_F( host, mdrange_ll ) {
-// EXPECT_NO_THROW( (run_test_mdrange<TestHostDevice , Kokkos::LayoutLeft> (5, 8, TestHostDeviceName) ) );
-//}
-
-TEST_F( host, hexgrad ) {
- EXPECT_NO_THROW(run_test_hexgrad< TestHostDevice>( 10, 20, TestHostDeviceName ));
-}
-
-TEST_F( host, gramschmidt ) {
- EXPECT_NO_THROW(run_test_gramschmidt< TestHostDevice>( 10, 20, TestHostDeviceName ));
-}
-
-} // namespace Test
-
-
diff --git a/lib/kokkos/core/perf_test/PerfTestMain.cpp b/lib/kokkos/core/perf_test/PerfTestMain.cpp
index ac916308292076fc27231968715518b3f5c02f80..d80cfab8b58b87825f2b114b6bf7aed909555ad7 100644
--- a/lib/kokkos/core/perf_test/PerfTestMain.cpp
+++ b/lib/kokkos/core/perf_test/PerfTestMain.cpp
@@ -42,8 +42,37 @@
*/
#include <gtest/gtest.h>
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+int command_line_num_args(int n = 0) {
+ static int n_args = 0;
+ if(n>0)
+ n_args = n;
+ return n_args;
+}
+
+const char* command_line_arg(int k, char** input_args = NULL) {
+ static char** args;
+ if(input_args != NULL)
+ args = input_args;
+ if(command_line_num_args() > k)
+ return args[k];
+ else
+ return NULL;
+}
+
+}
int main(int argc, char *argv[]) {
::testing::InitGoogleTest(&argc,argv);
- return RUN_ALL_TESTS();
+ Kokkos::initialize(argc,argv);
+
+ (void) Test::command_line_num_args(argc);
+ (void) Test::command_line_arg(0,argv);
+
+ int result = RUN_ALL_TESTS();
+
+ Kokkos::finalize();
+ return result;
}
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp b/lib/kokkos/core/perf_test/PerfTest_Category.hpp
similarity index 82%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp
rename to lib/kokkos/core/perf_test/PerfTest_Category.hpp
index 56524111aec939d0ff2b80196b5352a44f6919dd..02cee93ce9c0566d03bd2eb6686e61b0173d5ae7 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_f.cpp
+++ b/lib/kokkos/core/perf_test/PerfTest_Category.hpp
@@ -41,16 +41,28 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
namespace Test {
-TEST_F( cuda, view_api_a )
-{
- typedef Kokkos::View< const int *, Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess> > view_texture_managed;
- typedef Kokkos::View< const int *, Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess | Kokkos::Unmanaged> > view_texture_unmanaged;
+extern int command_line_num_args(int n = 0);
+extern const char* command_line_arg(int k, char** input_args = NULL);
+
+class default_exec : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
- TestViewAPI< double, Kokkos::Cuda >();
-}
+ static void TearDownTestCase() {
+ }
+};
} // namespace Test
+
+#define TEST_CATEGORY default_exec
+#define TEST_EXECSPACE Kokkos::DefaultExecutionSpace
+
+#endif
diff --git a/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp b/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..dbce1ec53725ce8c1801e331a2fe726838f89583
--- /dev/null
+++ b/lib/kokkos/core/perf_test/PerfTest_CustomReduction.cpp
@@ -0,0 +1,115 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <gtest/gtest.h>
+#include <PerfTest_Category.hpp>
+#include <Kokkos_Random.hpp>
+
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+namespace Test {
+template<class Scalar>
+void custom_reduction_test(int N, int R, int num_trials) {
+ Kokkos::Random_XorShift64_Pool<> rand_pool(183291);
+ Kokkos::View<Scalar*> a("A",N);
+ Kokkos::fill_random(a,rand_pool,1.0);
+
+ Scalar max;
+
+ // Warm up
+ Kokkos::parallel_reduce(Kokkos::TeamPolicy<>(N/1024,32), KOKKOS_LAMBDA( const Kokkos::TeamPolicy<>::member_type& team, Scalar& lmax) {
+ Scalar team_max = Scalar(0);
+ for(int rr = 0; rr<R; rr++) {
+ int i = team.league_rank();
+ Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,32), [&] (const int& j, Scalar& thread_max) {
+ Scalar t_max = Scalar(0);
+ Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,32), [&] (const int& k, Scalar& max_) {
+ const Scalar val = a((i*32 + j)*32 + k);
+ if(val>lmax) lmax = val;
+ if((k == 11) && (j==17) && (i==2)) lmax = 11.5;
+ },Kokkos::Experimental::Max<Scalar>(t_max));
+ if(t_max>thread_max) thread_max = t_max;
+ },Kokkos::Experimental::Max<Scalar>(team_max));
+ }
+ if(team_max>lmax) lmax = team_max;
+ },Kokkos::Experimental::Max<Scalar>(max));
+
+ // Timing
+ Kokkos::Timer timer;
+ for(int r = 0; r<num_trials; r++) {
+ Kokkos::parallel_reduce(Kokkos::TeamPolicy<>(N/1024,32), KOKKOS_LAMBDA( const Kokkos::TeamPolicy<>::member_type& team, Scalar& lmax) {
+ Scalar team_max = Scalar(0);
+ for(int rr = 0; rr<R; rr++) {
+ int i = team.league_rank();
+ Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,32), [&] (const int& j, Scalar& thread_max) {
+ Scalar t_max = Scalar(0);
+ Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,32), [&] (const int& k, Scalar& max_) {
+ const Scalar val = a((i*32 + j)*32 + k);
+ if(val>lmax) lmax = val;
+ if((k == 11) && (j==17) && (i==2)) lmax = 11.5;
+ },Kokkos::Experimental::Max<Scalar>(t_max));
+ if(t_max>thread_max) thread_max = t_max;
+ },Kokkos::Experimental::Max<Scalar>(team_max));
+ }
+ if(team_max>lmax) lmax = team_max;
+ },Kokkos::Experimental::Max<Scalar>(max));
+ }
+ double time = timer.seconds();
+ printf("%e %e %e\n",time,1.0*N*R*num_trials*sizeof(Scalar)/time/1024/1024/1024,max);
+}
+
+TEST_F( default_exec, custom_reduction ) {
+ int N = 100000;
+ int R = 1000;
+ int num_trials = 1;
+
+ if(command_line_num_args()>1)
+ N = atoi(command_line_arg(1));
+ if(command_line_num_args()>2)
+ R = atoi(command_line_arg(2));
+ if(command_line_num_args()>3)
+ num_trials = atoi(command_line_arg(3));
+ custom_reduction_test<double>(N,R,num_trials);
+}
+}
+#endif
diff --git a/lib/kokkos/core/perf_test/run_mempool.sh b/lib/kokkos/core/perf_test/run_mempool.sh
new file mode 100755
index 0000000000000000000000000000000000000000..e9b42c5a53fad43e2fc486fbf500660d1e932c97
--- /dev/null
+++ b/lib/kokkos/core/perf_test/run_mempool.sh
@@ -0,0 +1,25 @@
+#!/bin/bash -e
+NT=$1
+PROG="./KokkosCore_PerformanceTest_Mempool"
+COMMON_ARGS="--kokkos-threads=$NT --fill_stride=1 --fill_level=70 --chunk_span=5 --repeat_inner=100"
+
+postproc() {
+cat log | head -n 1 | rev | cut -d ' ' -f 1 | rev >> xvals
+cat log | tail -n 1 | rev | cut -d ' ' -f 1 | rev >> yvals
+}
+
+for yset in 1 2 3
+do
+ rm -f xvals yvals
+ for x in 1 2 4 8 16 32
+ do
+ echo "yset $yset x factor $x"
+ $PROG $COMMON_ARGS --alloc_size=`expr $x \* 1000000` --super_size=`expr $x \* 100000` > log
+ postproc
+ done
+ rm -f yvals$yset
+ mv yvals yvals$yset
+done
+
+rm -f datapoints
+paste -d',' xvals yvals1 yvals2 yvals3 > datapoints
diff --git a/lib/kokkos/core/perf_test/run_mempool_fill.sh b/lib/kokkos/core/perf_test/run_mempool_fill.sh
new file mode 100755
index 0000000000000000000000000000000000000000..cdd756b4873915a99d4531e260704640e7749fee
--- /dev/null
+++ b/lib/kokkos/core/perf_test/run_mempool_fill.sh
@@ -0,0 +1,21 @@
+#!/bin/bash -e
+NT=$1
+PROG="./KokkosCore_PerformanceTest_Mempool"
+COMMON_ARGS="--kokkos-threads=$NT --fill_stride=1 --alloc_size=10027008 --super_size=65536 --repeat_inner=100 --chunk_span=4 --repeat_outer=10"
+
+postproc() {
+cat log | grep "fill ops per second" | rev | cut -d ' ' -f 2 | rev >> yvals_fill
+cat log | grep "cycle ops per second" | rev | cut -d ' ' -f 2 | rev >> yvals_cycle
+}
+
+rm -f xvals yvals_fill yvals_cycle
+for x in 75 95
+do
+ echo "test fill level $x"
+ echo $x >> xvals
+ $PROG $COMMON_ARGS --fill_level=$x 2>&1 | tee log
+ postproc
+done
+
+rm -f datapoints
+paste xvals yvals_fill yvals_cycle > datapoints.txt
diff --git a/lib/kokkos/core/perf_test/run_taskdag.sh b/lib/kokkos/core/perf_test/run_taskdag.sh
new file mode 100755
index 0000000000000000000000000000000000000000..dcb016c9d54cc5a8111f07b47c6d769098681253
--- /dev/null
+++ b/lib/kokkos/core/perf_test/run_taskdag.sh
@@ -0,0 +1,21 @@
+#!/bin/bash -e
+NT=$1
+PROG="./KokkosCore_PerformanceTest_TaskDAG"
+COMMON_ARGS="--kokkos-threads=$NT --alloc_size=10027008 --super_size=65536 --repeat_outer=10"
+
+postproc() {
+cat log | grep "tasks per second" | rev | cut -d ' ' -f 2 | rev >> yvals
+}
+
+rm -f xvals yvals
+for x in 21 23
+do
+ echo "test input $x"
+ echo $x >> xvals
+ $PROG $COMMON_ARGS --input=$x 2>&1 | tee log
+ postproc
+done
+
+rm -f datapoints.txt
+paste xvals yvals > datapoints.txt
+
diff --git a/lib/kokkos/core/perf_test/test_mempool.cpp b/lib/kokkos/core/perf_test/test_mempool.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..7759c28275c04a48263151b2edffa2bb5c2cb371
--- /dev/null
+++ b/lib/kokkos/core/perf_test/test_mempool.cpp
@@ -0,0 +1,357 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cstdio>
+#include <cstring>
+#include <cstdlib>
+#include <limits>
+
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Timer.hpp>
+
+using ExecSpace = Kokkos::DefaultExecutionSpace ;
+using MemorySpace = Kokkos::DefaultExecutionSpace::memory_space ;
+
+using MemoryPool = Kokkos::MemoryPool< ExecSpace > ;
+
+struct TestFunctor {
+
+ typedef Kokkos::View< uintptr_t * , ExecSpace > ptrs_type ;
+
+ enum : unsigned { chunk = 32 };
+
+ MemoryPool pool ;
+ ptrs_type ptrs ;
+ unsigned chunk_span ;
+ unsigned fill_stride ;
+ unsigned range_iter ;
+ unsigned repeat_inner ;
+
+ TestFunctor( size_t total_alloc_size
+ , unsigned min_superblock_size
+ , unsigned number_alloc
+ , unsigned arg_stride_alloc
+ , unsigned arg_chunk_span
+ , unsigned arg_repeat )
+ : pool()
+ , ptrs()
+ , chunk_span(0)
+ , fill_stride(0)
+ , repeat_inner(0)
+ {
+ MemorySpace m ;
+
+ const unsigned min_block_size = chunk ;
+ const unsigned max_block_size = chunk * arg_chunk_span ;
+ pool = MemoryPool( m , total_alloc_size
+ , min_block_size
+ , max_block_size
+ , min_superblock_size );
+
+ ptrs = ptrs_type( Kokkos::view_alloc( m , "ptrs") , number_alloc );
+ fill_stride = arg_stride_alloc ;
+ chunk_span = arg_chunk_span ;
+ range_iter = fill_stride * number_alloc ;
+ repeat_inner = arg_repeat ;
+ }
+
+ //----------------------------------------
+
+ typedef long value_type ;
+
+ //----------------------------------------
+
+ struct TagFill {};
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( TagFill , int i , value_type & update ) const noexcept
+ {
+ if ( 0 == i % fill_stride ) {
+
+ const int j = i / fill_stride ;
+
+ const unsigned size_alloc = chunk * ( 1 + ( j % chunk_span ) );
+
+ ptrs(j) = (uintptr_t) pool.allocate(size_alloc);
+
+ if ( ptrs(j) ) ++update ;
+ }
+ }
+
+ bool test_fill()
+ {
+ typedef Kokkos::RangePolicy< ExecSpace , TagFill > policy ;
+
+ long result = 0 ;
+
+ Kokkos::parallel_reduce( policy(0,range_iter), *this , result );
+
+ if ( result == long(ptrs.extent(0)) ) return true;
+ pool.print_state( std::cerr );
+ return false;
+ }
+
+ //----------------------------------------
+
+ struct TagDel {};
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( TagDel , int i ) const noexcept
+ {
+ if ( 0 == i % fill_stride ) {
+
+ const int j = i / fill_stride ;
+
+ const unsigned size_alloc = chunk * ( 1 + ( j % chunk_span ) );
+
+ pool.deallocate( (void*) ptrs(j) , size_alloc );
+ }
+ }
+
+ void test_del()
+ {
+ typedef Kokkos::RangePolicy< ExecSpace , TagDel > policy ;
+
+ Kokkos::parallel_for( policy(0,range_iter), *this );
+ }
+
+ //----------------------------------------
+
+ struct TagAllocDealloc {};
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( TagAllocDealloc , int i , long & update ) const noexcept
+ {
+ if ( 0 == i % fill_stride ) {
+
+ const int j = i / fill_stride ;
+
+ if ( 0 == j % 3 ) {
+
+ for ( unsigned k = 0 ; k < repeat_inner ; ++k ) {
+
+ const unsigned size_alloc = chunk * ( 1 + ( j % chunk_span ) );
+
+ pool.deallocate( (void*) ptrs(j) , size_alloc );
+
+ ptrs(j) = (uintptr_t) pool.allocate(size_alloc);
+
+ if ( 0 == ptrs(j) ) update++ ;
+ }
+ }
+ }
+ }
+
+ bool test_alloc_dealloc()
+ {
+ typedef Kokkos::RangePolicy< ExecSpace , TagAllocDealloc > policy ;
+
+ long error_count = 0 ;
+
+ Kokkos::parallel_reduce( policy(0,range_iter), *this , error_count );
+
+ return 0 == error_count ;
+ }
+};
+
+
+
+int main( int argc , char* argv[] )
+{
+ static const char help_flag[] = "--help" ;
+ static const char alloc_size_flag[] = "--alloc_size=" ;
+ static const char super_size_flag[] = "--super_size=" ;
+ static const char chunk_span_flag[] = "--chunk_span=" ;
+ static const char fill_stride_flag[] = "--fill_stride=" ;
+ static const char fill_level_flag[] = "--fill_level=" ;
+ static const char repeat_outer_flag[] = "--repeat_outer=" ;
+ static const char repeat_inner_flag[] = "--repeat_inner=" ;
+
+ long total_alloc_size = 1000000 ;
+ int min_superblock_size = 10000 ;
+ int chunk_span = 5 ;
+ int fill_stride = 1 ;
+ int fill_level = 70 ;
+ int repeat_outer = 1 ;
+ int repeat_inner = 1 ;
+
+ int ask_help = 0 ;
+
+ for(int i=1;i<argc;i++)
+ {
+ const char * const a = argv[i];
+
+ if ( ! strncmp(a,help_flag,strlen(help_flag) ) ) ask_help = 1 ;
+
+ if ( ! strncmp(a,alloc_size_flag,strlen(alloc_size_flag) ) )
+ total_alloc_size = atol( a + strlen(alloc_size_flag) );
+
+ if ( ! strncmp(a,super_size_flag,strlen(super_size_flag) ) )
+ min_superblock_size = atoi( a + strlen(super_size_flag) );
+
+ if ( ! strncmp(a,fill_stride_flag,strlen(fill_stride_flag) ) )
+ fill_stride = atoi( a + strlen(fill_stride_flag) );
+
+ if ( ! strncmp(a,fill_level_flag,strlen(fill_level_flag) ) )
+ fill_level = atoi( a + strlen(fill_level_flag) );
+
+ if ( ! strncmp(a,chunk_span_flag,strlen(chunk_span_flag) ) )
+ chunk_span = atoi( a + strlen(chunk_span_flag) );
+
+ if ( ! strncmp(a,repeat_outer_flag,strlen(repeat_outer_flag) ) )
+ repeat_outer = atoi( a + strlen(repeat_outer_flag) );
+
+ if ( ! strncmp(a,repeat_inner_flag,strlen(repeat_inner_flag) ) )
+ repeat_inner = atoi( a + strlen(repeat_inner_flag) );
+ }
+
+ int chunk_span_bytes = 0;
+ for (int i = 0; i < chunk_span; ++i) {
+ auto chunk_bytes = TestFunctor::chunk * ( 1 + i );
+ if (chunk_bytes < 64) chunk_bytes = 64;
+ auto block_bytes_lg2 = Kokkos::Impl::integral_power_of_two_that_contains( chunk_bytes );
+ auto block_bytes = (1 << block_bytes_lg2);
+ chunk_span_bytes += block_bytes;
+ }
+ auto actual_superblock_bytes_lg2 = Kokkos::Impl::integral_power_of_two_that_contains( min_superblock_size );
+ auto actual_superblock_bytes = (1 << actual_superblock_bytes_lg2);
+ auto superblock_mask = actual_superblock_bytes - 1;
+ auto nsuperblocks = (total_alloc_size + superblock_mask) >> actual_superblock_bytes_lg2;
+ auto actual_total_bytes = nsuperblocks * actual_superblock_bytes;
+ auto bytes_wanted = (actual_total_bytes * fill_level) / 100;
+ auto chunk_spans = bytes_wanted / chunk_span_bytes;
+ auto number_alloc = int( chunk_spans * chunk_span );
+
+ if ( ask_help ) {
+ std::cout << "command line options:"
+ << " " << help_flag
+ << " " << alloc_size_flag << "##"
+ << " " << super_size_flag << "##"
+ << " " << fill_stride_flag << "##"
+ << " " << fill_level_flag << "##"
+ << " " << chunk_span_flag << "##"
+ << " " << repeat_outer_flag << "##"
+ << " " << repeat_inner_flag << "##"
+ << std::endl ;
+ return 0;
+ }
+
+ Kokkos::initialize(argc,argv);
+
+ double sum_fill_time = 0;
+ double sum_cycle_time = 0;
+ double sum_both_time = 0;
+ double min_fill_time = std::numeric_limits<double>::max();
+ double min_cycle_time = std::numeric_limits<double>::max();
+ double min_both_time = std::numeric_limits<double>::max();
+ //one alloc in fill, alloc/dealloc pair in repeat_inner
+ for ( int i = 0 ; i < repeat_outer ; ++i ) {
+
+ TestFunctor functor( total_alloc_size
+ , min_superblock_size
+ , number_alloc
+ , fill_stride
+ , chunk_span
+ , repeat_inner );
+
+ Kokkos::Impl::Timer timer ;
+
+ if ( ! functor.test_fill() ) {
+ Kokkos::abort("fill ");
+ }
+
+ auto t0 = timer.seconds();
+
+ if ( ! functor.test_alloc_dealloc() ) {
+ Kokkos::abort("alloc/dealloc ");
+ }
+
+ auto t1 = timer.seconds();
+ auto this_fill_time = t0;
+ auto this_cycle_time = t1 - t0;
+ auto this_both_time = t1;
+ sum_fill_time += this_fill_time;
+ sum_cycle_time += this_cycle_time;
+ sum_both_time += this_both_time;
+ min_fill_time = std::min(min_fill_time, this_fill_time);
+ min_cycle_time = std::min(min_cycle_time, this_cycle_time);
+ min_both_time = std::min(min_both_time, this_both_time);
+ }
+
+ Kokkos::finalize();
+
+ printf( "\"mempool: alloc super stride level span inner outer number\" %ld %d %d %d %d %d %d %d\n"
+ , total_alloc_size
+ , min_superblock_size
+ , fill_stride
+ , fill_level
+ , chunk_span
+ , repeat_inner
+ , repeat_outer
+ , number_alloc );
+
+ auto avg_fill_time = sum_fill_time / repeat_outer;
+ auto avg_cycle_time = sum_cycle_time / repeat_outer;
+ auto avg_both_time = sum_both_time / repeat_outer;
+
+ printf( "\"mempool: fill time (min, avg)\" %.8f %.8f\n"
+ , min_fill_time
+ , avg_fill_time );
+
+ printf( "\"mempool: cycle time (min, avg)\" %.8f %.8f\n"
+ , min_cycle_time
+ , avg_cycle_time );
+
+ printf( "\"mempool: test time (min, avg)\" %.8f %.8f\n"
+ , min_both_time
+ , avg_both_time );
+
+ printf( "\"mempool: fill ops per second (max, avg)\" %g %g\n"
+ , number_alloc / min_fill_time
+ , number_alloc / avg_fill_time );
+
+ printf( "\"mempool: cycle ops per second (max, avg)\" %g %g\n"
+ , (2 * number_alloc * repeat_inner) / min_cycle_time
+ , (2 * number_alloc * repeat_inner) / avg_cycle_time );
+}
+
diff --git a/lib/kokkos/core/perf_test/test_taskdag.cpp b/lib/kokkos/core/perf_test/test_taskdag.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..221182c50b548b8ae2cde702a95a0010765a2a9b
--- /dev/null
+++ b/lib/kokkos/core/perf_test/test_taskdag.cpp
@@ -0,0 +1,284 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+
+#if ! defined( KOKKOS_ENABLE_TASKDAG ) || \
+ defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
+
+int main()
+{
+ return 0 ;
+}
+
+#else
+
+#include <cstdio>
+#include <cstring>
+#include <cstdlib>
+#include <limits>
+
+#include <impl/Kokkos_Timer.hpp>
+
+using ExecSpace = Kokkos::DefaultExecutionSpace ;
+
+inline
+long eval_fib( long n )
+{
+ constexpr long mask = 0x03;
+
+ long fib[4] = { 0, 1, 0, 0 };
+
+ for ( long i = 2; i <= n; ++i ) {
+ fib[ i & mask ] = fib[ ( i - 1 ) & mask ] + fib[ ( i - 2 ) & mask ];
+ }
+
+ return fib[ n & mask ];
+}
+
+inline
+long fib_alloc_count( long n )
+{
+ constexpr long mask = 0x03;
+
+ long count[4] = { 1, 1, 0, 0 };
+
+ for ( long i = 2; i <= n; ++i ) {
+ count[ i & mask ] = 2 // this task plus the 'when_all' task
+ + count[ ( i - 1 ) & mask ]
+ + count[ ( i - 2 ) & mask ];
+ }
+
+ return count[ n & mask ];
+}
+
+template< class Space >
+struct TestFib {
+
+ using Scheduler = Kokkos::TaskScheduler< Space > ;
+ using MemorySpace = typename Scheduler::memory_space ;
+ using MemberType = typename Scheduler::member_type ;
+ using FutureType = Kokkos::Future< long , Space > ;
+
+ typedef long value_type ;
+
+ Scheduler sched ;
+ FutureType dep[2] ;
+ const value_type n ;
+
+ KOKKOS_INLINE_FUNCTION
+ TestFib( const Scheduler & arg_sched , const value_type arg_n )
+ : sched( arg_sched ), dep{} , n( arg_n ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const MemberType & , value_type & result ) noexcept
+ {
+ if ( n < 2 ) {
+ result = n ;
+ }
+ else if ( ! dep[0].is_null() && ! dep[1].is_null() ) {
+ result = dep[0].get() + dep[1].get();
+ }
+ else {
+ // Spawn new children and respawn myself to sum their results.
+ // Spawn lower value at higher priority as it has a shorter
+ // path to completion.
+
+ dep[1] = Kokkos::task_spawn
+ ( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High )
+ , TestFib( sched, n - 2 ) );
+
+ dep[0] = Kokkos::task_spawn
+ ( Kokkos::TaskSingle( sched )
+ , TestFib( sched, n - 1 ) );
+
+ Kokkos::Future< ExecSpace > fib_all = Kokkos::when_all( dep, 2 );
+
+ if ( ! dep[0].is_null() && ! dep[1].is_null() && ! fib_all.is_null() ) {
+ // High priority to retire this branch.
+ Kokkos::respawn( this, fib_all, Kokkos::TaskPriority::High );
+ }
+ else {
+ Kokkos::abort("Failed nested task spawn (allocation)");
+ }
+ }
+ }
+};
+
+
+
+int main( int argc , char* argv[] )
+{
+ static const char help[] = "--help" ;
+ static const char alloc_size[] = "--alloc_size=" ;
+ static const char super_size[] = "--super_size=" ;
+ static const char repeat_outer[] = "--repeat_outer=" ;
+ static const char input_value[] = "--input=" ;
+
+ long total_alloc_size = 1000000 ;
+ int min_superblock_size = 10000 ;
+ int test_repeat_outer = 1 ;
+ int fib_input = 4 ;
+
+ int ask_help = 0 ;
+
+ for(int i=1;i<argc;i++)
+ {
+ const char * const a = argv[i];
+
+ if ( ! strncmp(a,help,strlen(help) ) ) ask_help = 1 ;
+
+ if ( ! strncmp(a,alloc_size,strlen(alloc_size) ) )
+ total_alloc_size = atol( a + strlen(alloc_size) );
+
+ if ( ! strncmp(a,super_size,strlen(super_size) ) )
+ min_superblock_size = atoi( a + strlen(super_size) );
+
+ if ( ! strncmp(a,repeat_outer,strlen(repeat_outer) ) )
+ test_repeat_outer = atoi( a + strlen(repeat_outer) );
+
+ if ( ! strncmp(a,input_value,strlen(input_value) ) )
+ fib_input = atoi( a + strlen(input_value) );
+ }
+
+ const long fib_output = eval_fib( fib_input );
+ const long number_alloc = fib_alloc_count( fib_input );
+
+ const unsigned min_block_size = 32 ;
+ const unsigned max_block_size = 128 ;
+
+ long task_count_max = 0 ;
+ long task_count_accum = 0 ;
+ long test_result = 0 ;
+
+ if ( ask_help ) {
+ std::cout << "command line options:"
+ << " " << help
+ << " " << alloc_size << "##"
+ << " " << super_size << "##"
+ << " " << input_value << "##"
+ << " " << repeat_outer << "##"
+ << std::endl ;
+ return -1;
+ }
+
+ typedef TestFib< ExecSpace > Functor ;
+
+ Kokkos::initialize(argc,argv);
+
+ Functor::Scheduler sched( Functor::MemorySpace()
+ , total_alloc_size
+ , min_block_size
+ , max_block_size
+ , min_superblock_size
+ );
+
+ Functor::FutureType f =
+ Kokkos::host_spawn( Kokkos::TaskSingle( sched )
+ , Functor( sched , fib_input )
+ );
+
+ Kokkos::wait( sched );
+
+ test_result = f.get();
+
+ task_count_max = sched.allocated_task_count_max();
+ task_count_accum = sched.allocated_task_count_accum();
+
+ if ( number_alloc != task_count_accum ) {
+ std::cout << " number_alloc( " << number_alloc << " )"
+ << " != task_count_accum( " << task_count_accum << " )"
+ << std::endl ;
+ }
+
+ if ( fib_output != test_result ) {
+ std::cout << " answer( " << fib_output << " )"
+ << " != result( " << test_result << " )"
+ << std::endl ;
+ }
+
+ if ( fib_output != test_result || number_alloc != task_count_accum ) {
+ printf(" TEST FAILED\n");
+ return -1;
+ }
+
+ double min_time = std::numeric_limits<double>::max();
+ double time_sum = 0;
+
+ for ( int i = 0 ; i < test_repeat_outer ; ++i ) {
+ Kokkos::Impl::Timer timer ;
+
+ Functor::FutureType ftmp =
+ Kokkos::host_spawn( Kokkos::TaskSingle( sched )
+ , Functor( sched , fib_input )
+ );
+
+ Kokkos::wait( sched );
+ auto this_time = timer.seconds();
+ min_time = std::min(min_time, this_time);
+ time_sum += this_time;
+ }
+
+ auto avg_time = time_sum / test_repeat_outer;
+
+ Kokkos::finalize();
+
+ printf( "\"taskdag: alloc super repeat input output task-accum task-max\" %ld %d %d %d %ld %ld %ld\n"
+ , total_alloc_size
+ , min_superblock_size
+ , test_repeat_outer
+ , fib_input
+ , fib_output
+ , task_count_accum
+ , task_count_max );
+
+ printf( "\"taskdag: time (min, avg)\" %g %g\n", min_time, avg_time);
+ printf( "\"taskdag: tasks per second (max, avg)\" %g %g\n"
+ , number_alloc / min_time
+ , number_alloc / avg_time );
+
+ return 0 ;
+}
+
+#endif
+
diff --git a/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
index e0eadb25a005f09e1c9d37400bd76a611cc4eb3b..341404b9c37a6d7d2cf00fc1889613da5c63a202 100644
--- a/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
+++ b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile.hpp
@@ -44,15 +44,13 @@
#ifndef KOKKOS_CUDA_EXP_ITERATE_TILE_HPP
#define KOKKOS_CUDA_EXP_ITERATE_TILE_HPP
-#include <iostream>
-#include <algorithm>
-#include <stdio.h>
-
#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
#if defined( __CUDACC__ ) && defined( KOKKOS_HAVE_CUDA )
+#include <iostream>
+#include <algorithm>
+#include <cstdio>
+
#include <utility>
//#include<Cuda/Kokkos_CudaExec.hpp>
@@ -1298,3 +1296,4 @@ protected:
#endif
#endif
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
index a273db998ba808726f4d9b5bc17bfc10347952ed..13abcfd93c241f7601a58c3003b54dd5b281936b 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -45,11 +45,10 @@
#define KOKKOS_CUDAEXEC_HPP
#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
#ifdef KOKKOS_ENABLE_CUDA
#include <string>
+#include <cstdint>
#include <Kokkos_Parallel.hpp>
#include <impl/Kokkos_Error.hpp>
#include <Cuda/Kokkos_Cuda_abort.hpp>
@@ -99,6 +98,8 @@ CudaSpace::size_type cuda_internal_maximum_warp_count();
CudaSpace::size_type cuda_internal_maximum_grid_count();
CudaSpace::size_type cuda_internal_maximum_shared_words();
+CudaSpace::size_type cuda_internal_maximum_concurrent_block_count();
+
CudaSpace::size_type * cuda_internal_scratch_flags( const CudaSpace::size_type size );
CudaSpace::size_type * cuda_internal_scratch_space( const CudaSpace::size_type size );
CudaSpace::size_type * cuda_internal_scratch_unified( const CudaSpace::size_type size );
@@ -146,7 +147,7 @@ Kokkos::Impl::CudaLockArraysStruct kokkos_impl_cuda_lock_arrays ;
namespace Kokkos {
namespace Impl {
- void* cuda_resize_scratch_space(size_t bytes, bool force_shrink = false);
+ void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false);
}
}
@@ -319,3 +320,4 @@ struct CudaParallelLaunch< DriverType , false > {
#endif /* defined( __CUDACC__ ) */
#endif /* defined( KOKKOS_ENABLE_CUDA ) */
#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
index 303b3fa4f699f0e56c7d44682197bd050b2ac7ca..406b4f1e228065cffe087e61765ec38c5278ff23 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
@@ -41,16 +41,15 @@
//@HEADER
*/
-#include <stdlib.h>
+#include <Kokkos_Macros.hpp>
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include <cstdlib>
#include <iostream>
#include <sstream>
#include <stdexcept>
#include <algorithm>
#include <atomic>
-#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
-#ifdef KOKKOS_ENABLE_CUDA
#include <Kokkos_Core.hpp>
#include <Kokkos_Cuda.hpp>
@@ -890,9 +889,9 @@ void init_lock_arrays_cuda_space() {
}
}
-void* cuda_resize_scratch_space(size_t bytes, bool force_shrink) {
+void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) {
static void* ptr = NULL;
- static size_t current_size = 0;
+ static std::int64_t current_size = 0;
if(current_size == 0) {
current_size = bytes;
ptr = Kokkos::kokkos_malloc<Kokkos::CudaSpace>("CudaSpace::ScratchMemory",current_size);
@@ -911,5 +910,7 @@ void* cuda_resize_scratch_space(size_t bytes, bool force_shrink) {
}
}
+#else
+void KOKKOS_CORE_SRC_CUDA_CUDASPACE_PREVENT_LINK_ERROR() {}
#endif // KOKKOS_ENABLE_CUDA
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp
index 49c228f86ae9ef5d9905a67d5e14a288104f06f7..391a881e2dcb320b2cb8ba25e09002e2eb9232a9 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Alloc.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -45,8 +45,6 @@
#define KOKKOS_CUDA_ALLOCATION_TRACKING_HPP
#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
#ifdef KOKKOS_ENABLE_CUDA
#include <impl/Kokkos_Traits.hpp>
@@ -75,7 +73,7 @@ shared_allocation_record( Kokkos::CudaSpace const & arg_space
new( functor ) DestructFunctor( arg_destruct );
record->m_destruct_functor = & shared_allocation_destroy< DestructFunctor > ;
-
+
return record ;
}
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp
index e58e1f58de304f19f9e950301bd6bb644fa37dd1..bc54954418dbdb5212b7701af65c60fb66f605f9 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -45,8 +45,6 @@
#define KOKKOS_CUDA_ERROR_HPP
#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
#ifdef KOKKOS_ENABLE_CUDA
namespace Kokkos { namespace Impl {
@@ -67,3 +65,4 @@ inline void cuda_internal_safe_call( cudaError e , const char * name, const char
#endif //KOKKOS_ENABLE_CUDA
#endif //KOKKOS_CUDA_ERROR_HPP
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
index 44d908d1023197c5a8d0232a3d13ff49d06ef8d9..daf55cbd97b9931364f14a4f40b91a3e119bff00 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
@@ -44,11 +44,11 @@
/*--------------------------------------------------------------------------*/
/* Kokkos interfaces */
-#include <Kokkos_Core.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
+#include <Kokkos_Macros.hpp>
#ifdef KOKKOS_ENABLE_CUDA
+#include <Kokkos_Core.hpp>
+
#include <Cuda/Kokkos_Cuda_Error.hpp>
#include <Cuda/Kokkos_Cuda_Internal.hpp>
#include <impl/Kokkos_Error.hpp>
@@ -56,7 +56,7 @@
/*--------------------------------------------------------------------------*/
/* Standard 'C' libraries */
-#include <stdlib.h>
+#include <cstdlib>
/* Standard 'C++' libraries */
#include <vector>
@@ -404,9 +404,23 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
// Query what compute capability architecture a kernel executes:
m_cudaArch = cuda_kernel_arch();
- if ( m_cudaArch != cudaProp.major * 100 + cudaProp.minor * 10 ) {
+ int compiled_major = m_cudaArch / 100;
+ int compiled_minor = ( m_cudaArch % 100 ) / 10;
+
+ if ( compiled_major < 5 && cudaProp.major >= 5 ) {
+ std::stringstream ss;
+ ss << "Kokkos::Cuda::initialize ERROR: running kernels compiled for compute capability "
+ << compiled_major << "." << compiled_minor
+ << " (< 5.0) on device with compute capability "
+ << cudaProp.major << "." << cudaProp.minor
+ << " (>=5.0), this would give incorrect results!"
+ << std::endl ;
+ std::string msg = ss.str();
+ Kokkos::abort( msg.c_str() );
+ }
+ if ( compiled_major != cudaProp.major || compiled_minor != cudaProp.minor ) {
std::cerr << "Kokkos::Cuda::initialize WARNING: running kernels compiled for compute capability "
- << ( m_cudaArch / 100 ) << "." << ( ( m_cudaArch % 100 ) / 10 )
+ << compiled_major << "." << compiled_minor
<< " on device with compute capability "
<< cudaProp.major << "." << cudaProp.minor
<< " , this will likely reduce potential performance."
@@ -661,6 +675,15 @@ void CudaInternal::finalize()
Cuda::size_type cuda_internal_multiprocessor_count()
{ return CudaInternal::singleton().m_multiProcCount ; }
+CudaSpace::size_type cuda_internal_maximum_concurrent_block_count()
+{
+ // Compute capability 5.0 through 6.2
+ enum : int { max_resident_blocks_per_multiprocessor = 32 };
+
+ return CudaInternal::singleton().m_multiProcCount
+ * max_resident_blocks_per_multiprocessor ;
+};
+
Cuda::size_type cuda_internal_maximum_warp_count()
{ return CudaInternal::singleton().m_maxWarpCount ; }
@@ -772,8 +795,10 @@ void Cuda::fence()
Kokkos::Impl::cuda_device_synchronize();
}
-} // namespace Kokkos
+const char* Cuda::name() { return "Cuda"; }
+} // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_CUDA_IMPL_PREVENT_LINK_ERROR() {}
#endif // KOKKOS_ENABLE_CUDA
-//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
index c75b9f1ddf6b8a410a3ccc15cf76c589beb22762..148d9f44eeed8f22efe624658500c834ad066833 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,19 +36,18 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
#ifndef KOKKOS_CUDA_INTERNAL_HPP
#define KOKKOS_CUDA_INTERNAL_HPP
-#include<iostream>
-#include <Kokkos_Macros.hpp>
-/* only compile this file if CUDA is enabled for Kokkos */
+#include <Kokkos_Macros.hpp>
#ifdef KOKKOS_ENABLE_CUDA
+#include<iostream>
#include <Cuda/Kokkos_Cuda_Error.hpp>
namespace Kokkos { namespace Impl {
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
index 56e6a3c1e34123d8fc58dbfffea0574acea31047..0c8c700e8f1e2a2a33789ec56ef5d5ac80f4496c 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
@@ -44,15 +44,14 @@
#ifndef KOKKOS_CUDA_PARALLEL_HPP
#define KOKKOS_CUDA_PARALLEL_HPP
-#include <iostream>
-#include <algorithm>
-#include <stdio.h>
-
#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
#if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
+#include <iostream>
+#include <algorithm>
+#include <cstdio>
+#include <cstdint>
+
#include <utility>
#include <Kokkos_Parallel.hpp>
@@ -72,166 +71,6 @@
namespace Kokkos {
namespace Impl {
-template< typename Type >
-struct CudaJoinFunctor {
- typedef Type value_type ;
-
- KOKKOS_INLINE_FUNCTION
- static void join( volatile value_type & update ,
- volatile const value_type & input )
- { update += input ; }
-};
-
-class CudaTeamMember {
-private:
-
- typedef Kokkos::Cuda execution_space ;
- typedef execution_space::scratch_memory_space scratch_memory_space ;
-
- void * m_team_reduce ;
- scratch_memory_space m_team_shared ;
- int m_league_rank ;
- int m_league_size ;
-
-public:
-
- KOKKOS_INLINE_FUNCTION
- const execution_space::scratch_memory_space & team_shmem() const
- { return m_team_shared.set_team_thread_mode(0,1,0) ; }
- KOKKOS_INLINE_FUNCTION
- const execution_space::scratch_memory_space & team_scratch(const int& level) const
- { return m_team_shared.set_team_thread_mode(level,1,0) ; }
- KOKKOS_INLINE_FUNCTION
- const execution_space::scratch_memory_space & thread_scratch(const int& level) const
- { return m_team_shared.set_team_thread_mode(level,team_size(),team_rank()) ; }
-
- KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
- KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
- KOKKOS_INLINE_FUNCTION int team_rank() const {
- #ifdef __CUDA_ARCH__
- return threadIdx.y ;
- #else
- return 1;
- #endif
- }
- KOKKOS_INLINE_FUNCTION int team_size() const {
- #ifdef __CUDA_ARCH__
- return blockDim.y ;
- #else
- return 1;
- #endif
- }
-
- KOKKOS_INLINE_FUNCTION void team_barrier() const {
- #ifdef __CUDA_ARCH__
- __syncthreads();
- #endif
- }
-
- template<class ValueType>
- KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType& value, const int& thread_id) const {
- #ifdef __CUDA_ARCH__
- __shared__ ValueType sh_val;
- if(threadIdx.x == 0 && threadIdx.y == thread_id) {
- sh_val = value;
- }
- team_barrier();
- value = sh_val;
- team_barrier();
- #endif
- }
-
- template< class ValueType, class JoinOp >
- KOKKOS_INLINE_FUNCTION
- typename JoinOp::value_type team_reduce( const ValueType & value
- , const JoinOp & op_in ) const {
- #ifdef __CUDA_ARCH__
- typedef JoinLambdaAdapter<ValueType,JoinOp> JoinOpFunctor ;
- const JoinOpFunctor op(op_in);
- ValueType * const base_data = (ValueType *) m_team_reduce ;
-
- __syncthreads(); // Don't write in to shared data until all threads have entered this function
-
- if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
-
- base_data[ threadIdx.y ] = value ;
-
- Impl::cuda_intra_block_reduce_scan<false,JoinOpFunctor,void>( op , base_data );
-
- return base_data[ blockDim.y - 1 ];
- #else
- return typename JoinOp::value_type();
- #endif
- }
-
- /** \brief Intra-team exclusive prefix sum with team_rank() ordering
- * with intra-team non-deterministic ordering accumulation.
- *
- * The global inter-team accumulation value will, at the end of the
- * league's parallel execution, be the scan's total.
- * Parallel execution ordering of the league's teams is non-deterministic.
- * As such the base value for each team's scan operation is similarly
- * non-deterministic.
- */
- template< typename Type >
- KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum ) const {
- #ifdef __CUDA_ARCH__
- Type * const base_data = (Type *) m_team_reduce ;
-
- __syncthreads(); // Don't write in to shared data until all threads have entered this function
-
- if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
-
- base_data[ threadIdx.y + 1 ] = value ;
-
- Impl::cuda_intra_block_reduce_scan<true,Impl::CudaJoinFunctor<Type>,void>( Impl::CudaJoinFunctor<Type>() , base_data + 1 );
-
- if ( global_accum ) {
- if ( blockDim.y == threadIdx.y + 1 ) {
- base_data[ blockDim.y ] = atomic_fetch_add( global_accum , base_data[ blockDim.y ] );
- }
- __syncthreads(); // Wait for atomic
- base_data[ threadIdx.y ] += base_data[ blockDim.y ] ;
- }
-
- return base_data[ threadIdx.y ];
- #else
- return Type();
- #endif
- }
-
- /** \brief Intra-team exclusive prefix sum with team_rank() ordering.
- *
- * The highest rank thread can compute the reduction total as
- * reduction_total = dev.team_scan( value ) + value ;
- */
- template< typename Type >
- KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const {
- return this->template team_scan<Type>( value , 0 );
- }
-
- //----------------------------------------
- // Private for the driver
-
- KOKKOS_INLINE_FUNCTION
- CudaTeamMember( void * shared
- , const int shared_begin
- , const int shared_size
- , void* scratch_level_1_ptr
- , const int scratch_level_1_size
- , const int arg_league_rank
- , const int arg_league_size )
- : m_team_reduce( shared )
- , m_team_shared( ((char *)shared) + shared_begin , shared_size, scratch_level_1_ptr, scratch_level_1_size)
- , m_league_rank( arg_league_rank )
- , m_league_size( arg_league_size )
- {}
-
-};
-
-} // namespace Impl
-
-namespace Impl {
template< class ... Properties >
class TeamPolicyInternal< Kokkos::Cuda , Properties ... >: public PolicyTraits<Properties ... >
{
@@ -315,10 +154,10 @@ public:
if(team_size_<0) team_size_ = m_team_size;
return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level];
}
- inline size_t team_scratch_size(int level) const {
+ inline int team_scratch_size(int level) const {
return m_team_scratch_size[level];
}
- inline size_t thread_scratch_size(int level) const {
+ inline int thread_scratch_size(int level) const {
return m_thread_scratch_size[level];
}
@@ -458,6 +297,7 @@ public:
typedef Kokkos::Impl::CudaTeamMember member_type ;
};
+
} // namspace Impl
} // namespace Kokkos
@@ -559,14 +399,14 @@ private:
// [ team shared space ]
//
- const FunctorType m_functor ;
- const size_type m_league_size ;
- const size_type m_team_size ;
- const size_type m_vector_size ;
- const size_type m_shmem_begin ;
- const size_type m_shmem_size ;
- void* m_scratch_ptr[2] ;
- const int m_scratch_size[2] ;
+ const FunctorType m_functor ;
+ const size_type m_league_size ;
+ const size_type m_team_size ;
+ const size_type m_vector_size ;
+ const int m_shmem_begin ;
+ const int m_shmem_size ;
+ void* m_scratch_ptr[2] ;
+ const int m_scratch_size[2] ;
template< class TagType >
__device__ inline
@@ -619,6 +459,11 @@ public:
, league_rank
, m_league_size ) );
}
+ if ( m_scratch_size[1]>0 ) {
+ __syncthreads();
+ if (threadIdx.x==0 && threadIdx.y==0 )
+ kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+ }
}
inline
@@ -885,7 +730,7 @@ public:
: m_functor( arg_functor )
, m_policy( arg_policy )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().ptr_on_device() )
+ , m_result_ptr( reducer.view().ptr_on_device() )
, m_scratch_space( 0 )
, m_scratch_flags( 0 )
, m_unified_space( 0 )
@@ -894,6 +739,8 @@ public:
//----------------------------------------------------------------------------
+#if 1
+
template< class FunctorType , class ReducerType, class ... Properties >
class ParallelReduce< FunctorType
, Kokkos::TeamPolicy< Properties ... >
@@ -990,6 +837,11 @@ public:
}
run(Kokkos::Impl::if_c<UseShflReduction, DummyShflReductionType, DummySHMEMReductionType>::select(1,1.0), threadid );
+ if ( m_scratch_size[1]>0 ) {
+ __syncthreads();
+ if (threadIdx.x==0 && threadIdx.y==0 )
+ kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+ }
}
__device__ inline
@@ -1032,6 +884,7 @@ public:
for ( unsigned i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i]; }
}
+
}
__device__ inline
@@ -1148,7 +1001,7 @@ public:
m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem<false,FunctorType,WorkTag>( arg_functor , m_team_size );
m_shmem_begin = sizeof(double) * ( m_team_size + 2 );
m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size );
- m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size)));
+ m_scratch_ptr[1] = cuda_resize_scratch_space(static_cast<std::int64_t>(m_scratch_size[1])*(static_cast<std::int64_t>(Cuda::concurrency()/(m_team_size*m_vector_size))));
m_scratch_size[0] = m_shmem_size;
m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size);
@@ -1184,7 +1037,7 @@ public:
, const ReducerType & reducer)
: m_functor( arg_functor )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().ptr_on_device() )
+ , m_result_ptr( reducer.view().ptr_on_device() )
, m_scratch_space( 0 )
, m_scratch_flags( 0 )
, m_unified_space( 0 )
@@ -1237,6 +1090,364 @@ public:
}
};
+//----------------------------------------------------------------------------
+#else
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class ReducerType, class ... Properties >
+class ParallelReduce< FunctorType
+ , Kokkos::TeamPolicy< Properties ... >
+ , ReducerType
+ , Kokkos::Cuda
+ >
+{
+private:
+
+ enum : int { align_scratch_value = 0x0100 /* 256 */ };
+ enum : int { align_scratch_mask = align_scratch_value - 1 };
+
+ KOKKOS_INLINE_FUNCTION static constexpr
+ int align_scratch( const int n )
+ {
+ return ( n & align_scratch_mask )
+ ? n + align_scratch_value - ( n & align_scratch_mask ) : n ;
+ }
+
+ //----------------------------------------
+ // Reducer does not wrap a functor
+ template< class R = ReducerType , class F = void >
+ struct reducer_type : public R {
+
+ template< class S >
+ using rebind = reducer_type< typename R::rebind<S> , void > ;
+
+ KOKKOS_INLINE_FUNCTION
+ reducer_type( FunctorType const *
+ , ReducerType const * arg_reducer
+ , typename R::value_type * arg_value )
+ : R( *arg_reducer , arg_value ) {}
+ };
+
+ // Reducer does wrap a functor
+ template< class R >
+ struct reducer_type< R , FunctorType > : public R {
+
+ template< class S >
+ using rebind = reducer_type< typename R::rebind<S> , FunctorType > ;
+
+ KOKKOS_INLINE_FUNCTION
+ reducer_type( FunctorType const * arg_functor
+ , ReducerType const *
+ , typename R::value_type * arg_value )
+ : R( arg_functor , arg_value ) {}
+ };
+
+ //----------------------------------------
+
+ typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... > Policy ;
+ typedef CudaTeamMember Member ;
+ typedef typename Policy::work_tag WorkTag ;
+ typedef typename reducer_type<>::pointer_type pointer_type ;
+ typedef typename reducer_type<>::reference_type reference_type ;
+ typedef typename reducer_type<>::value_type value_type ;
+
+ typedef Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::REDUCE
+ , Policy
+ , FunctorType
+ > Analysis ;
+
+public:
+
+ typedef FunctorType functor_type ;
+ typedef Cuda::size_type size_type ;
+
+private:
+
+ const FunctorType m_functor ;
+ const reducer_type<> m_reducer ;
+ size_type * m_scratch_space ;
+ size_type * m_unified_space ;
+ size_type m_team_begin ;
+ size_type m_shmem_begin ;
+ size_type m_shmem_size ;
+ void* m_scratch_ptr[2] ;
+ int m_scratch_size[2] ;
+ const size_type m_league_size ;
+ const size_type m_team_size ;
+ const size_type m_vector_size ;
+
+ template< class TagType >
+ __device__ inline
+ typename std::enable_if< std::is_same< TagType , void >::value >::type
+ exec_team( const Member & member , reference_type update ) const
+ { m_functor( member , update ); }
+
+ template< class TagType >
+ __device__ inline
+ typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+ exec_team( const Member & member , reference_type update ) const
+ { m_functor( TagType() , member , update ); }
+
+
+public:
+
+ __device__ inline
+ void operator() () const
+ {
+ void * const shmem = kokkos_impl_cuda_shared_memory<char>();
+
+ const bool reduce_to_host =
+ std::is_same< typename reducer_type<>::memory_space
+ , Kokkos::HostSpace >::value &&
+ m_reducer.data();
+
+ value_type value ;
+
+ typename reducer_type<>::rebind< CudaSpace >
+ reduce( & m_functor , & m_reducer , & value );
+
+ reduce.init( reduce.data() );
+
+ // Iterate this block through the league
+
+ for ( int league_rank = blockIdx.x
+ ; league_rank < m_league_size
+ ; league_rank += gridDim.x ) {
+
+ // Initialization of team member data:
+
+ const Member member
+ ( shmem
+ , m_shmem_team_begin
+ , m_shmem_team_size
+ , reinterpret_cast<char*>(m_scratch_space) + m_global_team_begin
+ , m_global_team_size
+ , league_rank
+ , m_league_size );
+
+ ParallelReduce::template
+ exec_team< WorkTag >( member , reduce.reference() );
+ }
+
+ if ( Member::global_reduce( reduce
+ , m_scratch_space
+ , reinterpret_cast<char*>(m_scratch_space)
+ + aligned_flag_size
+ , shmem
+ , m_shmem_size ) ) {
+
+ // Single thread with data in value
+
+ reduce.final( reduce.data() );
+
+ if ( reduce_to_host ) {
+ reducer.copy( m_unified_space , reduce.data() );
+ }
+ }
+ }
+
+
+ inline
+ void execute()
+ {
+ const bool reduce_to_host =
+ std::is_same< typename reducer_type<>::memory_space
+ , Kokkos::HostSpace >::value &&
+ m_reducer.data();
+
+ const bool reduce_to_gpu =
+ std::is_same< typename reducer_type<>::memory_space
+ , Kokkos::CudaSpace >::value &&
+ m_reducer.data();
+
+ if ( m_league_size && m_team_size ) {
+
+ const int value_size = Analysis::value_size( m_functor );
+
+ m_scratch_space = cuda_internal_scratch_space( m_scratch_size );
+ m_unified_space = cuda_internal_scratch_unified( value_size );
+
+ const dim3 block( m_vector_size , m_team_size , m_team_per_block );
+ const dim3 grid( m_league_size , 1 , 1 );
+ const int shmem = m_shmem_team_begin + m_shmem_team_size ;
+
+ // copy to device and execute
+ CudaParallelLaunch<ParallelReduce>( *this, grid, block, shmem );
+
+ Cuda::fence();
+
+ if ( reduce_to_host ) {
+ m_reducer.copy( m_reducer.data() , pointer_type(m_unified_space) );
+ }
+ }
+ else if ( reduce_to_host ) {
+ m_reducer.init( m_reducer.data() );
+ }
+ else if ( reduce_to_gpu ) {
+ value_type tmp ;
+ m_reduce.init( & tmp );
+ cudaMemcpy( m_reduce.data() , & tmp , cudaMemcpyHostToDevice );
+ }
+ }
+
+
+ /**\brief Set up parameters and allocations for kernel launch.
+ *
+ * block = { vector_size , team_size , team_per_block }
+ * grid = { number_of_teams , 1 , 1 }
+ *
+ * shmem = shared memory for:
+ * [ team_reduce_buffer
+ * , team_scratch_buffer_level_0 ]
+ * reused by:
+ * [ global_reduce_buffer ]
+ *
+ * global_scratch for:
+ * [ global_reduce_flag_buffer
+ * , global_reduce_value_buffer
+ * , team_scratch_buffer_level_1 * max_concurrent_team ]
+ */
+
+ ParallelReduce( FunctorType && arg_functor
+ , Policy && arg_policy
+ , ReducerType const & arg_reducer
+ )
+ : m_functor( arg_functor )
+ // the input reducer may wrap the input functor so must
+ // generate a reducer bound to the copied functor.
+ , m_reducer( & m_functor , & arg_reducer , arg_reducer.data() )
+ , m_scratch_space( 0 )
+ , m_unified_space( 0 )
+ , m_team_begin( 0 )
+ , m_shmem_begin( 0 )
+ , m_shmem_size( 0 )
+ , m_scratch_ptr{NULL,NULL}
+ , m_league_size( arg_policy.league_size() )
+ , m_team_per_block( 0 )
+ , m_team_size( arg_policy.team_size() )
+ , m_vector_size( arg_policy.vector_length() )
+ {
+ if ( 0 == m_league_size ) return ;
+
+ const int value_size = Analysis::value_size( m_functor );
+
+ //----------------------------------------
+ // Vector length must be <= WarpSize and power of two
+
+ const bool ok_vector = m_vector_size < CudaTraits::WarpSize &&
+ Kokkos::Impl::is_integral_power_of_two( m_vector_size );
+
+ //----------------------------------------
+
+ if ( 0 == m_team_size ) {
+ // Team size is AUTO, use a whole block per team.
+ // Calculate block size using the occupance calculator.
+ // Occupancy calculator assumes whole block.
+
+ m_team_size =
+ Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >
+ ( arg_functor
+ , arg_policy.vector_length()
+ , arg_policy.team_scratch_size(0)
+ , arg_policy.thread_scratch_size(0) / arg_policy.vector_length() );
+
+ m_team_per_block = 1 ;
+ }
+
+ //----------------------------------------
+ // How many CUDA threads per team.
+ // If more than a warp or multiple teams cannot exactly fill a warp
+ // then only one team per block.
+
+ const int team_threads = m_team_size * m_vector_size ;
+
+ if ( ( CudaTraits::WarpSize < team_threads ) ||
+ ( CudaTraits::WarpSize % team_threads ) ) {
+ m_team_per_block = 1 ;
+ }
+
+ //----------------------------------------
+ // How much team scratch shared memory determined from
+ // either the functor or the policy:
+
+ if ( CudaTraits::WarpSize < team_threads ) {
+ // Need inter-warp team reduction (collectives) shared memory
+ // Speculate an upper bound for the value size
+
+ m_shmem_team_begin =
+ align_scratch( CudaTraits::warp_count(team_threads) * sizeof(double) );
+ }
+
+ m_shmem_team_size = arg_policy.scratch_size(0,m_team_size);
+
+ if ( 0 == m_shmem_team_size ) {
+ m_shmem_team_size = Analysis::team_shmem_size( m_functor , m_team_size );
+ }
+
+ m_shmem_team_size = align_scratch( m_shmem_team_size );
+
+ // Can fit a team in a block:
+
+ const bool ok_shmem_team =
+ ( m_shmem_team_begin + m_shmem_team_size )
+ < CudaTraits::SharedMemoryCapacity ;
+
+ //----------------------------------------
+
+ if ( 0 == m_team_per_block ) {
+ // Potentially more than one team per block.
+ // Determine number of teams per block based upon
+ // how much team scratch can fit and exactly filling each warp.
+
+ const int team_per_warp = team_threads / CudaTraits::WarpSize ;
+
+ const int max_team_per_block =
+ Kokkos::Impl::CudaTraits::SharedMemoryCapacity
+ / shmem_team_scratch_size ;
+
+ for ( m_team_per_block = team_per_warp ;
+ m_team_per_block + team_per_warp < max_team_per_block ;
+ m_team_per_block += team_per_warp );
+ }
+
+ //----------------------------------------
+ // How much global reduce scratch shared memory.
+
+ int shmem_global_reduce_size = 8 * value_size ;
+
+ //----------------------------------------
+ // Global scratch memory requirements.
+
+ const int aligned_flag_size = align_scratch( sizeof(int) );
+
+ const int max_concurrent_block =
+ cuda_internal_maximum_concurrent_block_count();
+
+ // Reduce space has claim flag followed by vaue buffer
+ const int global_reduce_value_size =
+ max_concurrent_block *
+ ( aligned_flag_size + align_scratch( value_size ) );
+
+ // Scratch space has claim flag followed by scratch buffer
+ const int global_team_scratch_size =
+ max_concurrent_block * m_team_per_block *
+ ( aligned_flag_size +
+ align_scratch( arg_policy.scratch_size(1,m_team_size) / m_vector_size )
+ );
+
+ const int global_size = aligned_flag_size
+ + global_reduce_value_size
+ + global_team_scratch_size ;
+
+ m_global_reduce_begin = aligned_flag_size ;
+ m_global_team_begin = m_global_reduce_begin + global_reduce_value_size ;
+ m_global_size = m_global_team_begin + global_team_scratch_size ;
+ }
+};
+
+#endif
+
} // namespace Impl
} // namespace Kokkos
@@ -1467,390 +1678,6 @@ public:
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
-namespace Kokkos {
-namespace Impl {
- template<typename iType>
- struct TeamThreadRangeBoundariesStruct<iType,CudaTeamMember> {
- typedef iType index_type;
- const iType start;
- const iType end;
- const iType increment;
- const CudaTeamMember& thread;
-
-#ifdef __CUDA_ARCH__
- __device__ inline
- TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count):
- start( threadIdx.y ),
- end( count ),
- increment( blockDim.y ),
- thread(thread_)
- {}
- __device__ inline
- TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_):
- start( begin_+threadIdx.y ),
- end( end_ ),
- increment( blockDim.y ),
- thread(thread_)
- {}
-#else
- KOKKOS_INLINE_FUNCTION
- TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count):
- start( 0 ),
- end( count ),
- increment( 1 ),
- thread(thread_)
- {}
- KOKKOS_INLINE_FUNCTION
- TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_):
- start( begin_ ),
- end( end_ ),
- increment( 1 ),
- thread(thread_)
- {}
-#endif
- };
-
- template<typename iType>
- struct ThreadVectorRangeBoundariesStruct<iType,CudaTeamMember> {
- typedef iType index_type;
- const iType start;
- const iType end;
- const iType increment;
-
-#ifdef __CUDA_ARCH__
- __device__ inline
- ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const iType& count):
- start( threadIdx.x ),
- end( count ),
- increment( blockDim.x )
- {}
- __device__ inline
- ThreadVectorRangeBoundariesStruct (const iType& count):
- start( threadIdx.x ),
- end( count ),
- increment( blockDim.x )
- {}
-#else
- KOKKOS_INLINE_FUNCTION
- ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const iType& count):
- start( 0 ),
- end( count ),
- increment( 1 )
- {}
- KOKKOS_INLINE_FUNCTION
- ThreadVectorRangeBoundariesStruct (const iType& count):
- start( 0 ),
- end( count ),
- increment( 1 )
- {}
-#endif
- };
-
-} // namespace Impl
-
-template<typename iType>
-KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >
-TeamThreadRange( const Impl::CudaTeamMember & thread, const iType & count ) {
- return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count );
-}
-
-template< typename iType1, typename iType2 >
-KOKKOS_INLINE_FUNCTION
-Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
- Impl::CudaTeamMember >
-TeamThreadRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) {
- typedef typename std::common_type< iType1, iType2 >::type iType;
- return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) );
-}
-
-template<typename iType>
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
-ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& count) {
- return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >(thread,count);
-}
-
-KOKKOS_INLINE_FUNCTION
-Impl::ThreadSingleStruct<Impl::CudaTeamMember> PerTeam(const Impl::CudaTeamMember& thread) {
- return Impl::ThreadSingleStruct<Impl::CudaTeamMember>(thread);
-}
-
-KOKKOS_INLINE_FUNCTION
-Impl::VectorSingleStruct<Impl::CudaTeamMember> PerThread(const Impl::CudaTeamMember& thread) {
- return Impl::VectorSingleStruct<Impl::CudaTeamMember>(thread);
-}
-
-} // namespace Kokkos
-
-namespace Kokkos {
-
- /** \brief Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all threads of the the calling thread team.
- * This functionality requires C++11 support.*/
-template<typename iType, class Lambda>
-KOKKOS_INLINE_FUNCTION
-void parallel_for(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries, const Lambda& lambda) {
- #ifdef __CUDA_ARCH__
- for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
- lambda(i);
- #endif
-}
-
-/** \brief Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
- * val is performed and put into result. This functionality requires C++11 support.*/
-template< typename iType, class Lambda, typename ValueType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries,
- const Lambda & lambda, ValueType& result) {
-
-#ifdef __CUDA_ARCH__
- result = ValueType();
-
- for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
- lambda(i,result);
- }
-
- Impl::cuda_intra_warp_reduction(result,[&] (ValueType& dst, const ValueType& src)
- { dst+=src; });
- Impl::cuda_inter_warp_reduction(result,[&] (ValueType& dst, const ValueType& src)
- { dst+=src; });
-#endif
-}
-
-/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
- * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
- * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
- * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
- * '1 for *'). This functionality requires C++11 support.*/
-template< typename iType, class Lambda, typename ValueType, class JoinType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>& loop_boundaries,
- const Lambda & lambda, const JoinType& join, ValueType& init_result) {
-
-#ifdef __CUDA_ARCH__
- ValueType result = init_result;
-
- for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
- lambda(i,result);
- }
-
- Impl::cuda_intra_warp_reduction(result, join );
- Impl::cuda_inter_warp_reduction(result, join );
-
- init_result = result;
-#endif
-}
-
-} //namespace Kokkos
-
-namespace Kokkos {
-/** \brief Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
- * This functionality requires C++11 support.*/
-template<typename iType, class Lambda>
-KOKKOS_INLINE_FUNCTION
-void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >&
- loop_boundaries, const Lambda& lambda) {
-#ifdef __CUDA_ARCH__
- for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
- lambda(i);
-#endif
-}
-
-/** \brief Intra-thread vector parallel_reduce.
- *
- * Calls lambda(iType i, ValueType & val) for each i=[0..N).
- *
- * The range [0..N) is mapped to all vector lanes of
- * the calling thread and a reduction of val is performed using +=
- * and output into result.
- *
- * The identity value for the += operator is assumed to be the default
- * constructed value.
- */
-template< typename iType, class Lambda, typename ValueType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce
- ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
- const & loop_boundaries
- , Lambda const & lambda
- , ValueType & result )
-{
-#ifdef __CUDA_ARCH__
- result = ValueType();
-
- for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
- lambda(i,result);
- }
-
- Impl::cuda_intra_warp_vector_reduce(
- Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > >( & result ) );
-
-#endif
-}
-
-/** \brief Intra-thread vector parallel_reduce.
- *
- * Calls lambda(iType i, ValueType & val) for each i=[0..N).
- *
- * The range [0..N) is mapped to all vector lanes of
- * the calling thread and a reduction of val is performed
- * using JoinType::operator()(ValueType& val, const ValueType& update)
- * and output into result.
- *
- * The input value of result must be the identity value for the
- * reduction operation; e.g., ( 0 , += ) or ( 1 , *= ).
- */
-template< typename iType, class Lambda, typename ValueType, class JoinType >
-KOKKOS_INLINE_FUNCTION
-void parallel_reduce
- ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
- const & loop_boundaries
- , Lambda const & lambda
- , JoinType const & join
- , ValueType & result )
-{
-#ifdef __CUDA_ARCH__
-
- for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
- lambda(i,result);
- }
-
- Impl::cuda_intra_warp_vector_reduce(
- Impl::Reducer< ValueType , JoinType >( join , & result ) );
-
-#endif
-}
-
-/** \brief Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
- * for each i=0..N-1.
- *
- * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
- * Depending on the target execution space the operator might be called twice: once with final=false
- * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
- * "i" needs to be added to val no matter whether final==true or not. In a serial execution
- * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
- * to the final sum value over all vector lanes.
- * This functionality requires C++11 support.*/
-template< typename iType, class FunctorType >
-KOKKOS_INLINE_FUNCTION
-void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >&
- loop_boundaries, const FunctorType & lambda) {
-
-#ifdef __CUDA_ARCH__
- typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
- typedef typename ValueTraits::value_type value_type ;
-
- value_type scan_val = value_type();
- const int VectorLength = blockDim.x;
-
- iType loop_bound = ((loop_boundaries.end+VectorLength-1)/VectorLength) * VectorLength;
- for(int _i = threadIdx.x; _i < loop_bound; _i += VectorLength) {
- value_type val = value_type();
- if(_i<loop_boundaries.end)
- lambda(_i , val , false);
-
- value_type tmp = val;
- value_type result_i;
-
- if(threadIdx.x%VectorLength == 0)
- result_i = tmp;
- if (VectorLength > 1) {
- const value_type tmp2 = shfl_up(tmp, 1,VectorLength);
- if(threadIdx.x > 0)
- tmp+=tmp2;
- }
- if(threadIdx.x%VectorLength == 1)
- result_i = tmp;
- if (VectorLength > 3) {
- const value_type tmp2 = shfl_up(tmp, 2,VectorLength);
- if(threadIdx.x > 1)
- tmp+=tmp2;
- }
- if ((threadIdx.x%VectorLength >= 2) &&
- (threadIdx.x%VectorLength < 4))
- result_i = tmp;
- if (VectorLength > 7) {
- const value_type tmp2 = shfl_up(tmp, 4,VectorLength);
- if(threadIdx.x > 3)
- tmp+=tmp2;
- }
- if ((threadIdx.x%VectorLength >= 4) &&
- (threadIdx.x%VectorLength < 8))
- result_i = tmp;
- if (VectorLength > 15) {
- const value_type tmp2 = shfl_up(tmp, 8,VectorLength);
- if(threadIdx.x > 7)
- tmp+=tmp2;
- }
- if ((threadIdx.x%VectorLength >= 8) &&
- (threadIdx.x%VectorLength < 16))
- result_i = tmp;
- if (VectorLength > 31) {
- const value_type tmp2 = shfl_up(tmp, 16,VectorLength);
- if(threadIdx.x > 15)
- tmp+=tmp2;
- }
- if (threadIdx.x%VectorLength >= 16)
- result_i = tmp;
-
- val = scan_val + result_i - val;
- scan_val += shfl(tmp,VectorLength-1,VectorLength);
- if(_i<loop_boundaries.end)
- lambda(_i , val , true);
- }
-#endif
-}
-
-}
-
-namespace Kokkos {
-
-template<class FunctorType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
-#ifdef __CUDA_ARCH__
- if(threadIdx.x == 0) lambda();
-#endif
-}
-
-template<class FunctorType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
-#ifdef __CUDA_ARCH__
- if(threadIdx.x == 0 && threadIdx.y == 0) lambda();
-#endif
-}
-
-template<class FunctorType, class ValueType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda, ValueType& val) {
-#ifdef __CUDA_ARCH__
- if(threadIdx.x == 0) lambda(val);
- val = shfl(val,0,blockDim.x);
-#endif
-}
-
-template<class FunctorType, class ValueType>
-KOKKOS_INLINE_FUNCTION
-void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
-#ifdef __CUDA_ARCH__
- if(threadIdx.x == 0 && threadIdx.y == 0) {
- lambda(val);
- }
- single_struct.team_member.team_broadcast(val,0);
-#endif
-}
-
-}
-
namespace Kokkos {
namespace Impl {
@@ -1886,62 +1713,6 @@ namespace Impl {
};
- template< class FunctorType, class Enable = void>
- struct ReduceFunctorHasInit {
- enum {value = false};
- };
-
- template< class FunctorType>
- struct ReduceFunctorHasInit<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::init ) >::type > {
- enum {value = true};
- };
-
- template< class FunctorType, class Enable = void>
- struct ReduceFunctorHasJoin {
- enum {value = false};
- };
-
- template< class FunctorType>
- struct ReduceFunctorHasJoin<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type > {
- enum {value = true};
- };
-
- template< class FunctorType, class Enable = void>
- struct ReduceFunctorHasFinal {
- enum {value = false};
- };
-
- template< class FunctorType>
- struct ReduceFunctorHasFinal<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::final ) >::type > {
- enum {value = true};
- };
-
- template< class FunctorType, class Enable = void>
- struct ReduceFunctorHasShmemSize {
- enum {value = false};
- };
-
- template< class FunctorType>
- struct ReduceFunctorHasShmemSize<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::team_shmem_size ) >::type > {
- enum {value = true};
- };
-
- template< class FunctorType, bool Enable =
- ( FunctorDeclaresValueType<FunctorType,void>::value) ||
- ( ReduceFunctorHasInit<FunctorType>::value ) ||
- ( ReduceFunctorHasJoin<FunctorType>::value ) ||
- ( ReduceFunctorHasFinal<FunctorType>::value ) ||
- ( ReduceFunctorHasShmemSize<FunctorType>::value )
- >
- struct IsNonTrivialReduceFunctor {
- enum {value = false};
- };
-
- template< class FunctorType>
- struct IsNonTrivialReduceFunctor<FunctorType, true> {
- enum {value = true};
- };
-
template<class FunctorType, class ResultType, class Tag, bool Enable = IsNonTrivialReduceFunctor<FunctorType>::value >
struct FunctorReferenceType {
typedef ResultType& reference_type;
@@ -1965,6 +1736,7 @@ namespace Impl {
}
} // namespace Kokkos
-#endif /* defined( __CUDACC__ ) */
+#endif /* defined( __CUDACC__ ) */
#endif /* #ifndef KOKKOS_CUDA_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
index 79b3867ba24a87e787faac051c21abf6a99795de..432c7895ccf88e6fbf14172c0491e83959c0d3a0 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -45,8 +45,6 @@
#define KOKKOS_CUDA_REDUCESCAN_HPP
#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
#if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
#include <utility>
@@ -63,6 +61,7 @@ namespace Kokkos {
namespace Impl {
//----------------------------------------------------------------------------
+// Shuffle operations require input to be a register (stack) variable
template< typename T >
__device__ inline
@@ -140,77 +139,6 @@ void cuda_shfl_up( T & out , T const & in , int delta ,
}
}
-//----------------------------------------------------------------------------
-/** \brief Reduce within a warp over blockDim.x, the "vector" dimension.
- *
- * This will be called within a nested, intra-team parallel operation.
- * Use shuffle operations to avoid conflicts with shared memory usage.
- *
- * Requires:
- * blockDim.x is power of 2
- * blockDim.x <= 32 (one warp)
- *
- * Cannot use "butterfly" pattern because floating point
- * addition is non-associative. Therefore, must broadcast
- * the final result.
- */
-template< class Reducer >
-__device__ inline
-void cuda_intra_warp_vector_reduce( Reducer const & reducer )
-{
- static_assert(
- std::is_reference< typename Reducer::reference_type >::value , "" );
-
- if ( 1 < blockDim.x ) {
-
- typename Reducer::value_type tmp ;
-
- for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
-
- cuda_shfl_down( tmp , reducer.reference() , i , blockDim.x );
-
- if ( threadIdx.x < i ) { reducer.join( reducer.data() , & tmp ); }
- }
-
- // Broadcast from root "lane" to all other "lanes"
-
- cuda_shfl( reducer.reference() , reducer.reference() , 0 , blockDim.x );
- }
-}
-
-/** \brief Inclusive scan over blockDim.x, the "vector" dimension.
- *
- * This will be called within a nested, intra-team parallel operation.
- * Use shuffle operations to avoid conflicts with shared memory usage.
- *
- * Algorithm is concurrent bottom-up reductions in triangular pattern
- * where each CUDA thread is the root of a reduction tree from the
- * zeroth CUDA thread to itself.
- *
- * Requires:
- * blockDim.x is power of 2
- * blockDim.x <= 32 (one warp)
- */
-template< typename ValueType >
-__device__ inline
-void cuda_intra_warp_vector_inclusive_scan( ValueType & local )
-{
- ValueType tmp ;
-
- // Bottom up:
- // [t] += [t-1] if t >= 1
- // [t] += [t-2] if t >= 2
- // [t] += [t-4] if t >= 4
- // ...
-
- for ( int i = 1 ; i < blockDim.x ; i <<= 1 ) {
-
- cuda_shfl_up( tmp , local , i , blockDim.x );
-
- if ( i <= threadIdx.x ) { local += tmp ; }
- }
-}
-
//----------------------------------------------------------------------------
/*
* Algorithmic constraints:
@@ -247,12 +175,12 @@ inline void cuda_inter_warp_reduction( ValueType& value,
#define STEP_WIDTH 4
// Depending on the ValueType _shared__ memory must be aligned up to 8byte boundaries
- // The reason not to use ValueType directly is that for types with constructors it
+ // The reason not to use ValueType directly is that for types with constructors it
// could lead to race conditions
__shared__ double sh_result[(sizeof(ValueType)+7)/8*STEP_WIDTH];
ValueType* result = (ValueType*) & sh_result;
- const unsigned step = 32 / blockDim.x;
- unsigned shift = STEP_WIDTH;
+ const int step = 32 / blockDim.x;
+ int shift = STEP_WIDTH;
const int id = threadIdx.y%step==0?threadIdx.y/step:65000;
if(id < STEP_WIDTH ) {
result[id] = value;
@@ -297,7 +225,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
//Do the intra-block reduction with shfl operations and static shared memory
cuda_intra_block_reduction(value,join,max_active_thread);
- const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
+ const int id = threadIdx.y*blockDim.x + threadIdx.x;
//One thread in the block writes block result to global scratch_memory
if(id == 0 ) {
@@ -329,35 +257,35 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
//Reduce all global values with splitting work over threads in one warp
const int step_size = blockDim.x*blockDim.y < 32 ? blockDim.x*blockDim.y : 32;
- for(int i=id; i<gridDim.x; i+=step_size) {
+ for(int i=id; i<(int)gridDim.x; i+=step_size) {
value_type tmp = global[i];
join(value, tmp);
}
//Perform shfl reductions within the warp only join if contribution is valid (allows gridDim.x non power of two and <32)
- if (blockDim.x*blockDim.y > 1) {
+ if (int(blockDim.x*blockDim.y) > 1) {
value_type tmp = Kokkos::shfl_down(value, 1,32);
- if( id + 1 < gridDim.x )
+ if( id + 1 < int(gridDim.x) )
join(value, tmp);
}
- if (blockDim.x*blockDim.y > 2) {
+ if (int(blockDim.x*blockDim.y) > 2) {
value_type tmp = Kokkos::shfl_down(value, 2,32);
- if( id + 2 < gridDim.x )
+ if( id + 2 < int(gridDim.x) )
join(value, tmp);
}
- if (blockDim.x*blockDim.y > 4) {
+ if (int(blockDim.x*blockDim.y) > 4) {
value_type tmp = Kokkos::shfl_down(value, 4,32);
- if( id + 4 < gridDim.x )
+ if( id + 4 < int(gridDim.x) )
join(value, tmp);
}
- if (blockDim.x*blockDim.y > 8) {
+ if (int(blockDim.x*blockDim.y) > 8) {
value_type tmp = Kokkos::shfl_down(value, 8,32);
- if( id + 8 < gridDim.x )
+ if( id + 8 < int(gridDim.x) )
join(value, tmp);
}
- if (blockDim.x*blockDim.y > 16) {
+ if (int(blockDim.x*blockDim.y) > 16) {
value_type tmp = Kokkos::shfl_down(value, 16,32);
- if( id + 16 < gridDim.x )
+ if( id + 16 < int(gridDim.x) )
join(value, tmp);
}
}
@@ -370,6 +298,166 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
#endif
}
+template< class ReducerType >
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
+cuda_intra_warp_reduction( const ReducerType& reducer,
+ const int max_active_thread = blockDim.y) {
+
+ typedef typename ReducerType::value_type ValueType;
+
+ unsigned int shift = 1;
+
+ ValueType result = reducer.reference();
+ //Reduce over values from threads with different threadIdx.y
+ while(blockDim.x * shift < 32 ) {
+ const ValueType tmp = shfl_down(result, blockDim.x*shift,32u);
+ //Only join if upper thread is active (this allows non power of two for blockDim.y
+ if(threadIdx.y + shift < max_active_thread)
+ reducer.join(result , tmp);
+ shift*=2;
+ }
+
+ result = shfl(result,0,32);
+ reducer.reference() = result;
+}
+
+template< class ReducerType >
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
+cuda_inter_warp_reduction( const ReducerType& reducer,
+ const int max_active_thread = blockDim.y) {
+
+ typedef typename ReducerType::value_type ValueType;
+
+ #define STEP_WIDTH 4
+ // Depending on the ValueType _shared__ memory must be aligned up to 8byte boundaries
+ // The reason not to use ValueType directly is that for types with constructors it
+ // could lead to race conditions
+ __shared__ double sh_result[(sizeof(ValueType)+7)/8*STEP_WIDTH];
+ ValueType* result = (ValueType*) & sh_result;
+ ValueType value = reducer.reference();
+ const int step = 32 / blockDim.x;
+ int shift = STEP_WIDTH;
+ const int id = threadIdx.y%step==0?threadIdx.y/step:65000;
+ if(id < STEP_WIDTH ) {
+ result[id] = value;
+ }
+ __syncthreads();
+ while (shift<=max_active_thread/step) {
+ if(shift<=id && shift+STEP_WIDTH>id && threadIdx.x==0) {
+ reducer.join(result[id%STEP_WIDTH],value);
+ }
+ __syncthreads();
+ shift+=STEP_WIDTH;
+ }
+
+
+ value = result[0];
+ for(int i = 1; (i*step<max_active_thread) && i<STEP_WIDTH; i++)
+ reducer.join(value,result[i]);
+
+ reducer.reference() = value;
+}
+
+template< class ReducerType >
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value >::type
+cuda_intra_block_reduction( const ReducerType& reducer,
+ const int max_active_thread = blockDim.y) {
+ cuda_intra_warp_reduction(reducer,max_active_thread);
+ cuda_inter_warp_reduction(reducer,max_active_thread);
+}
+
+template< class ReducerType>
+__device__ inline
+typename std::enable_if< Kokkos::is_reducer<ReducerType>::value , bool >::type
+cuda_inter_block_reduction( const ReducerType& reducer,
+ Cuda::size_type * const m_scratch_space,
+ Cuda::size_type * const m_scratch_flags,
+ const int max_active_thread = blockDim.y) {
+#ifdef __CUDA_ARCH__
+ typedef typename ReducerType::value_type* pointer_type;
+ typedef typename ReducerType::value_type value_type;
+
+ //Do the intra-block reduction with shfl operations and static shared memory
+ cuda_intra_block_reduction(reducer,max_active_thread);
+
+ value_type value = reducer.reference();
+
+ const int id = threadIdx.y*blockDim.x + threadIdx.x;
+
+ //One thread in the block writes block result to global scratch_memory
+ if(id == 0 ) {
+ pointer_type global = ((pointer_type) m_scratch_space) + blockIdx.x;
+ *global = value;
+ }
+
+ //One warp of last block performs inter block reduction through loading the block values from global scratch_memory
+ bool last_block = false;
+
+ __syncthreads();
+ if ( id < 32 ) {
+ Cuda::size_type count;
+
+ //Figure out whether this is the last block
+ if(id == 0)
+ count = Kokkos::atomic_fetch_add(m_scratch_flags,1);
+ count = Kokkos::shfl(count,0,32);
+
+ //Last block does the inter block reduction
+ if( count == gridDim.x - 1) {
+ //set flag back to zero
+ if(id == 0)
+ *m_scratch_flags = 0;
+ last_block = true;
+ reducer.init(value);
+
+ pointer_type const volatile global = (pointer_type) m_scratch_space ;
+
+ //Reduce all global values with splitting work over threads in one warp
+ const int step_size = blockDim.x*blockDim.y < 32 ? blockDim.x*blockDim.y : 32;
+ for(int i=id; i<(int)gridDim.x; i+=step_size) {
+ value_type tmp = global[i];
+ reducer.join(value, tmp);
+ }
+
+ //Perform shfl reductions within the warp only join if contribution is valid (allows gridDim.x non power of two and <32)
+ if (int(blockDim.x*blockDim.y) > 1) {
+ value_type tmp = Kokkos::shfl_down(value, 1,32);
+ if( id + 1 < int(gridDim.x) )
+ reducer.join(value, tmp);
+ }
+ if (int(blockDim.x*blockDim.y) > 2) {
+ value_type tmp = Kokkos::shfl_down(value, 2,32);
+ if( id + 2 < int(gridDim.x) )
+ reducer.join(value, tmp);
+ }
+ if (int(blockDim.x*blockDim.y) > 4) {
+ value_type tmp = Kokkos::shfl_down(value, 4,32);
+ if( id + 4 < int(gridDim.x) )
+ reducer.join(value, tmp);
+ }
+ if (int(blockDim.x*blockDim.y) > 8) {
+ value_type tmp = Kokkos::shfl_down(value, 8,32);
+ if( id + 8 < int(gridDim.x) )
+ reducer.join(value, tmp);
+ }
+ if (int(blockDim.x*blockDim.y) > 16) {
+ value_type tmp = Kokkos::shfl_down(value, 16,32);
+ if( id + 16 < int(gridDim.x) )
+ reducer.join(value, tmp);
+ }
+ }
+ }
+
+ //The last block has in its thread=0 the global reduction value through "value"
+ return last_block;
+#else
+ return true;
+#endif
+}
+
//----------------------------------------------------------------------------
// See section B.17 of Cuda C Programming Guide Version 3.2
// for discussion of
@@ -529,11 +617,11 @@ bool cuda_single_inter_block_reduce_scan( const FunctorType & functor ,
size_type * const shared = shared_data + word_count.value * BlockSizeMask ;
size_type * const global = global_data + word_count.value * block_id ;
-#if (__CUDA_ARCH__ < 500)
- for ( size_type i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i] ; }
-#else
- for ( size_type i = 0 ; i < word_count.value ; i += 1 ) { global[i] = shared[i] ; }
-#endif
+//#if (__CUDA_ARCH__ < 500)
+ for ( int i = int(threadIdx.y) ; i < int(word_count.value) ; i += int(blockDim.y) ) { global[i] = shared[i] ; }
+//#else
+// for ( size_type i = 0 ; i < word_count.value ; i += 1 ) { global[i] = shared[i] ; }
+//#endif
}
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
index cf3e55d50cf416cbb6a268c85602e7c7dd8fa4e2..3c6f0a5ddaeb78f9252cbd3da7226f14774bf970 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,15 +36,16 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_CUDA ) && defined( KOKKOS_ENABLE_TASKDAG )
+#include <Kokkos_Core.hpp>
+
#include <impl/Kokkos_TaskQueue_impl.hpp>
//----------------------------------------------------------------------------
@@ -120,7 +121,7 @@ printf("TaskQueue<Cuda>::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
}
if ( 0 == warp_lane ) {
- queue->complete( task.ptr );
+ queue->complete( task.ptr );
}
}
} while(1);
@@ -157,7 +158,7 @@ printf("cuda_task_queue_execute before\n");
// If not large enough then set the stack size, in bytes:
//
// CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , stack_size ) );
-
+
cuda_task_queue_execute<<< grid , block , shared , stream >>>( queue );
CUDA_SAFE_CALL( cudaGetLastError() );
@@ -173,7 +174,7 @@ printf("cuda_task_queue_execute after\n");
}} /* namespace Kokkos::Impl */
//----------------------------------------------------------------------------
-
+#else
+void KOKKOS_CORE_SRC_CUDA_KOKKOS_CUDA_TASK_PREVENT_LINK_ERROR() {}
#endif /* #if defined( KOKKOS_ENABLE_CUDA ) && defined( KOKKOS_ENABLE_TASKDAG ) */
-
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
index a13e37837d8005867f1087b827a4d7e59ebd3209..5d08219ea5bf9767a49de4a602e7625b49eeb069 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
@@ -44,6 +44,7 @@
#ifndef KOKKOS_IMPL_CUDA_TASK_HPP
#define KOKKOS_IMPL_CUDA_TASK_HPP
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_TASKDAG )
//----------------------------------------------------------------------------
@@ -325,7 +326,7 @@ ValueType shfl_warp_broadcast
return Kokkos::shfl(val, src_lane, width);
}
-// all-reduce across corresponding vector lanes between team members within warp
+/*// all-reduce across corresponding vector lanes between team members within warp
// assume vec_length*team_size == warp_size
// blockDim.x == vec_length == stride
// blockDim.y == team_size
@@ -351,7 +352,7 @@ void parallel_reduce
loop_boundaries.thread.team_size(),
blockDim.x);
initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, threadIdx.x, Impl::CudaTraits::WarpSize );
-}
+}*/
// all-reduce across corresponding vector lanes between team members within warp
// if no join() provided, use sum
@@ -382,13 +383,36 @@ void parallel_reduce
initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, threadIdx.x, Impl::CudaTraits::WarpSize );
}
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+ (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+ const Lambda & lambda,
+ const ReducerType& reducer) {
+
+ typedef typename ReducerType::value_type ValueType;
+ //TODO what is the point of creating this temporary?
+ ValueType result = ValueType();
+ reducer.init(result);
+
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i,result);
+ }
+
+ strided_shfl_warp_reduction(
+ [&] (ValueType& val1, const ValueType& val2) { reducer.join(val1,val2); },
+ result,
+ loop_boundaries.thread.team_size(),
+ blockDim.x);
+ reducer.reference() = shfl_warp_broadcast<ValueType>( result, threadIdx.x, Impl::CudaTraits::WarpSize );
+}
// all-reduce within team members within warp
// assume vec_length*team_size == warp_size
// blockDim.x == vec_length == stride
// blockDim.y == team_size
// threadIdx.x == position in vec
// threadIdx.y == member number
-template< typename iType, class Lambda, typename ValueType, class JoinType >
+/*template< typename iType, class Lambda, typename ValueType, class JoinType >
KOKKOS_INLINE_FUNCTION
void parallel_reduce
(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
@@ -404,7 +428,7 @@ void parallel_reduce
multi_shfl_warp_reduction<ValueType, JoinType>(join, initialized_result, blockDim.x);
initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, 0, blockDim.x );
-}
+}*/
// all-reduce within team members within warp
// if no join() provided, use sum
@@ -436,6 +460,28 @@ void parallel_reduce
initialized_result = shfl_warp_broadcast<ValueType>( initialized_result, 0, blockDim.x );
}
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+ (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Cuda > >& loop_boundaries,
+ const Lambda & lambda,
+ const ReducerType& reducer) {
+
+ typedef typename ReducerType::value_type ValueType;
+
+ ValueType result = ValueType();
+ reducer.init(result);
+
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i,result);
+ }
+
+ multi_shfl_warp_reduction(
+ [&] (ValueType& val1, const ValueType& val2) { reducer.join(val1, val2); },
+ result,
+ blockDim.x);
+ reducer.reference() = shfl_warp_broadcast<ValueType>( result, 0, blockDim.x );
+}
// scan across corresponding vector lanes between team members within warp
// assume vec_length*team_size == warp_size
// blockDim.x == vec_length == stride
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..084daa098b07662c475d4e28a7f3e3b763a227c4
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
@@ -0,0 +1,982 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_TEAM_HPP
+#define KOKKOS_CUDA_TEAM_HPP
+
+#include <iostream>
+#include <algorithm>
+#include <stdio.h>
+
+#include <Kokkos_Macros.hpp>
+
+/* only compile this file if CUDA is enabled for Kokkos */
+#if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
+
+#include <utility>
+#include <Kokkos_Parallel.hpp>
+
+#include <Cuda/Kokkos_CudaExec.hpp>
+#include <Cuda/Kokkos_Cuda_ReduceScan.hpp>
+#include <Cuda/Kokkos_Cuda_Internal.hpp>
+#include <Kokkos_Vectorization.hpp>
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include <impl/Kokkos_Profiling_Interface.hpp>
+#include <typeinfo>
+#endif
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< typename Type >
+struct CudaJoinFunctor {
+ typedef Type value_type ;
+
+ KOKKOS_INLINE_FUNCTION
+ static void join( volatile value_type & update ,
+ volatile const value_type & input )
+ { update += input ; }
+};
+
+/**\brief Team member_type passed to TeamPolicy or TeamTask closures.
+ *
+ * Cuda thread blocks for team closures are dimensioned as:
+ * blockDim.x == number of "vector lanes" per "thread"
+ * blockDim.y == number of "threads" per team
+ * blockDim.z == number of teams in a block
+ * where
+ * A set of teams exactly fill a warp OR a team is the whole block
+ * ( 0 == WarpSize % ( blockDim.x * blockDim.y ) )
+ * OR
+ * ( 1 == blockDim.z )
+ *
+ * Thus when 1 < blockDim.z the team is warp-synchronous
+ * and __syncthreads should not be called in team collectives.
+ *
+ * When multiple teams are mapped onto a single block then the
+ * total available shared memory must be partitioned among teams.
+ */
+class CudaTeamMember {
+private:
+
+ typedef Kokkos::Cuda execution_space ;
+ typedef execution_space::scratch_memory_space scratch_memory_space ;
+
+ void * m_team_reduce ;
+ scratch_memory_space m_team_shared ;
+ int m_team_reduce_size ;
+ int m_league_rank ;
+ int m_league_size ;
+
+public:
+
+ KOKKOS_INLINE_FUNCTION
+ const execution_space::scratch_memory_space & team_shmem() const
+ { return m_team_shared.set_team_thread_mode(0,1,0) ; }
+
+ KOKKOS_INLINE_FUNCTION
+ const execution_space::scratch_memory_space &
+ team_scratch(const int& level) const
+ { return m_team_shared.set_team_thread_mode(level,1,0) ; }
+
+ KOKKOS_INLINE_FUNCTION
+ const execution_space::scratch_memory_space &
+ thread_scratch(const int& level) const
+ { return m_team_shared.set_team_thread_mode(level,team_size(),team_rank()) ; }
+
+ KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+ KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+ KOKKOS_INLINE_FUNCTION int team_rank() const
+ {
+ #ifdef __CUDA_ARCH__
+ return threadIdx.y ;
+ #else
+ return 0;
+ #endif
+ }
+
+ KOKKOS_INLINE_FUNCTION int team_size() const
+ {
+ #ifdef __CUDA_ARCH__
+ return blockDim.y ;
+ #else
+ return 1;
+ #endif
+ }
+
+ KOKKOS_INLINE_FUNCTION void team_barrier() const
+ {
+ #ifdef __CUDA_ARCH__
+ if ( 1 == blockDim.z ) __syncthreads(); // team == block
+ else __threadfence_block(); // team <= warp
+ #endif
+ }
+
+ //--------------------------------------------------------------------------
+
+ template<class ValueType>
+ KOKKOS_INLINE_FUNCTION
+ void team_broadcast( ValueType & val, const int& thread_id) const
+ {
+ #ifdef __CUDA_ARCH__
+ if ( 1 == blockDim.z ) { // team == block
+ __syncthreads();
+ // Wait for shared data write until all threads arrive here
+ if ( threadIdx.x == 0 && threadIdx.y == thread_id ) {
+ *((ValueType*) m_team_reduce) = val ;
+ }
+ __syncthreads(); // Wait for shared data read until root thread writes
+ val = *((ValueType*) m_team_reduce);
+ }
+ else { // team <= warp
+ ValueType tmp( val ); // input might not be a register variable
+ cuda_shfl( val, tmp, blockDim.x * thread_id, blockDim.x * blockDim.y );
+ }
+ #endif
+ }
+
+ //--------------------------------------------------------------------------
+ /**\brief Reduction across a team
+ *
+ * Mapping of teams onto blocks:
+ * blockDim.x is "vector lanes"
+ * blockDim.y is team "threads"
+ * blockDim.z is number of teams per block
+ *
+ * Requires:
+ * blockDim.x is power two
+ * blockDim.x <= CudaTraits::WarpSize
+ * ( 0 == CudaTraits::WarpSize % ( blockDim.x * blockDim.y )
+ * OR
+ * ( 1 == blockDim.z )
+ */
+ template< typename ReducerType >
+ KOKKOS_INLINE_FUNCTION
+ typename std::enable_if< is_reducer< ReducerType >::value >::type
+ team_reduce( ReducerType const & reducer ) const noexcept
+ {
+ #ifdef __CUDA_ARCH__
+
+ typedef typename ReducerType::value_type value_type ;
+
+ value_type tmp( reducer.reference() );
+
+ // reduce within the warp using shuffle
+
+ const int wx =
+ ( threadIdx.x + blockDim.x * threadIdx.y ) & CudaTraits::WarpIndexMask ;
+
+ for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+
+ cuda_shfl_down( reducer.reference() , tmp , i , CudaTraits::WarpSize );
+
+ // Root of each vector lane reduces:
+ if ( 0 == threadIdx.x && wx < i ) {
+ reducer.join( tmp , reducer.reference() );
+ }
+ }
+
+ if ( 1 < blockDim.z ) { // team <= warp
+ // broadcast result from root vector lange of root thread
+
+ cuda_shfl( reducer.reference() , tmp
+ , blockDim.x * threadIdx.y , CudaTraits::WarpSize );
+
+ }
+ else { // team == block
+ // Reduce across warps using shared memory
+ // Broadcast result within block
+
+ // Number of warps, blockDim.y may not be power of two:
+ const int nw = ( blockDim.x * blockDim.y + CudaTraits::WarpIndexMask ) >> CudaTraits::WarpIndexShift ;
+
+ // Warp index:
+ const int wy = ( blockDim.x * threadIdx.y ) >> CudaTraits::WarpIndexShift ;
+
+ // Number of shared memory entries for the reduction:
+ int nsh = m_team_reduce_size / sizeof(value_type);
+
+ // Using at most one entry per warp:
+ if ( nw < nsh ) nsh = nw ;
+
+ __syncthreads(); // Wait before shared data write
+
+ if ( 0 == wx && wy < nsh ) {
+ ((value_type*) m_team_reduce)[wy] = tmp ;
+ }
+
+ // When more warps than shared entries:
+ for ( int i = nsh ; i < nw ; i += nsh ) {
+
+ __syncthreads();
+
+ if ( 0 == wx && i <= wy ) {
+ const int k = wy - i ;
+ if ( k < nsh ) {
+ reducer.join( *((value_type*) m_team_reduce + k) , tmp );
+ }
+ }
+ }
+
+ __syncthreads();
+
+ // One warp performs the inter-warp reduction:
+
+ if ( 0 == wy ) {
+
+ // Start at power of two covering nsh
+
+ for ( int i = 1 << ( 32 - __clz(nsh-1) ) ; ( i >>= 1 ) ; ) {
+ const int k = wx + i ;
+ if ( wx < i && k < nsh ) {
+ reducer.join( ((value_type*)m_team_reduce)[wx]
+ , ((value_type*)m_team_reduce)[k] );
+ __threadfence_block();
+ }
+ }
+ }
+
+ __syncthreads(); // Wait for reduction
+
+ // Broadcast result to all threads
+ reducer.reference() = *((value_type*)m_team_reduce);
+ }
+
+ #endif /* #ifdef __CUDA_ARCH__ */
+ }
+
+ //--------------------------------------------------------------------------
+ /** \brief Intra-team exclusive prefix sum with team_rank() ordering
+ * with intra-team non-deterministic ordering accumulation.
+ *
+ * The global inter-team accumulation value will, at the end of the
+ * league's parallel execution, be the scan's total.
+ * Parallel execution ordering of the league's teams is non-deterministic.
+ * As such the base value for each team's scan operation is similarly
+ * non-deterministic.
+ */
+ template< typename Type >
+ KOKKOS_INLINE_FUNCTION
+ Type team_scan( const Type & value , Type * const global_accum ) const
+ {
+ #ifdef __CUDA_ARCH__
+ Type * const base_data = (Type *) m_team_reduce ;
+
+ __syncthreads(); // Don't write in to shared data until all threads have entered this function
+
+ if ( 0 == threadIdx.y ) { base_data[0] = 0 ; }
+
+ base_data[ threadIdx.y + 1 ] = value ;
+
+ Impl::cuda_intra_block_reduce_scan<true,Impl::CudaJoinFunctor<Type>,void>( Impl::CudaJoinFunctor<Type>() , base_data + 1 );
+
+ if ( global_accum ) {
+ if ( blockDim.y == threadIdx.y + 1 ) {
+ base_data[ blockDim.y ] = atomic_fetch_add( global_accum , base_data[ blockDim.y ] );
+ }
+ __syncthreads(); // Wait for atomic
+ base_data[ threadIdx.y ] += base_data[ blockDim.y ] ;
+ }
+
+ return base_data[ threadIdx.y ];
+ #else
+ return Type();
+ #endif
+ }
+
+ /** \brief Intra-team exclusive prefix sum with team_rank() ordering.
+ *
+ * The highest rank thread can compute the reduction total as
+ * reduction_total = dev.team_scan( value ) + value ;
+ */
+ template< typename Type >
+ KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const {
+ return this->template team_scan<Type>( value , 0 );
+ }
+
+ //----------------------------------------
+
+ template< typename ReducerType >
+ KOKKOS_INLINE_FUNCTION static
+ typename std::enable_if< is_reducer< ReducerType >::value >::type
+ vector_reduce( ReducerType const & reducer )
+ {
+
+ #ifdef __CUDA_ARCH__
+ if(blockDim.x == 1) return;
+
+ // Intra vector lane shuffle reduction:
+ typename ReducerType::value_type tmp ( reducer.reference() );
+
+ for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
+ cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x );
+ if ( threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); }
+ }
+
+ // Broadcast from root lane to all other lanes.
+ // Cannot use "butterfly" algorithm to avoid the broadcast
+ // because floating point summation is not associative
+ // and thus different threads could have different results.
+
+ cuda_shfl( reducer.reference() , tmp , 0 , blockDim.x );
+ #endif
+ }
+
+ //--------------------------------------------------------------------------
+ /**\brief Global reduction across all blocks
+ *
+ * Return !0 if reducer contains the final value
+ */
+ template< typename ReducerType >
+ KOKKOS_INLINE_FUNCTION static
+ typename std::enable_if< is_reducer< ReducerType >::value , int >::type
+ global_reduce( ReducerType const & reducer
+ , int * const global_scratch_flags
+ , void * const global_scratch_space
+ , void * const shmem
+ , int const shmem_size
+ )
+ {
+ #ifdef __CUDA_ARCH__
+
+ typedef typename ReducerType::value_type value_type ;
+ typedef value_type volatile * pointer_type ;
+
+ // Number of shared memory entries for the reduction:
+ const int nsh = shmem_size / sizeof(value_type);
+
+ // Number of CUDA threads in the block, rank within the block
+ const int nid = blockDim.x * blockDim.y * blockDim.z ;
+ const int tid = threadIdx.x + blockDim.x * (
+ threadIdx.y + blockDim.y * threadIdx.z );
+
+ // Reduces within block using all available shared memory
+ // Contributes if it is the root "vector lane"
+
+ // wn == number of warps in the block
+ // wx == which lane within the warp
+ // wy == which warp within the block
+
+ const int wn = ( nid + CudaTraits::WarpIndexMask ) >> CudaTraits::WarpIndexShift ;
+ const int wx = tid & CudaTraits::WarpIndexMask ;
+ const int wy = tid >> CudaTraits::WarpIndexShift ;
+
+ //------------------------
+ { // Intra warp shuffle reduction from contributing CUDA threads
+
+ value_type tmp( reducer.reference() );
+
+ for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+
+ cuda_shfl_down( reducer.reference(), tmp, i, CudaTraits::WarpSize );
+
+ // Root of each vector lane reduces "thread" contribution
+ if ( 0 == threadIdx.x && wx < i ) {
+ reducer.join( & tmp , reducer.data() );
+ }
+ }
+
+ // Reduce across warps using shared memory.
+ // Number of warps may not be power of two.
+
+ __syncthreads(); // Wait before shared data write
+
+ // Number of shared memory entries for the reduction
+ // is at most one per warp
+ const int nentry = wn < nsh ? wn : nsh ;
+
+ if ( 0 == wx && wy < nentry ) {
+ // Root thread of warp 'wy' has warp's value to contribute
+ ((value_type*) shmem)[wy] = tmp ;
+ }
+
+ __syncthreads(); // Wait for write to be visible to block
+
+ // When more warps than shared entries
+ // then warps must take turns joining their contribution
+ // to the designated shared memory entry.
+ for ( int i = nentry ; i < wn ; i += nentry ) {
+
+ const int k = wy - i ;
+
+ if ( 0 == wx && i <= wy && k < nentry ) {
+ // Root thread of warp 'wy' has warp's value to contribute
+ reducer.join( ((value_type*) shmem) + k , & tmp );
+ }
+
+ __syncthreads(); // Wait for write to be visible to block
+ }
+
+ // One warp performs the inter-warp reduction:
+
+ if ( 0 == wy ) {
+
+ // Start fan-in at power of two covering nentry
+
+ for ( int i = ( 1 << ( 32 - __clz(nentry-1) ) ) ; ( i >>= 1 ) ; ) {
+ const int k = wx + i ;
+ if ( wx < i && k < nentry ) {
+ reducer.join( ((pointer_type)shmem) + wx
+ , ((pointer_type)shmem) + k );
+ __threadfence_block(); // Wait for write to be visible to warp
+ }
+ }
+ }
+ }
+ //------------------------
+ { // Write block's value to global_scratch_memory
+
+ int last_block = 0 ;
+
+ if ( 0 == wx ) {
+ reducer.copy( ((pointer_type)global_scratch_space)
+ + blockIdx.x * reducer.length()
+ , reducer.data() );
+
+ __threadfence(); // Wait until global write is visible.
+
+ last_block = gridDim.x ==
+ 1 + Kokkos::atomic_fetch_add(global_scratch_flags,1);
+
+ // If last block then reset count
+ if ( last_block ) *global_scratch_flags = 0 ;
+ }
+
+ last_block = __syncthreads_or( last_block );
+
+ if ( ! last_block ) return 0 ;
+
+ }
+ //------------------------
+ // Last block reads global_scratch_memory into shared memory.
+
+ const int nentry = nid < gridDim.x ?
+ ( nid < nsh ? nid : nsh ) :
+ ( gridDim.x < nsh ? gridDim.x : nsh ) ;
+
+ // nentry = min( nid , nsh , gridDim.x )
+
+ // whole block reads global memory into shared memory:
+
+ if ( tid < nentry ) {
+
+ const int offset = tid * reducer.length();
+
+ reducer.copy( ((pointer_type)shmem) + offset
+ , ((pointer_type)global_scratch_space) + offset );
+
+ for ( int i = nentry + tid ; i < gridDim.x ; i += nentry ) {
+ reducer.join( ((pointer_type)shmem) + offset
+ , ((pointer_type)global_scratch_space)
+ + i * reducer.length() );
+ }
+ }
+
+ __syncthreads(); // Wait for writes to be visible to block
+
+ if ( 0 == wy ) {
+
+ // Iterate to reduce shared memory to single warp fan-in size
+
+ const int nreduce = CudaTraits::WarpSize < nentry
+ ? CudaTraits::WarpSize : nentry ;
+
+ // nreduce = min( CudaTraits::WarpSize , nsh , gridDim.x )
+
+ if ( wx < nreduce && nreduce < nentry ) {
+ for ( int i = nreduce + wx ; i < nentry ; i += nreduce ) {
+ reducer.join( ((pointer_type)shmem) + wx
+ , ((pointer_type)shmem) + i );
+ }
+ __threadfence_block(); // Wait for writes to be visible to warp
+ }
+
+ // Start fan-in at power of two covering nentry
+
+ for ( int i = ( 1 << ( 32 - __clz(nreduce-1) ) ) ; ( i >>= 1 ) ; ) {
+ const int k = wx + i ;
+ if ( wx < i && k < nreduce ) {
+ reducer.join( ((pointer_type)shmem) + wx
+ , ((pointer_type)shmem) + k );
+ __threadfence_block(); // Wait for writes to be visible to warp
+ }
+ }
+
+ if ( 0 == wx ) {
+ reducer.copy( reducer.data() , (pointer_type)shmem );
+ return 1 ;
+ }
+ }
+ return 0 ;
+
+ #else
+ return 0 ;
+ #endif
+ }
+
+ //----------------------------------------
+ // Private for the driver
+
+ KOKKOS_INLINE_FUNCTION
+ CudaTeamMember( void * shared
+ , const int shared_begin
+ , const int shared_size
+ , void* scratch_level_1_ptr
+ , const int scratch_level_1_size
+ , const int arg_league_rank
+ , const int arg_league_size )
+ : m_team_reduce( shared )
+ , m_team_shared( ((char *)shared) + shared_begin , shared_size, scratch_level_1_ptr, scratch_level_1_size)
+ , m_team_reduce_size( shared_begin )
+ , m_league_rank( arg_league_rank )
+ , m_league_size( arg_league_size )
+ {}
+
+};
+
+} // namspace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<typename iType>
+struct TeamThreadRangeBoundariesStruct<iType,CudaTeamMember> {
+ typedef iType index_type;
+ const CudaTeamMember& member;
+ const iType start;
+ const iType end;
+
+ KOKKOS_INLINE_FUNCTION
+ TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count)
+ : member(thread_)
+ , start( 0 )
+ , end( count ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_)
+ : member(thread_)
+ , start( begin_ )
+ , end( end_ ) {}
+};
+
+
+
+template<typename iType>
+struct ThreadVectorRangeBoundariesStruct<iType,CudaTeamMember> {
+ typedef iType index_type;
+ const iType start;
+ const iType end;
+
+ KOKKOS_INLINE_FUNCTION
+ ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const iType& count)
+ : start( 0 ), end( count ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ ThreadVectorRangeBoundariesStruct (const iType& count)
+ : start( 0 ), end( count ) {}
+};
+
+} // namespace Impl
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >
+TeamThreadRange( const Impl::CudaTeamMember & thread, const iType & count ) {
+ return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count );
+}
+
+template< typename iType1, typename iType2 >
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
+ Impl::CudaTeamMember >
+TeamThreadRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) {
+ typedef typename std::common_type< iType1, iType2 >::type iType;
+ return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) );
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >
+ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& count) {
+ return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::CudaTeamMember> PerTeam(const Impl::CudaTeamMember& thread) {
+ return Impl::ThreadSingleStruct<Impl::CudaTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::CudaTeamMember> PerThread(const Impl::CudaTeamMember& thread) {
+ return Impl::VectorSingleStruct<Impl::CudaTeamMember>(thread);
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief Inter-thread parallel_for.
+ *
+ * Executes closure(iType i) for each i=[0..N).
+ *
+ * The range [0..N) is mapped to all threads of the the calling thread team.
+ */
+template<typename iType, class Closure >
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+ ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember>&
+ loop_boundaries
+ , const Closure & closure
+ )
+{
+ #ifdef __CUDA_ARCH__
+ for( iType i = loop_boundaries.start + threadIdx.y
+ ; i < loop_boundaries.end
+ ; i += blockDim.y )
+ closure(i);
+ #endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief Inter-thread parallel_reduce with a reducer.
+ *
+ * Executes closure(iType i, ValueType & val) for each i=[0..N)
+ *
+ * The range [0..N) is mapped to all threads of the
+ * calling thread team and a summation of val is
+ * performed and put into result.
+ */
+template< typename iType, class Closure, class ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce
+ ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember> &
+ loop_boundaries
+ , const Closure & closure
+ , const ReducerType & reducer
+ )
+{
+#ifdef __CUDA_ARCH__
+
+ reducer.init( reducer.reference() );
+
+ for( iType i = loop_boundaries.start + threadIdx.y
+ ; i < loop_boundaries.end
+ ; i += blockDim.y ) {
+ closure(i,reducer.reference());
+ }
+
+ loop_boundaries.member.team_reduce( reducer );
+
+#endif
+}
+
+
+/** \brief Inter-thread parallel_reduce assuming summation.
+ *
+ * Executes closure(iType i, ValueType & val) for each i=[0..N)
+ *
+ * The range [0..N) is mapped to all threads of the
+ * calling thread team and a summation of val is
+ * performed and put into result.
+ */
+template< typename iType, class Closure, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< ! Kokkos::is_reducer< ValueType >::value >::type
+parallel_reduce
+ ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::CudaTeamMember> &
+ loop_boundaries
+ , const Closure & closure
+ , ValueType & result
+ )
+{
+#ifdef __CUDA_ARCH__
+
+ Kokkos::Experimental::Sum<ValueType> reducer(result);
+
+ reducer.init( reducer.reference() );
+
+ for( iType i = loop_boundaries.start + threadIdx.y
+ ; i < loop_boundaries.end
+ ; i += blockDim.y ) {
+ closure(i,result);
+ }
+
+ loop_boundaries.member.team_reduce( reducer );
+
+#endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief Intra-thread vector parallel_for.
+ *
+ * Executes closure(iType i) for each i=[0..N)
+ *
+ * The range [0..N) is mapped to all vector lanes of the the calling thread.
+ */
+template<typename iType, class Closure >
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+ ( const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember>&
+ loop_boundaries
+ , const Closure & closure
+ )
+{
+#ifdef __CUDA_ARCH__
+ for ( iType i = loop_boundaries.start + threadIdx.x
+ ; i < loop_boundaries.end
+ ; i += blockDim.x ) {
+ closure(i);
+ }
+#endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief Intra-thread vector parallel_reduce.
+ *
+ * Calls closure(iType i, ValueType & val) for each i=[0..N).
+ *
+ * The range [0..N) is mapped to all vector lanes of
+ * the calling thread and a reduction of val is performed using +=
+ * and output into result.
+ *
+ * The identity value for the += operator is assumed to be the default
+ * constructed value.
+ */
+template< typename iType, class Closure, class ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< is_reducer< ReducerType >::value >::type
+parallel_reduce
+ ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember>
+ const & loop_boundaries
+ , Closure const & closure
+ , ReducerType const & reducer )
+{
+#ifdef __CUDA_ARCH__
+
+ reducer.init( reducer.reference() );
+
+ for ( iType i = loop_boundaries.start + threadIdx.x
+ ; i < loop_boundaries.end
+ ; i += blockDim.x ) {
+ closure(i,reducer.reference());
+ }
+
+ Impl::CudaTeamMember::vector_reduce( reducer );
+
+#endif
+}
+
+/** \brief Intra-thread vector parallel_reduce.
+ *
+ * Calls closure(iType i, ValueType & val) for each i=[0..N).
+ *
+ * The range [0..N) is mapped to all vector lanes of
+ * the calling thread and a reduction of val is performed using +=
+ * and output into result.
+ *
+ * The identity value for the += operator is assumed to be the default
+ * constructed value.
+ */
+template< typename iType, class Closure, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< ! is_reducer< ValueType >::value >::type
+parallel_reduce
+ ( Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember>
+ const & loop_boundaries
+ , Closure const & closure
+ , ValueType & result )
+{
+#ifdef __CUDA_ARCH__
+ result = ValueType();
+
+ for ( iType i = loop_boundaries.start + threadIdx.x
+ ; i < loop_boundaries.end
+ ; i += blockDim.x ) {
+ closure(i,result);
+ }
+
+ Impl::CudaTeamMember::vector_reduce(
+ Kokkos::Experimental::Sum<ValueType>(result ) );
+
+#endif
+}
+
+//----------------------------------------------------------------------------
+
+/** \brief Intra-thread vector parallel exclusive prefix sum.
+ *
+ * Executes closure(iType i, ValueType & val, bool final) for each i=[0..N)
+ *
+ * The range [0..N) is mapped to all vector lanes in the
+ * thread and a scan operation is performed.
+ * The last call to closure has final == true.
+ */
+template< typename iType, class Closure >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+ ( const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::CudaTeamMember >&
+ loop_boundaries
+ , const Closure & closure
+ )
+{
+
+#ifdef __CUDA_ARCH__
+
+ // Extract value_type from closure
+
+ using value_type =
+ typename Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::SCAN
+ , void
+ , Closure >::value_type ;
+
+ // Loop through boundaries by vector-length chunks
+ // must scan at each iteration
+
+ value_type accum = 0 ;
+
+ // All thread "lanes" must loop the same number of times.
+ // Determine an loop end for all thread "lanes."
+ // Requires:
+ // blockDim.x is power of two and thus
+ // ( end % blockDim.x ) == ( end & ( blockDim.x - 1 ) )
+ // 1 <= blockDim.x <= CudaTraits::WarpSize
+
+ const int mask = blockDim.x - 1 ;
+ const int rem = loop_boundaries.end & mask ; // == end % blockDim.x
+ const int end = loop_boundaries.end + ( rem ? blockDim.x - rem : 0 );
+
+ for ( int i = threadIdx.x ; i < end ; i += blockDim.x ) {
+
+ value_type val = 0 ;
+
+ // First acquire per-lane contributions:
+ if ( i < loop_boundaries.end ) closure( i , val , false );
+
+ value_type sval = val ;
+
+ // Bottom up inclusive scan in triangular pattern
+ // where each CUDA thread is the root of a reduction tree
+ // from the zeroth "lane" to itself.
+ // [t] += [t-1] if t >= 1
+ // [t] += [t-2] if t >= 2
+ // [t] += [t-4] if t >= 4
+ // ...
+
+ for ( int j = 1 ; j < blockDim.x ; j <<= 1 ) {
+ value_type tmp = 0 ;
+ Impl::cuda_shfl_up( tmp , sval , j , blockDim.x );
+ if ( j <= threadIdx.x ) { sval += tmp ; }
+ }
+
+ // Include accumulation and remove value for exclusive scan:
+ val = accum + sval - val ;
+
+ // Provide exclusive scan value:
+ if ( i < loop_boundaries.end ) closure( i , val , true );
+
+ // Accumulate the last value in the inclusive scan:
+ Impl::cuda_shfl( sval , sval , mask , blockDim.x );
+
+ accum += sval ;
+ }
+
+#endif
+}
+
+}
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
+#ifdef __CUDA_ARCH__
+ if(threadIdx.x == 0) lambda();
+#endif
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda) {
+#ifdef __CUDA_ARCH__
+ if(threadIdx.x == 0 && threadIdx.y == 0) lambda();
+#endif
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::CudaTeamMember>& , const FunctorType& lambda, ValueType& val) {
+#ifdef __CUDA_ARCH__
+ if(threadIdx.x == 0) lambda(val);
+ val = shfl(val,0,blockDim.x);
+#endif
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::CudaTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+#ifdef __CUDA_ARCH__
+ if(threadIdx.x == 0 && threadIdx.y == 0) {
+ lambda(val);
+ }
+ single_struct.team_member.team_broadcast(val,0);
+#endif
+}
+
+} // namespace Kokkos
+
+#endif /* defined( __CUDACC__ ) */
+
+#endif /* #ifndef KOKKOS_CUDA_TEAM_HPP */
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
index 33adc5b7dde681e3d914717cf455794da06d0da7..99d8fcc99907d89afc413440356652fdfdf5d599 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Vectorization.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,8 +44,6 @@
#define KOKKOS_CUDA_VECTORIZATION_HPP
#include <Kokkos_Macros.hpp>
-
-/* only compile this file if CUDA is enabled for Kokkos */
#ifdef KOKKOS_ENABLE_CUDA
#include <Kokkos_Cuda.hpp>
@@ -296,3 +294,4 @@ namespace Impl {
#endif // KOKKOS_ENABLE_CUDA
#endif
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
index cbbe15374e7b6000995eb132446464cf62cc1294..f5e2d87fb67982b0cfb7fcd9b7e6be254b9f790d 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_EXPERIMENTAL_CUDA_VIEW_HPP
#define KOKKOS_EXPERIMENTAL_CUDA_VIEW_HPP
-/* only compile this file if CUDA is enabled for Kokkos */
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_CUDA )
//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
index c2489137346d3ee3f5821209a8aa7ecbd8f60aa7..df4e3d37f62e6fb36b20334087d1c8dfbf673a7f 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -46,7 +46,7 @@
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
-#include "Kokkos_Macros.hpp"
+#include <Kokkos_Macros.hpp>
#if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
#include <cuda.h>
@@ -82,6 +82,8 @@ void cuda_abort( const char * const message )
} // namespace Impl
} // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_CUDA_ABORT_PREVENT_LINK_ERROR() {}
#endif /* #if defined(__CUDACC__) && defined( KOKKOS_ENABLE_CUDA ) */
#endif /* #ifndef KOKKOS_CUDA_ABORT_HPP */
diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
index a450ca36ae1bb0049c2abd142e20733edcaf2f7c..4f68d9c2c091a9355fae1a29fd7fc4567fc2eb2b 100644
--- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
@@ -236,13 +236,13 @@ struct MDRangePolicy
MDRangePolicy( lower_tmp, upper_tmp, tile_tmp );
#else
- if(m_lower.size()!=rank || m_upper.size() != rank)
+ if(static_cast<int>(m_lower.size()) != rank || static_cast<int>(m_upper.size()) != rank)
Kokkos::abort("MDRangePolicy: Constructor initializer lists have wrong size");
for ( auto i = 0; i < rank; ++i ) {
m_lower[i] = static_cast<array_index_type>(lower.begin()[i]);
m_upper[i] = static_cast<array_index_type>(upper.begin()[i]);
- if(tile.size()==rank)
+ if(static_cast<int>(tile.size())==rank)
m_tile[i] = static_cast<array_index_type>(tile.begin()[i]);
else
m_tile[i] = 0;
diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp
index cdfa4429f08f241d86bd32c3020f1b20c9a5a90b..1fe964a6d2cf5ae5fa69478c82e83429a762ddf4 100644
--- a/lib/kokkos/core/src/Kokkos_Complex.hpp
+++ b/lib/kokkos/core/src/Kokkos_Complex.hpp
@@ -44,6 +44,7 @@
#define KOKKOS_COMPLEX_HPP
#include <Kokkos_Atomic.hpp>
+#include <Kokkos_NumericTraits.hpp>
#include <complex>
#include <iostream>
@@ -324,9 +325,30 @@ public:
im_ /= src;
return *this;
}
+
+ KOKKOS_INLINE_FUNCTION
+ bool operator == (const complex<RealType>& src) {
+ return (re_ == src.re_) && (im_ == src.im_);
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ bool operator == (const RealType src) {
+ return (re_ == src) && (im_ == RealType(0));
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ bool operator != (const complex<RealType>& src) {
+ return (re_ != src.re_) || (im_ != src.im_);
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ bool operator != (const RealType src) {
+ return (re_ != src) || (im_ != RealType(0));
+ }
+
};
-//! Binary + operator for complex.
+//! Binary + operator for complex complex.
template<class RealType>
KOKKOS_INLINE_FUNCTION
complex<RealType>
@@ -334,6 +356,22 @@ operator + (const complex<RealType>& x, const complex<RealType>& y) {
return complex<RealType> (x.real () + y.real (), x.imag () + y.imag ());
}
+//! Binary + operator for complex scalar.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator + (const complex<RealType>& x, const RealType& y) {
+ return complex<RealType> (x.real () + y , x.imag ());
+}
+
+//! Binary + operator for scalar complex.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator + (const RealType& x, const complex<RealType>& y) {
+ return complex<RealType> (x + y.real (), y.imag ());
+}
+
//! Unary + operator for complex.
template<class RealType>
KOKKOS_INLINE_FUNCTION
@@ -350,6 +388,22 @@ operator - (const complex<RealType>& x, const complex<RealType>& y) {
return complex<RealType> (x.real () - y.real (), x.imag () - y.imag ());
}
+//! Binary - operator for complex scalar.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator - (const complex<RealType>& x, const RealType& y) {
+ return complex<RealType> (x.real () - y , x.imag ());
+}
+
+//! Binary - operator for scalar complex.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator - (const RealType& x, const complex<RealType>& y) {
+ return complex<RealType> (x - y.real (), - y.imag ());
+}
+
//! Unary - operator for complex.
template<class RealType>
KOKKOS_INLINE_FUNCTION
@@ -395,6 +449,16 @@ operator * (const RealType& x, const complex<RealType>& y) {
return complex<RealType> (x * y.real (), x * y.imag ());
}
+/// \brief Binary * operator for RealType times complex.
+///
+/// This function exists because the compiler doesn't know that
+/// RealType and complex<RealType> commute with respect to operator*.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType>
+operator * (const complex<RealType>& y, const RealType& x) {
+ return complex<RealType> (x * y.real (), x * y.imag ());
+}
//! Imaginary part of a complex number.
template<class RealType>
@@ -415,7 +479,25 @@ template<class RealType>
KOKKOS_INLINE_FUNCTION
RealType abs (const complex<RealType>& x) {
// FIXME (mfh 31 Oct 2014) Scale to avoid unwarranted overflow.
- return ::sqrt (real (x) * real (x) + imag (x) * imag (x));
+ return std::sqrt (real (x) * real (x) + imag (x) * imag (x));
+}
+
+//! Power of a complex number
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+Kokkos::complex<RealType> pow (const complex<RealType>& x, const RealType& e) {
+ RealType r = abs(x);
+ RealType phi = std::atan(x.imag()/x.real());
+ return std::pow(r,e) * Kokkos::complex<RealType>(std::cos(phi*e),std::sin(phi*e));
+}
+
+//! Square root of a complex number.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+Kokkos::complex<RealType> sqrt (const complex<RealType>& x) {
+ RealType r = abs(x);
+ RealType phi = std::atan(x.imag()/x.real());
+ return std::sqrt(r) * Kokkos::complex<RealType>(std::cos(phi*0.5),std::sin(phi*0.5));
}
//! Conjugate of a complex number.
@@ -425,6 +507,19 @@ complex<RealType> conj (const complex<RealType>& x) {
return complex<RealType> (real (x), -imag (x));
}
+//! Exponential of a complex number.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType> exp (const complex<RealType>& x) {
+ return std::exp(x.real()) * complex<RealType> (std::cos (x.imag()), std::sin(x.imag()));
+}
+
+//! Exponential of a complex number.
+template<class RealType>
+KOKKOS_INLINE_FUNCTION
+complex<RealType> pow (const complex<RealType>& x) {
+ return std::exp(x.real()) * complex<RealType> (std::cos (x.imag()), std::sin(x.imag()));
+}
//! Binary operator / for complex and real numbers
template<class RealType1, class RealType2>
@@ -461,6 +556,14 @@ operator / (const complex<RealType>& x, const complex<RealType>& y) {
}
}
+//! Binary operator / for complex and real numbers
+template<class RealType1, class RealType2>
+KOKKOS_INLINE_FUNCTION
+complex<RealType1>
+operator / (const RealType1& x, const complex<RealType2>& y) {
+ return complex<RealType1> (x)/y;
+}
+
//! Equality operator for two complex numbers.
template<class RealType>
KOKKOS_INLINE_FUNCTION
@@ -468,9 +571,13 @@ bool operator == (const complex<RealType>& x, const complex<RealType>& y) {
return real (x) == real (y) && imag (x) == imag (y);
}
-//! Equality operator for std::complex and Kokkos::complex.
+/// \brief Equality operator for std::complex and Kokkos::complex.
+///
+/// This cannot be a device function, since std::real is not.
+/// Otherwise, CUDA builds will give compiler warnings ("warning:
+/// calling a constexpr __host__ function("real") from a __host__
+/// __device__ function("operator==") is not allowed").
template<class RealType>
-KOKKOS_INLINE_FUNCTION
bool operator == (const std::complex<RealType>& x, const complex<RealType>& y) {
return std::real (x) == real (y) && std::imag (x) == imag (y);
}
@@ -533,6 +640,15 @@ std::ostream& operator >> (std::ostream& os, complex<RealType>& x) {
}
+template<class T>
+struct reduction_identity<Kokkos::complex<T> > {
+ typedef reduction_identity<T> t_red_ident;
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static Kokkos::complex<T> sum()
+ {return Kokkos::complex<T>(t_red_ident::sum(),t_red_ident::sum());}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static Kokkos::complex<T> prod()
+ {return Kokkos::complex<T>(t_red_ident::prod(),t_red_ident::sum());}
+};
+
} // namespace Kokkos
#endif // KOKKOS_COMPLEX_HPP
diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp
index cfcdabf95e3e085cf388f14e99fb6b4db3d8c654..9a2b53e1570664fd1a98b20c187b78790fb5c656 100644
--- a/lib/kokkos/core/src/Kokkos_Concepts.hpp
+++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp
@@ -200,7 +200,14 @@ public:
, Kokkos::DefaultHostExecutionSpace , execution_space
>::type host_execution_space ;
#else
- typedef execution_space host_execution_space ;
+ #if defined( KOKKOS_ENABLE_OPENMPTARGET )
+ typedef typename std::conditional
+ < std::is_same< execution_space , Kokkos::Experimental::OpenMPTarget >::value
+ , Kokkos::DefaultHostExecutionSpace , execution_space
+ >::type host_execution_space ;
+ #else
+ typedef execution_space host_execution_space ;
+ #endif
#endif
typedef typename std::conditional
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
index 16c1bce902d47f38a1cd455df8f8900d3e73c0a5..19de791c0ff118a434235cc1c44923ad103c3f70 100644
--- a/lib/kokkos/core/src/Kokkos_Core.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core.hpp
@@ -57,11 +57,16 @@
#include <Kokkos_OpenMP.hpp>
#endif
+//#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+#include <Kokkos_OpenMPTarget.hpp>
+#include <Kokkos_OpenMPTargetSpace.hpp>
+//#endif
+
#if defined( KOKKOS_ENABLE_QTHREADS )
#include <Kokkos_Qthreads.hpp>
#endif
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
#include <Kokkos_Threads.hpp>
#endif
@@ -69,8 +74,8 @@
#include <Kokkos_Cuda.hpp>
#endif
-#include <Kokkos_MemoryPool.hpp>
#include <Kokkos_Pair.hpp>
+#include <Kokkos_MemoryPool.hpp>
#include <Kokkos_Array.hpp>
#include <Kokkos_View.hpp>
#include <Kokkos_Vectorization.hpp>
@@ -167,3 +172,4 @@ void * kokkos_realloc( void * arg_alloc , const size_t arg_alloc_size )
//----------------------------------------------------------------------------
#endif
+
diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
index 4029bf599c6b564a8bc6bb2b6d20f9472fe19be5..09081d238710ac0673e544433e13cc58902e06b4 100644
--- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
@@ -96,7 +96,7 @@ class Serial; ///< Execution space main process on CPU.
class Qthreads; ///< Execution space with Qthreads back-end.
#endif
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
class Threads; ///< Execution space with pthreads back-end.
#endif
@@ -104,6 +104,14 @@ class Threads; ///< Execution space with pthreads back-end.
class OpenMP; ///< OpenMP execution space.
#endif
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+namespace Experimental {
+class OpenMPTarget; ///< OpenMPTarget execution space.
+class OpenMPTargetSpace;
+}
+#endif
+
+
#if defined( KOKKOS_ENABLE_CUDA )
class CudaSpace; ///< Memory space on Cuda GPU
class CudaUVMSpace; ///< Memory space on Cuda GPU with UVM
@@ -121,12 +129,14 @@ struct Device;
/// Define Kokkos::DefaultExecutionSpace as per configuration option
/// or chosen from the enabled execution spaces in the following order:
-/// Kokkos::Cuda, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Serial
+/// Kokkos::Cuda, Kokkos::Experimental::OpenMPTarget, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Serial
namespace Kokkos {
#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
typedef Cuda DefaultExecutionSpace;
+#elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
+ typedef Experimental::OpenMPTarget DefaultExecutionSpace ;
#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
typedef OpenMP DefaultExecutionSpace;
#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
@@ -136,7 +146,7 @@ namespace Kokkos {
#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
typedef Serial DefaultExecutionSpace;
#else
-# error "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qthreads, or Kokkos::Serial."
+# error "At least one of the following execution spaces must be defined in order to use Kokkos: Kokkos::Cuda, Kokkos::Experimental::OpenMPTarget, Kokkos::OpenMP, Kokkos::Threads, Kokkos::Qthreads, or Kokkos::Serial."
#endif
#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
@@ -149,7 +159,7 @@ namespace Kokkos {
typedef Serial DefaultHostExecutionSpace;
#elif defined( KOKKOS_ENABLE_OPENMP )
typedef OpenMP DefaultHostExecutionSpace;
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
typedef Threads DefaultHostExecutionSpace;
//#elif defined( KOKKOS_ENABLE_QTHREADS )
// typedef Qthreads DefaultHostExecutionSpace;
@@ -254,6 +264,21 @@ template< class FunctorType, class ExecPolicy, class ExecutionSapce =
} // namespace Impl
+namespace Experimental {
+template<class ScalarType , class Space = HostSpace> struct Sum;
+template<class ScalarType , class Space = HostSpace> struct Prod;
+template<class ScalarType , class Space = HostSpace> struct Min;
+template<class ScalarType , class Space = HostSpace> struct Max;
+template<class ScalarType , class Space = HostSpace> struct MinMax;
+template<class ScalarType , class Index, class Space = HostSpace> struct MinLoc;
+template<class ScalarType , class Index, class Space = HostSpace> struct MaxLoc;
+template<class ScalarType , class Index, class Space = HostSpace> struct MinMaxLoc;
+template<class ScalarType , class Space = HostSpace> struct BAnd;
+template<class ScalarType , class Space = HostSpace> struct BOr;
+template<class ScalarType , class Space = HostSpace> struct LAnd;
+template<class ScalarType , class Space = HostSpace> struct LOr;
+}
} // namespace Kokkos
#endif /* #ifndef KOKKOS_CORE_FWD_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
index 433cac5e518cfbb40a413e1b5984994d54bfacbd..f0f0f874580b9bbe028d5fdb13183ea5211aea78 100644
--- a/lib/kokkos/core/src/Kokkos_Cuda.hpp
+++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp
@@ -44,12 +44,11 @@
#ifndef KOKKOS_CUDA_HPP
#define KOKKOS_CUDA_HPP
-#include <Kokkos_Core_fwd.hpp>
-
-// If CUDA execution space is enabled then use this header file.
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_CUDA )
+#include <Kokkos_Core_fwd.hpp>
+
#include <iosfwd>
#include <vector>
@@ -214,6 +213,8 @@ public:
//@}
//--------------------------------------------------------------------------
+ static const char* name();
+
private:
cudaStream_t m_stream ;
@@ -291,6 +292,7 @@ struct VerifyExecutionCanAccessMemorySpace
#include <Cuda/Kokkos_CudaExec.hpp>
#include <Cuda/Kokkos_Cuda_View.hpp>
+#include <Cuda/Kokkos_Cuda_Team.hpp>
#include <Cuda/Kokkos_Cuda_Parallel.hpp>
#include <Cuda/Kokkos_Cuda_Task.hpp>
@@ -300,5 +302,3 @@ struct VerifyExecutionCanAccessMemorySpace
#endif /* #if defined( KOKKOS_ENABLE_CUDA ) */
#endif /* #ifndef KOKKOS_CUDA_HPP */
-
-
diff --git a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
index 2bbf631b7386a96d73a40c269676a6673db7995b..307ab193b187f51c2e6fa3886c221c106f19b6fa 100644
--- a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,10 +44,11 @@
#ifndef KOKKOS_CUDASPACE_HPP
#define KOKKOS_CUDASPACE_HPP
-#include <Kokkos_Core_fwd.hpp>
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_CUDA )
+#include <Kokkos_Core_fwd.hpp>
+
#include <iosfwd>
#include <typeinfo>
#include <string>
@@ -717,7 +718,7 @@ private:
static ::cudaTextureObject_t
attach_texture_object( const unsigned sizeof_alias
, void * const alloc_ptr
- , const size_t alloc_size );
+ , const size_t alloc_size );
static RecordBase s_root_record ;
diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
index db4d67ae7d9656a998c1d3ff867dc6c1601562b7..375a2d37440f0545c596edbb074a8d5035de8ce8 100644
--- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
+++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
@@ -565,5 +565,3 @@ ThreadVectorRange( const TeamMemberType&, const iType& count );
#endif /* #define KOKKOS_EXECPOLICY_HPP */
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
index fc39ce0e5bc04c4a9f2c6ee91580dbc43a45d8ef..e224cd4e84a03df491ed0440c0ffcd5d5f1b3491 100644
--- a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
@@ -44,12 +44,11 @@
#ifndef KOKKOS_HBWSPACE_HPP
#define KOKKOS_HBWSPACE_HPP
-#include <Kokkos_HostSpace.hpp>
-
-/*--------------------------------------------------------------------------*/
-
+#include <Kokkos_Macros.hpp>
#ifdef KOKKOS_ENABLE_HBWSPACE
+#include <Kokkos_HostSpace.hpp>
+
namespace Kokkos {
namespace Experimental {
@@ -114,7 +113,7 @@ public:
// typedef Kokkos::Qthreads execution_space;
#elif defined( KOKKOS_ENABLE_OPENMP )
typedef Kokkos::OpenMP execution_space;
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
typedef Kokkos::Threads execution_space;
//#elif defined( KOKKOS_ENABLE_QTHREADS )
// typedef Kokkos::Qthreads execution_space;
@@ -348,5 +347,5 @@ struct VerifyExecutionCanAccessMemorySpace< Kokkos::Experimental::HBWSpace, Kokk
} // namespace Kokkos
#endif
-
#endif // #define KOKKOS_HBWSPACE_HPP
+
diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
index 82006665ce0a6a4ba37ae88ad8e7456d4c75101a..d00cce8f608ee261dda128206cb2a182633b492f 100644
--- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
@@ -117,7 +117,7 @@ public:
// typedef Kokkos::Qthreads execution_space;
#elif defined( KOKKOS_ENABLE_OPENMP )
typedef Kokkos::OpenMP execution_space;
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
typedef Kokkos::Threads execution_space;
//#elif defined( KOKKOS_ENABLE_QTHREADS )
// typedef Kokkos::Qthreads execution_space;
@@ -265,7 +265,7 @@ public:
return (SharedAllocationRecord *) 0;
#endif
}
-
+
/**\brief Allocate tracked memory in the space */
static
@@ -316,3 +316,4 @@ struct DeepCopy< HostSpace, HostSpace, ExecutionSpace > {
} // namespace Kokkos
#endif // #define KOKKOS_HOSTSPACE_HPP
+
diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp
index 8ffbc8bb03d7cc3ed9693c3c5feb727edbdc4b4c..f300a6d9f694488980d16895293333ce99ca8f62 100644
--- a/lib/kokkos/core/src/Kokkos_Layout.hpp
+++ b/lib/kokkos/core/src/Kokkos_Layout.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -47,7 +47,7 @@
#ifndef KOKKOS_LAYOUT_HPP
#define KOKKOS_LAYOUT_HPP
-#include <stddef.h>
+#include <cstddef>
#include <impl/Kokkos_Traits.hpp>
#include <impl/Kokkos_Tags.hpp>
@@ -62,7 +62,7 @@ enum { ARRAY_LAYOUT_MAX_RANK = 8 };
///
/// This is an example of a \c MemoryLayout template parameter of
/// View. The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.
+/// multi-index (i0, i1, ..., ik) to a memory location.
///
/// "Layout left" indicates a mapping where the leftmost index i0
/// refers to contiguous access, and strides increase for dimensions
@@ -95,7 +95,7 @@ struct LayoutLeft {
///
/// This is an example of a \c MemoryLayout template parameter of
/// View. The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.
+/// multi-index (i0, i1, ..., ik) to a memory location.
///
/// "Right layout" indicates a mapping where the rightmost index ik
/// refers to contiguous access, and strides increase for dimensions
@@ -130,7 +130,7 @@ struct LayoutStride {
typedef LayoutStride array_layout ;
size_t dimension[ ARRAY_LAYOUT_MAX_RANK ] ;
- size_t stride[ ARRAY_LAYOUT_MAX_RANK ] ;
+ size_t stride[ ARRAY_LAYOUT_MAX_RANK ] ;
LayoutStride( LayoutStride const & ) = default ;
LayoutStride( LayoutStride && ) = default ;
@@ -192,7 +192,7 @@ struct LayoutStride {
///
/// This is an example of a \c MemoryLayout template parameter of
/// View. The memory layout describes how View maps from a
-/// multi-index (i0, i1, ..., ik) to a memory location.
+/// multi-index (i0, i1, ..., ik) to a memory location.
///
/// "Tiled layout" indicates a mapping to contiguously stored
/// <tt>ArgN0</tt> by <tt>ArgN1</tt> tiles for the rightmost two
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index c138b08c94a5a9f93e7faeb067283a221486cb4a..1439dbd3f85f6b02dfd0273420c572e93bc0b3e5 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -48,9 +48,10 @@
/** Pick up configure / build options via #define macros:
*
* KOKKOS_ENABLE_CUDA Kokkos::Cuda execution and memory spaces
- * KOKKOS_ENABLE_PTHREAD Kokkos::Threads execution space
+ * KOKKOS_ENABLE_THREADS Kokkos::Threads execution space
* KOKKOS_ENABLE_QTHREADS Kokkos::Qthreads execution space
* KOKKOS_ENABLE_OPENMP Kokkos::OpenMP execution space
+ * KOKKOS_ENABLE_OPENMPTARGET Kokkos::Experimental::OpenMPTarget execution space
* KOKKOS_ENABLE_HWLOC HWLOC library is available.
* KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK Insert array bounds checks, is expensive!
* KOKKOS_ENABLE_MPI Negotiate MPI/execution space interactions.
@@ -414,6 +415,7 @@
// There is zero or one default execution space specified.
#if 1 < ( ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) ? 1 : 0 ) + \
+ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) ? 1 : 0 ) + \
( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \
( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \
( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) ? 1 : 0 ) + \
@@ -424,15 +426,18 @@
// If default is not specified then chose from enabled execution spaces.
// Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL
#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
+#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
//#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS )
#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
#elif defined( KOKKOS_ENABLE_CUDA )
#define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA
+#elif defined( KOKKOS_ENABLE_OPENMPTARGET )
+ #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET
#elif defined( KOKKOS_ENABLE_OPENMP )
#define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
#define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS
//#elif defined( KOKKOS_ENABLE_QTHREADS )
// #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS
@@ -459,10 +464,17 @@
#endif
//----------------------------------------------------------------------------
-// Enable Profiling by default
+// If compiling with CUDA then must be using CUDA 8 or better
+// and use relocateable device code to enable the task policy.
+// nvcc relocatable device code option: --relocatable-device-code=true
-#ifndef KOKKOS_ENABLE_PROFILING
- #define KOKKOS_ENABLE_PROFILING 1
+#if ( defined( KOKKOS_ENABLE_CUDA ) )
+ #if ( 8000 <= CUDA_VERSION ) && defined( KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE )
+ #define KOKKOS_ENABLE_TASKDAG
+ #endif
+#else
+ #define KOKKOS_ENABLE_TASKDAG
#endif
#endif // #ifndef KOKKOS_MACROS_HPP
+
diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
index eadad10b4991db1e98410f8eafcd77ad9bc87db0..dbf1ad8057fe87ecab80f3d29eed98952be19520 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -47,1513 +47,664 @@
#include <Kokkos_Core_fwd.hpp>
#include <Kokkos_Parallel.hpp>
#include <Kokkos_Atomic.hpp>
-#include <impl/Kokkos_BitOps.hpp>
+#include <impl/Kokkos_ConcurrentBitset.hpp>
#include <impl/Kokkos_Error.hpp>
#include <impl/Kokkos_SharedAlloc.hpp>
-#include <limits>
-#include <algorithm>
-#include <chrono>
-
-// How should errors be handled? In general, production code should return a
-// value indicating failure so the user can decide how the error is handled.
-// While experimental, code can abort instead. If KOKKOS_ENABLE_MEMPOOL_PRINTERR is
-// defined, the code will abort with an error message. Otherwise, the code will
-// return with a value indicating failure when possible, or do nothing instead.
-//#define KOKKOS_ENABLE_MEMPOOL_PRINTERR
-
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_CONSTRUCTOR_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_ACTIVE_SUPERBLOCKS
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
-//#define KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
-
-//----------------------------------------------------------------------------
-
namespace Kokkos {
-namespace Experimental {
-namespace MempoolImpl {
-
-template < typename T, typename ExecutionSpace >
-struct initialize_array {
- typedef ExecutionSpace execution_space;
- typedef typename ExecutionSpace::size_type size_type;
-
- T * m_data;
- T m_value;
-
- initialize_array( T * d, size_t size, T v ) : m_data( d ), m_value( v )
- {
- Kokkos::parallel_for( size, *this );
-
- execution_space::fence();
- }
-
- KOKKOS_INLINE_FUNCTION
- void operator()( size_type i ) const { m_data[i] = m_value; }
-};
+template< typename DeviceType >
+class MemoryPool {
+private:
-template <typename Bitset>
-struct bitset_count
-{
- typedef typename Bitset::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
- typedef typename Bitset::size_type value_type;
- typedef typename Bitset::word_type word_type;
+ typedef typename Kokkos::Impl::concurrent_bitset CB ;
+
+ enum : uint32_t { bits_per_int_lg2 = CB::bits_per_int_lg2 };
+ enum : uint32_t { state_shift = CB::state_shift };
+ enum : uint32_t { state_used_mask = CB::state_used_mask };
+ enum : uint32_t { state_header_mask = CB::state_header_mask };
+ enum : uint32_t { max_bit_count_lg2 = CB::max_bit_count_lg2 };
+ enum : uint32_t { max_bit_count = CB::max_bit_count };
+
+ /* Defaults for min block, max block, and superblock sizes */
+ enum : uint32_t { MIN_BLOCK_SIZE_LG2 = 6 /* 64 bytes */ };
+ enum : uint32_t { MAX_BLOCK_SIZE_LG2 = 12 /* 4k bytes */ };
+ enum : uint32_t { SUPERBLOCK_SIZE_LG2 = 16 /* 64k bytes */ };
+
+ enum : uint32_t { HINT_PER_BLOCK_SIZE = 2 };
+
+ /* Each superblock has a concurrent bitset state
+ * which is an array of uint32_t integers.
+ * [ { block_count_lg2 : state_shift bits
+ * , used_block_count : ( 32 - state_shift ) bits
+ * }
+ * , { block allocation bit set }* ]
+ *
+ * As superblocks are assigned (allocated) to a block size
+ * and released (deallocated) back to empty the superblock state
+ * is concurrently updated.
+ */
+
+ typedef typename DeviceType::memory_space base_memory_space ;
+
+ enum { accessible =
+ Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace
+ , base_memory_space >::accessible };
+
+ typedef Kokkos::Impl::SharedAllocationTracker Tracker ;
+ typedef Kokkos::Impl::SharedAllocationRecord
+ < base_memory_space > Record ;
+
+ Tracker m_tracker ;
+ uint32_t * m_sb_state_array ;
+ uint32_t m_sb_state_size ;
+ uint32_t m_sb_size_lg2 ;
+ uint32_t m_max_block_size_lg2 ;
+ uint32_t m_min_block_size_lg2 ;
+ int32_t m_sb_count ;
+ int32_t m_hint_offset ; // Offset to K * #block_size array of hints
+ int32_t m_data_offset ; // Offset to 0th superblock data
+ int32_t m_unused_padding ;
- word_type * m_words;
- value_type & m_result;
+public:
- bitset_count( word_type * w, value_type num_words, value_type & r )
- : m_words( w ), m_result( r )
- {
- parallel_reduce( num_words, *this, m_result );
- }
+ //--------------------------------------------------------------------------
KOKKOS_INLINE_FUNCTION
- void init( value_type & v ) const
- { v = 0; }
+ size_t capacity() const noexcept
+ { return size_t(m_sb_count) << m_sb_size_lg2 ; }
KOKKOS_INLINE_FUNCTION
- void join( volatile value_type & dst, volatile value_type const & src ) const
- { dst += src; }
+ size_t min_block_size() const noexcept
+ { return ( 1LU << m_min_block_size_lg2 ); }
KOKKOS_INLINE_FUNCTION
- void operator()( size_type i, value_type & count ) const
- {
- count += Kokkos::Impl::bit_count( m_words[i] );
- }
-};
-
-template < typename Device >
-class Bitset {
-public:
- typedef typename Device::execution_space execution_space;
- typedef typename Device::memory_space memory_space;
- typedef unsigned word_type;
- typedef unsigned size_type;
-
- typedef Kokkos::Impl::DeepCopy< memory_space, Kokkos::HostSpace > raw_deep_copy;
-
- // Define some constants.
- enum {
- // Size of bitset word. Should be 32.
- WORD_SIZE = sizeof(word_type) * CHAR_BIT,
- LG_WORD_SIZE = Kokkos::Impl::integral_power_of_two( WORD_SIZE ),
- WORD_MASK = WORD_SIZE - 1
+ size_t max_block_size() const noexcept
+ { return ( 1LU << m_max_block_size_lg2 ); }
+
+ struct usage_statistics {
+ size_t capacity_bytes ; ///< Capacity in bytes
+ size_t superblock_bytes ; ///< Superblock size in bytes
+ size_t max_block_bytes ; ///< Maximum block size in bytes
+ size_t min_block_bytes ; ///< Minimum block size in bytes
+ size_t capacity_superblocks ; ///< Number of superblocks
+ size_t consumed_superblocks ; ///< Superblocks assigned to allocations
+ size_t consumed_blocks ; ///< Number of allocations
+ size_t consumed_bytes ; ///< Bytes allocated
+ size_t reserved_blocks ; ///< Unallocated blocks in assigned superblocks
+ size_t reserved_bytes ; ///< Unallocated bytes in assigned superblocks
};
-private:
- word_type * m_words;
- size_type m_size;
- size_type m_num_words;
- word_type m_last_word_mask;
-
-public:
- ~Bitset() = default;
- Bitset() = default;
- Bitset( Bitset && ) = default;
- Bitset( const Bitset & ) = default;
- Bitset & operator = ( Bitset && ) = default;
- Bitset & operator = ( const Bitset & ) = default;
-
- void init( void * w, size_type s )
- {
- // Assumption: The size of the memory pointed to by w is a multiple of
- // sizeof(word_type).
-
- m_words = reinterpret_cast<word_type*>( w );
- m_size = s;
- m_num_words = ( s + WORD_SIZE - 1 ) >> LG_WORD_SIZE;
- m_last_word_mask = m_size & WORD_MASK ? ( word_type(1) << ( m_size & WORD_MASK ) ) - 1 : 0;
-
- reset();
- }
-
- size_type size() const { return m_size; }
-
- size_type count() const
- {
- size_type val = 0;
- bitset_count< Bitset > bc( m_words, m_num_words, val );
- return val;
- }
-
- void set()
- {
- // Set all the bits.
- initialize_array< word_type, execution_space > ia( m_words, m_num_words, ~word_type(0) );
-
- if ( m_last_word_mask ) {
- // Clear the unused bits in the last block.
- raw_deep_copy( m_words + ( m_num_words - 1 ), &m_last_word_mask, sizeof(word_type) );
- }
- }
-
- void reset()
- {
- initialize_array< word_type, execution_space > ia( m_words, m_num_words, word_type(0) );
- }
-
- KOKKOS_FORCEINLINE_FUNCTION
- bool test( size_type i ) const
- {
- size_type word_pos = i >> LG_WORD_SIZE;
- word_type word = volatile_load( &m_words[ word_pos ] );
- word_type mask = word_type(1) << ( i & WORD_MASK );
-
- return word & mask;
- }
-
- KOKKOS_FORCEINLINE_FUNCTION
- bool set( size_type i ) const
- {
- size_type word_pos = i >> LG_WORD_SIZE;
- word_type mask = word_type(1) << ( i & WORD_MASK );
-
- return !( atomic_fetch_or( &m_words[ word_pos ], mask ) & mask );
- }
-
- KOKKOS_FORCEINLINE_FUNCTION
- bool reset( size_type i ) const
- {
- size_type word_pos = i >> LG_WORD_SIZE;
- word_type mask = word_type(1) << ( i & WORD_MASK );
-
- return atomic_fetch_and( &m_words[ word_pos ], ~mask ) & mask;
- }
-
- KOKKOS_FORCEINLINE_FUNCTION
- Kokkos::pair< bool, word_type >
- fetch_word_set( size_type i ) const
- {
- size_type word_pos = i >> LG_WORD_SIZE;
- word_type mask = word_type(1) << ( i & WORD_MASK );
-
- Kokkos::pair<bool, word_type> result;
- result.second = atomic_fetch_or( &m_words[ word_pos ], mask );
- result.first = !( result.second & mask );
-
- return result;
- }
-
- KOKKOS_FORCEINLINE_FUNCTION
- Kokkos::pair< bool, word_type >
- fetch_word_reset( size_type i ) const
- {
- size_type word_pos = i >> LG_WORD_SIZE;
- word_type mask = word_type(1) << ( i & WORD_MASK );
+ void get_usage_statistics( usage_statistics & stats ) const
+ {
+ Kokkos::HostSpace host ;
- Kokkos::pair<bool, word_type> result;
- result.second = atomic_fetch_and( &m_words[ word_pos ], ~mask );
- result.first = result.second & mask;
+ const size_t alloc_size = m_hint_offset * sizeof(uint32_t);
- return result;
- }
+ uint32_t * const sb_state_array =
+ accessible ? m_sb_state_array : (uint32_t *) host.allocate(alloc_size);
- KOKKOS_FORCEINLINE_FUNCTION
- Kokkos::pair< bool, word_type >
- set_any_in_word( size_type & pos ) const
- {
- size_type word_pos = pos >> LG_WORD_SIZE;
- word_type word = volatile_load( &m_words[ word_pos ] );
-
- // Loop until there are no more unset bits in the word.
- while ( ~word ) {
- // Find the first unset bit in the word.
- size_type bit = Kokkos::Impl::bit_scan_forward( ~word );
-
- // Try to set the bit.
- word_type mask = word_type(1) << bit;
- word = atomic_fetch_or( &m_words[ word_pos ], mask );
-
- if ( !( word & mask ) ) {
- // Successfully set the bit.
- pos = ( word_pos << LG_WORD_SIZE ) + bit;
-
- return Kokkos::pair<bool, word_type>( true, word );
+ if ( ! accessible ) {
+ Kokkos::Impl::DeepCopy< Kokkos::HostSpace , base_memory_space >
+ ( sb_state_array , m_sb_state_array , alloc_size );
}
- }
-
- // Didn't find a free bit in this word.
- return Kokkos::pair<bool, word_type>( false, word_type(0) );
- }
- KOKKOS_FORCEINLINE_FUNCTION
- Kokkos::pair< bool, word_type >
- set_any_in_word( size_type & pos, word_type word_mask ) const
- {
- size_type word_pos = pos >> LG_WORD_SIZE;
- word_type word = volatile_load( &m_words[ word_pos ] );
- word = ( ~word ) & word_mask;
-
- // Loop until there are no more unset bits in the word.
- while ( word ) {
- // Find the first unset bit in the word.
- size_type bit = Kokkos::Impl::bit_scan_forward( word );
-
- // Try to set the bit.
- word_type mask = word_type(1) << bit;
- word = atomic_fetch_or( &m_words[ word_pos ], mask );
-
- if ( !( word & mask ) ) {
- // Successfully set the bit.
- pos = ( word_pos << LG_WORD_SIZE ) + bit;
-
- return Kokkos::pair<bool, word_type>( true, word );
+ stats.superblock_bytes = ( 1LU << m_sb_size_lg2 );
+ stats.max_block_bytes = ( 1LU << m_max_block_size_lg2 );
+ stats.min_block_bytes = ( 1LU << m_min_block_size_lg2 );
+ stats.capacity_bytes = stats.superblock_bytes * m_sb_count ;
+ stats.capacity_superblocks = m_sb_count ;
+ stats.consumed_superblocks = 0 ;
+ stats.consumed_blocks = 0 ;
+ stats.consumed_bytes = 0 ;
+ stats.reserved_blocks = 0 ;
+ stats.reserved_bytes = 0 ;
+
+ const uint32_t * sb_state_ptr = sb_state_array ;
+
+ for ( int32_t i = 0 ; i < m_sb_count
+ ; ++i , sb_state_ptr += m_sb_state_size ) {
+
+ const uint32_t block_count_lg2 = (*sb_state_ptr) >> state_shift ;
+
+ if ( block_count_lg2 ) {
+ const uint32_t block_count = 1u << block_count_lg2 ;
+ const uint32_t block_size_lg2 = m_sb_size_lg2 - block_count_lg2 ;
+ const uint32_t block_size = 1u << block_size_lg2 ;
+ const uint32_t block_used = (*sb_state_ptr) & state_used_mask ;
+
+ stats.consumed_superblocks++ ;
+ stats.consumed_blocks += block_used ;
+ stats.consumed_bytes += block_used * block_size ;
+ stats.reserved_blocks += block_count - block_used ;
+ stats.reserved_bytes += (block_count - block_used ) * block_size ;
+ }
}
- word = ( ~word ) & word_mask;
+ if ( ! accessible ) {
+ host.deallocate( sb_state_array, alloc_size );
+ }
}
- // Didn't find a free bit in this word.
- return Kokkos::pair<bool, word_type>( false, word_type(0) );
- }
+ void print_state( std::ostream & s ) const
+ {
+ Kokkos::HostSpace host ;
- KOKKOS_FORCEINLINE_FUNCTION
- Kokkos::pair< bool, word_type >
- reset_any_in_word( size_type & pos ) const
- {
- size_type word_pos = pos >> LG_WORD_SIZE;
- word_type word = volatile_load( &m_words[ word_pos ] );
-
- // Loop until there are no more set bits in the word.
- while ( word ) {
- // Find the first unset bit in the word.
- size_type bit = Kokkos::Impl::bit_scan_forward( word );
-
- // Try to reset the bit.
- word_type mask = word_type(1) << bit;
- word = atomic_fetch_and( &m_words[ word_pos ], ~mask );
-
- if ( word & mask ) {
- // Successfully reset the bit.
- pos = ( word_pos << LG_WORD_SIZE ) + bit;
-
- return Kokkos::pair<bool, word_type>( true, word );
- }
- }
+ const size_t alloc_size = m_hint_offset * sizeof(uint32_t);
- // Didn't find a free bit in this word.
- return Kokkos::pair<bool, word_type>( false, word_type(0) );
- }
+ uint32_t * const sb_state_array =
+ accessible ? m_sb_state_array : (uint32_t *) host.allocate(alloc_size);
- KOKKOS_FORCEINLINE_FUNCTION
- Kokkos::pair< bool, word_type >
- reset_any_in_word( size_type & pos, word_type word_mask ) const
- {
- size_type word_pos = pos >> LG_WORD_SIZE;
- word_type word = volatile_load( &m_words[ word_pos ] );
- word = word & word_mask;
-
- // Loop until there are no more set bits in the word.
- while ( word ) {
- // Find the first unset bit in the word.
- size_type bit = Kokkos::Impl::bit_scan_forward( word );
-
- // Try to reset the bit.
- word_type mask = word_type(1) << bit;
- word = atomic_fetch_and( &m_words[ word_pos ], ~mask );
-
- if ( word & mask ) {
- // Successfully reset the bit.
- pos = ( word_pos << LG_WORD_SIZE ) + bit;
-
- return Kokkos::pair<bool, word_type>( true, word );
+ if ( ! accessible ) {
+ Kokkos::Impl::DeepCopy< Kokkos::HostSpace , base_memory_space >
+ ( sb_state_array , m_sb_state_array , alloc_size );
}
- word = word & word_mask;
- }
+ const uint32_t * sb_state_ptr = sb_state_array ;
- // Didn't find a free bit in this word.
- return Kokkos::pair<bool, word_type>( false, word_type(0) );
- }
-};
+ s << "pool_size(" << ( size_t(m_sb_count) << m_sb_size_lg2 ) << ")"
+ << " superblock_size(" << ( 1 << m_sb_size_lg2 ) << ")" << std::endl ;
-template < typename UInt32View, typename BSHeaderView, typename SBHeaderView,
- typename MempoolBitset >
-struct create_histogram {
- typedef typename UInt32View::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
- typedef Kokkos::pair< double, uint32_t > value_type;
-
- size_t m_start;
- UInt32View m_page_histogram;
- BSHeaderView m_blocksize_info;
- SBHeaderView m_sb_header;
- MempoolBitset m_sb_blocks;
- size_t m_lg_max_sb_blocks;
- uint32_t m_lg_min_block_size;
- uint32_t m_blocks_per_page;
- value_type & m_result;
-
- create_histogram( size_t start, size_t end, UInt32View ph, BSHeaderView bsi,
- SBHeaderView sbh, MempoolBitset sbb, size_t lmsb,
- uint32_t lmbs, uint32_t bpp, value_type & r )
- : m_start( start ), m_page_histogram( ph ), m_blocksize_info( bsi ),
- m_sb_header( sbh ), m_sb_blocks( sbb ), m_lg_max_sb_blocks( lmsb ),
- m_lg_min_block_size( lmbs ), m_blocks_per_page( bpp ), m_result( r )
- {
- Kokkos::parallel_reduce( end - start, *this, m_result );
-
- execution_space::fence();
- }
+ for ( int32_t i = 0 ; i < m_sb_count
+ ; ++i , sb_state_ptr += m_sb_state_size ) {
- KOKKOS_INLINE_FUNCTION
- void init( value_type & v ) const
- {
- v.first = 0.0;
- v.second = 0;
- }
+ if ( *sb_state_ptr ) {
- KOKKOS_INLINE_FUNCTION
- void join( volatile value_type & dst, volatile value_type const & src ) const
- {
- dst.first += src.first;
- dst.second += src.second;
- }
+ const uint32_t block_count_lg2 = (*sb_state_ptr) >> state_shift ;
+ const uint32_t block_size_lg2 = m_sb_size_lg2 - block_count_lg2 ;
+ const uint32_t block_count = 1 << block_count_lg2 ;
+ const uint32_t block_used = (*sb_state_ptr) & state_used_mask ;
- KOKKOS_INLINE_FUNCTION
- void operator()( size_type i, value_type & r ) const
- {
- size_type i2 = i + m_start;
+ s << "Superblock[ " << i << " / " << m_sb_count << " ] {"
+ << " block_size(" << ( 1 << block_size_lg2 ) << ")"
+ << " block_count( " << block_used
+ << " / " << block_count << " )"
+ << std::endl ;
+ }
+ }
- uint32_t lg_block_size = m_sb_header(i2).m_lg_block_size;
+ if ( ! accessible ) {
+ host.deallocate( sb_state_array, alloc_size );
+ }
+ }
- // A superblock only has a block size of 0 when it is empty.
- if ( lg_block_size != 0 ) {
- uint32_t block_size_id = lg_block_size - m_lg_min_block_size;
- uint32_t blocks_per_sb = m_blocksize_info[block_size_id].m_blocks_per_sb;
- uint32_t pages_per_sb = m_blocksize_info[block_size_id].m_pages_per_sb;
+ //--------------------------------------------------------------------------
+
+ MemoryPool() = default ;
+ MemoryPool( MemoryPool && ) = default ;
+ MemoryPool( const MemoryPool & ) = default ;
+ MemoryPool & operator = ( MemoryPool && ) = default ;
+ MemoryPool & operator = ( const MemoryPool & ) = default ;
+
+ /**\brief Allocate a memory pool from 'memspace'.
+ *
+ * The memory pool will have at least 'min_total_alloc_size' bytes
+ * of memory to allocate divided among superblocks of at least
+ * 'min_superblock_size' bytes. A single allocation must fit
+ * within a single superblock, so 'min_superblock_size' must be
+ * at least as large as the maximum single allocation.
+ * Both 'min_total_alloc_size' and 'min_superblock_size'
+ * are rounded up to the smallest power-of-two value that
+ * contains the corresponding sizes.
+ * Individual allocations will always consume a block of memory that
+ * is also a power-of-two. These roundings are made to enable
+ * significant runtime performance improvements.
+ */
+ MemoryPool( const base_memory_space & memspace
+ , const size_t min_total_alloc_size
+ , const uint32_t min_block_alloc_size // = 1 << MIN_BLOCK_SIZE_LG2
+ , const uint32_t max_block_alloc_size // = 1 << MAX_BLOCK_SIZE_LG2
+ , const uint32_t min_superblock_size // = 1 << SUPERBLOCK_SIZE_LG2
+ )
+ : m_tracker()
+ , m_sb_state_array(0)
+ , m_sb_state_size(0)
+ , m_sb_size_lg2(0)
+ , m_max_block_size_lg2(0)
+ , m_min_block_size_lg2(0)
+ , m_sb_count(0)
+ , m_hint_offset(0)
+ , m_data_offset(0)
+ , m_unused_padding(0)
+ {
+ const uint32_t int_align_lg2 = 3 ; /* align as int[8] */
+ const uint32_t int_align_mask = ( 1u << int_align_lg2 ) - 1 ;
- uint32_t total_allocated_blocks = 0;
+ // Block and superblock size is power of two:
- for ( uint32_t j = 0; j < pages_per_sb; ++j ) {
- unsigned start_pos = ( i2 << m_lg_max_sb_blocks ) + j * m_blocks_per_page;
- unsigned end_pos = start_pos + m_blocks_per_page;
- uint32_t page_allocated_blocks = 0;
+ m_min_block_size_lg2 =
+ Kokkos::Impl::integral_power_of_two_that_contains(min_block_alloc_size);
- for ( unsigned k = start_pos; k < end_pos; ++k ) {
- page_allocated_blocks += m_sb_blocks.test( k );
- }
+ m_max_block_size_lg2 =
+ Kokkos::Impl::integral_power_of_two_that_contains(max_block_alloc_size);
+
+ m_sb_size_lg2 =
+ Kokkos::Impl::integral_power_of_two_that_contains(min_superblock_size);
- total_allocated_blocks += page_allocated_blocks;
+ // Constraints:
+ // m_min_block_size_lg2 <= m_max_block_size_lg2 <= m_sb_size_lg2
+ // m_sb_size_lg2 <= m_min_block_size + max_bit_count_lg2
- atomic_increment( &m_page_histogram(page_allocated_blocks) );
+ if ( m_min_block_size_lg2 + max_bit_count_lg2 < m_sb_size_lg2 ) {
+ m_min_block_size_lg2 = m_sb_size_lg2 - max_bit_count_lg2 ;
+ }
+ if ( m_min_block_size_lg2 + max_bit_count_lg2 < m_max_block_size_lg2 ) {
+ m_min_block_size_lg2 = m_max_block_size_lg2 - max_bit_count_lg2 ;
+ }
+ if ( m_max_block_size_lg2 < m_min_block_size_lg2 ) {
+ m_max_block_size_lg2 = m_min_block_size_lg2 ;
+ }
+ if ( m_sb_size_lg2 < m_max_block_size_lg2 ) {
+ m_sb_size_lg2 = m_max_block_size_lg2 ;
}
- r.first += double(total_allocated_blocks) / blocks_per_sb;
- r.second += blocks_per_sb;
- }
- }
-};
+ // At least 32 minimum size blocks in a superblock
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-template < typename UInt32View, typename SBHeaderView, typename MempoolBitset >
-struct count_allocated_blocks {
- typedef typename UInt32View::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
+ if ( m_sb_size_lg2 < m_min_block_size_lg2 + 5 ) {
+ m_sb_size_lg2 = m_min_block_size_lg2 + 5 ;
+ }
- UInt32View m_num_allocated_blocks;
- SBHeaderView m_sb_header;
- MempoolBitset m_sb_blocks;
- size_t m_sb_size;
- size_t m_lg_max_sb_blocks;
+ // number of superblocks is multiple of superblock size that
+ // can hold min_total_alloc_size.
- count_allocated_blocks( size_t num_sb, UInt32View nab, SBHeaderView sbh,
- MempoolBitset sbb, size_t sbs, size_t lmsb )
- : m_num_allocated_blocks( nab ), m_sb_header( sbh ),
- m_sb_blocks( sbb ), m_sb_size( sbs ), m_lg_max_sb_blocks( lmsb )
- {
- Kokkos::parallel_for( num_sb, *this );
+ const uint32_t sb_size_mask = ( 1u << m_sb_size_lg2 ) - 1 ;
- execution_space::fence();
- }
+ m_sb_count = ( min_total_alloc_size + sb_size_mask ) >> m_sb_size_lg2 ;
- KOKKOS_INLINE_FUNCTION
- void operator()( size_type i ) const
- {
- uint32_t lg_block_size = m_sb_header(i).m_lg_block_size;
-
- // A superblock only has a block size of 0 when it is empty.
- if ( lg_block_size != 0 ) {
- // Count the allocated blocks in the superblock.
- uint32_t blocks_per_sb = lg_block_size > 0 ? m_sb_size >> lg_block_size : 0;
- unsigned start_pos = i << m_lg_max_sb_blocks;
- unsigned end_pos = start_pos + blocks_per_sb;
- uint32_t count = 0;
-
- for ( unsigned j = start_pos; j < end_pos; ++j ) {
- count += m_sb_blocks.test( j );
- }
+ // Any superblock can be assigned to the smallest size block
+ // Size the block bitset to maximum number of blocks
- m_num_allocated_blocks(i) = count;
- }
- }
-};
-#endif
+ const uint32_t max_block_count_lg2 =
+ m_sb_size_lg2 - m_min_block_size_lg2 ;
-}
-
-/// \class MemoryPool
-/// \brief Bitset based memory manager for pools of same-sized chunks of memory.
-/// \tparam Device Kokkos device that gives the execution and memory space the
-/// allocator will be used in.
-///
-/// MemoryPool is a memory space that can be on host or device. It provides a
-/// pool memory allocator for fast allocation of same-sized chunks of memory.
-/// The memory is only accessible on the host / device this allocator is
-/// associated with.
-///
-/// This allocator is based on ideas from the following GPU allocators:
-/// Halloc (https://github.com/canonizer/halloc).
-/// ScatterAlloc (https://github.com/ComputationalRadiationPhysics/scatteralloc)
-template < typename Device >
-class MemoryPool {
-private:
- // The allocator uses superblocks. A superblock is divided into pages, and a
- // page is divided into blocks. A block is the chunk of memory that is given
- // out by the allocator. A page always has a number of blocks equal to the
- // size of the word used by the bitset. Thus, the pagesize can vary between
- // superblocks as it is based on the block size of the superblock. The
- // allocator supports all powers of 2 from MIN_BLOCK_SIZE to the size of a
- // superblock as block sizes.
-
- // Superblocks are divided into 4 categories:
- // 1. empty - is completely empty; there are no active allocations
- // 2. partfull - partially full; there are some active allocations
- // 3. full - full enough with active allocations that new allocations
- // will likely fail
- // 4. active - is currently the active superblock for a block size
- //
- // An inactive superblock is one that is empty, partfull, or full.
- //
- // New allocations occur only from an active superblock. If a superblock is
- // made inactive after an allocation request is made to it but before the
- // allocation request is fulfilled, the allocation will still be attempted
- // from that superblock. Deallocations can occur to partfull, full, or
- // active superblocks. Superblocks move between categories as allocations
- // and deallocations happen. Superblocks all start empty.
- //
- // Here are the possible moves between categories:
- // empty -> active During allocation, there is no active superblock
- // or the active superblock is full.
- // active -> full During allocation, the full threshold of the
- // superblock is reached when increasing the fill
- // level.
- // full -> partfull During deallocation, the full threshold of the
- // superblock is crossed when decreasing the fill
- // level.
- // partfull -> empty Deallocation of the last allocated block of an
- // inactive superblock.
- // partfull -> active During allocation, the active superblock is full.
- //
- // When a new active superblock is needed, partfull superblocks of the same
- // block size are chosen over empty superblocks.
- //
- // The empty and partfull superblocks are tracked using bitsets that represent
- // the superblocks in those repsective categories. Empty superblocks use a
- // single bitset, while partfull superblocks use a bitset per block size
- // (contained sequentially in a single bitset). Active superblocks are
- // tracked by the active superblocks array. Full superblocks aren't tracked
- // at all.
-
- typedef typename Device::execution_space execution_space;
- typedef typename Device::memory_space backend_memory_space;
- typedef Device device_type;
- typedef MempoolImpl::Bitset< device_type > MempoolBitset;
-
- // Define some constants.
- enum {
- MIN_BLOCK_SIZE = 64,
- LG_MIN_BLOCK_SIZE = Kokkos::Impl::integral_power_of_two( MIN_BLOCK_SIZE ),
- MAX_BLOCK_SIZES = 31 - LG_MIN_BLOCK_SIZE + 1,
-
- // Size of bitset word.
- BLOCKS_PER_PAGE = MempoolBitset::WORD_SIZE,
- LG_BLOCKS_PER_PAGE = MempoolBitset::LG_WORD_SIZE,
-
- INVALID_SUPERBLOCK = ~uint32_t(0),
- SUPERBLOCK_LOCK = ~uint32_t(0) - 1,
-
- MAX_TRIES = 32 // Cap on the number of pages searched
- // before an allocation returns empty.
- };
+ m_sb_state_size =
+ ( CB::buffer_bound_lg2( max_block_count_lg2 ) + int_align_mask ) & ~int_align_mask ;
-public:
- // Stores information about each superblock.
- struct SuperblockHeader {
- uint32_t m_full_pages;
- uint32_t m_empty_pages;
- uint32_t m_lg_block_size;
- uint32_t m_is_active;
-
- KOKKOS_FUNCTION
- SuperblockHeader() :
- m_full_pages(0), m_empty_pages(0), m_lg_block_size(0), m_is_active(false) {}
- };
+ // Array of all superblock states
- // Stores information about each block size.
- struct BlockSizeHeader {
- uint32_t m_blocks_per_sb;
- uint32_t m_pages_per_sb;
- uint32_t m_sb_full_level;
- uint32_t m_page_full_level;
+ const size_t all_sb_state_size =
+ ( m_sb_count * m_sb_state_size + int_align_mask ) & ~int_align_mask ;
- KOKKOS_FUNCTION
- BlockSizeHeader() :
- m_blocks_per_sb(0), m_pages_per_sb(0), m_sb_full_level(0), m_page_full_level(0) {}
- };
+ // Number of block sizes
-private:
- typedef Kokkos::Impl::SharedAllocationTracker Tracker;
- typedef View< uint32_t *, device_type > UInt32View;
- typedef View< SuperblockHeader *, device_type > SBHeaderView;
-
- // The letters 'sb' used in any variable name mean superblock.
-
- size_t m_lg_sb_size; // Log2 of superblock size.
- size_t m_sb_size; // Superblock size.
- size_t m_lg_max_sb_blocks; // Log2 of the number of blocks of the
- // minimum block size in a superblock.
- size_t m_num_sb; // Number of superblocks.
- size_t m_ceil_num_sb; // Number of superblocks rounded up to the smallest
- // multiple of the bitset word size. Used by
- // bitsets representing superblock categories to
- // ensure different block sizes never share a word
- // in the bitset.
- size_t m_num_block_size; // Number of block sizes supported.
- size_t m_data_size; // Amount of memory available to the allocator.
- size_t m_sb_blocks_size; // Amount of memory for free / empty blocks bitset.
- size_t m_empty_sb_size; // Amount of memory for empty superblocks bitset.
- size_t m_partfull_sb_size; // Amount of memory for partfull superblocks bitset.
- size_t m_total_size; // Total amount of memory allocated.
- char * m_data; // Beginning device memory location used for
- // superblocks.
- UInt32View m_active; // Active superblocks IDs.
- SBHeaderView m_sb_header; // Header info for superblocks.
- MempoolBitset m_sb_blocks; // Bitsets representing free / allocated status
- // of blocks in superblocks.
- MempoolBitset m_empty_sb; // Bitset representing empty superblocks.
- MempoolBitset m_partfull_sb; // Bitsets representing partially full superblocks.
- Tracker m_track; // Tracker for superblock memory.
- BlockSizeHeader m_blocksize_info[MAX_BLOCK_SIZES]; // Header info for block sizes.
-
- // There were several methods tried for storing the block size header info: in a View,
- // in a View of const data, and in a RandomAccess View. All of these were slower than
- // storing it in a static array that is a member variable to the class. In the latter
- // case, the block size info gets copied into the constant memory on the GPU along with
- // the class when it is copied there for exeucting a parallel loop. Instead of storing
- // the values, computing the values every time they were needed was also tried. This
- // method was slightly slower than storing them in the static array.
+ const int32_t number_block_sizes =
+ 1 + m_max_block_size_lg2 - m_min_block_size_lg2 ;
-public:
- //! Tag this class as a kokkos memory space
- typedef MemoryPool memory_space;
-
- ~MemoryPool() = default;
- MemoryPool() = default;
- MemoryPool( MemoryPool && ) = default;
- MemoryPool( const MemoryPool & ) = default;
- MemoryPool & operator = ( MemoryPool && ) = default;
- MemoryPool & operator = ( const MemoryPool & ) = default;
-
- /// \brief Initializes the memory pool.
- /// \param memspace The memory space from which the memory pool will allocate memory.
- /// \param total_size The requested memory amount controlled by the allocator. The
- /// actual amount is rounded up to the smallest multiple of the
- /// superblock size >= the requested size.
- /// \param log2_superblock_size Log2 of the size of superblocks used by the allocator.
- /// In most use cases, the default value should work.
- inline
- MemoryPool( const backend_memory_space & memspace,
- size_t total_size, size_t log2_superblock_size = 20 )
- : m_lg_sb_size( log2_superblock_size ),
- m_sb_size( size_t(1) << m_lg_sb_size ),
- m_lg_max_sb_blocks( m_lg_sb_size - LG_MIN_BLOCK_SIZE ),
- m_num_sb( ( total_size + m_sb_size - 1 ) >> m_lg_sb_size ),
- m_ceil_num_sb( ( ( m_num_sb + BLOCKS_PER_PAGE - 1 ) >> LG_BLOCKS_PER_PAGE ) <<
- LG_BLOCKS_PER_PAGE ),
- m_num_block_size( m_lg_sb_size - LG_MIN_BLOCK_SIZE + 1 ),
- m_data_size( m_num_sb * m_sb_size ),
- m_sb_blocks_size( ( m_num_sb << m_lg_max_sb_blocks ) / CHAR_BIT ),
- m_empty_sb_size( m_ceil_num_sb / CHAR_BIT ),
- m_partfull_sb_size( m_ceil_num_sb * m_num_block_size / CHAR_BIT ),
- m_total_size( m_data_size + m_sb_blocks_size + m_empty_sb_size + m_partfull_sb_size ),
- m_data(0),
- m_active( "Active superblocks" ),
- m_sb_header( "Superblock headers" ),
- m_track()
- {
- // Assumption. The minimum block size must be a power of 2.
- static_assert( Kokkos::Impl::is_integral_power_of_two( MIN_BLOCK_SIZE ), "" );
-
- // Assumption. Require a superblock be large enough so it takes at least 1
- // whole bitset word to represent it using the minimum blocksize.
- if ( m_sb_size < MIN_BLOCK_SIZE * BLOCKS_PER_PAGE ) {
- printf( "\n** MemoryPool::MemoryPool() Superblock size must be >= %u **\n",
- MIN_BLOCK_SIZE * BLOCKS_PER_PAGE );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
-#endif
- Kokkos::abort( "" );
- }
+ // Array length for possible block sizes
+ // Hint array is one uint32_t per block size
- // Assumption. A superblock's size can be at most 2^31. Verify this.
- if ( m_lg_sb_size > 31 ) {
- printf( "\n** MemoryPool::MemoryPool() Superblock size must be < %u **\n",
- ( uint32_t(1) << 31 ) );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
-#endif
- Kokkos::abort( "" );
- }
+ const int32_t block_size_array_size =
+ ( number_block_sizes + int_align_mask ) & ~int_align_mask ;
- // Assumption. The Bitset only uses unsigned for size types which limits
- // the amount of memory the allocator can manage. Verify the memory size
- // is below this limit.
- if ( m_data_size > size_t(MIN_BLOCK_SIZE) * std::numeric_limits<unsigned>::max() ) {
- printf( "\n** MemoryPool::MemoryPool() Allocator can only manage %lu bytes of memory; requested %lu **\n",
- size_t(MIN_BLOCK_SIZE) * std::numeric_limits<unsigned>::max(), total_size );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
-#endif
- Kokkos::abort( "" );
- }
+ m_hint_offset = all_sb_state_size ;
+ m_data_offset = m_hint_offset +
+ block_size_array_size * HINT_PER_BLOCK_SIZE ;
- // Allocate memory for Views. This is done here instead of at construction
- // so that the runtime checks can be performed before allocating memory.
- resize( m_active, m_num_block_size );
- resize( m_sb_header, m_num_sb );
+ // Allocation:
- // Allocate superblock memory.
- typedef Kokkos::Impl::SharedAllocationRecord< backend_memory_space, void > SharedRecord;
- SharedRecord * rec =
- SharedRecord::allocate( memspace, "mempool", m_total_size );
+ const size_t header_size = m_data_offset * sizeof(uint32_t);
+ const size_t alloc_size = header_size +
+ ( size_t(m_sb_count) << m_sb_size_lg2 );
- m_track.assign_allocated_record_to_uninitialized( rec );
- m_data = reinterpret_cast<char *>( rec->data() );
+ Record * rec = Record::allocate( memspace , "MemoryPool" , alloc_size );
- // Set and initialize the free / empty block bitset memory.
- m_sb_blocks.init( m_data + m_data_size, m_num_sb << m_lg_max_sb_blocks );
+ m_tracker.assign_allocated_record_to_uninitialized( rec );
- // Set and initialize the empty superblock block bitset memory.
- m_empty_sb.init( m_data + m_data_size + m_sb_blocks_size, m_num_sb );
+ m_sb_state_array = (uint32_t *) rec->data();
- // Start with all superblocks in the empty category.
- m_empty_sb.set();
+ Kokkos::HostSpace host ;
- // Set and initialize the partfull superblock block bitset memory.
- m_partfull_sb.init( m_data + m_data_size + m_sb_blocks_size + m_empty_sb_size,
- m_ceil_num_sb * m_num_block_size );
+ uint32_t * const sb_state_array =
+ accessible ? m_sb_state_array
+ : (uint32_t *) host.allocate(header_size);
- // Initialize all active superblocks to be invalid.
- typename UInt32View::HostMirror host_active = create_mirror_view( m_active );
- for ( size_t i = 0; i < m_num_block_size; ++i ) host_active(i) = INVALID_SUPERBLOCK;
- deep_copy( m_active, host_active );
+ for ( int32_t i = 0 ; i < m_data_offset ; ++i ) sb_state_array[i] = 0 ;
- // A superblock is considered full when this percentage of its pages are full.
- const double superblock_full_fraction = .8;
+ // Initial assignment of empty superblocks to block sizes:
- // A page is considered full when this percentage of its blocks are full.
- const double page_full_fraction = .875;
+ for ( int32_t i = 0 ; i < number_block_sizes ; ++i ) {
+ const uint32_t block_size_lg2 = i + m_min_block_size_lg2 ;
+ const uint32_t block_count_lg2 = m_sb_size_lg2 - block_size_lg2 ;
+ const uint32_t block_state = block_count_lg2 << state_shift ;
+ const uint32_t hint_begin = m_hint_offset + i * HINT_PER_BLOCK_SIZE ;
- // Initialize the blocksize info.
- for ( size_t i = 0; i < m_num_block_size; ++i ) {
- uint32_t lg_block_size = i + LG_MIN_BLOCK_SIZE;
- uint32_t blocks_per_sb = m_sb_size >> lg_block_size;
- uint32_t pages_per_sb = ( blocks_per_sb + BLOCKS_PER_PAGE - 1 ) >> LG_BLOCKS_PER_PAGE;
+ // for block size index 'i':
+ // sb_id_hint = sb_state_array[ hint_begin ];
+ // sb_id_begin = sb_state_array[ hint_begin + 1 ];
- m_blocksize_info[i].m_blocks_per_sb = blocks_per_sb;
- m_blocksize_info[i].m_pages_per_sb = pages_per_sb;
+ const int32_t jbeg = ( i * m_sb_count ) / number_block_sizes ;
+ const int32_t jend = ( ( i + 1 ) * m_sb_count ) / number_block_sizes ;
- // Set the full level for the superblock.
- m_blocksize_info[i].m_sb_full_level =
- static_cast<uint32_t>( pages_per_sb * superblock_full_fraction );
+ sb_state_array[ hint_begin ] = uint32_t(jbeg);
+ sb_state_array[ hint_begin + 1 ] = uint32_t(jbeg);
- if ( m_blocksize_info[i].m_sb_full_level == 0 ) {
- m_blocksize_info[i].m_sb_full_level = 1;
+ for ( int32_t j = jbeg ; j < jend ; ++j ) {
+ sb_state_array[ j * m_sb_state_size ] = block_state ;
+ }
}
- // Set the full level for the page.
- uint32_t blocks_per_page =
- blocks_per_sb < BLOCKS_PER_PAGE ? blocks_per_sb : BLOCKS_PER_PAGE;
+ // Write out initialized state:
- m_blocksize_info[i].m_page_full_level =
- static_cast<uint32_t>( blocks_per_page * page_full_fraction );
+ if ( ! accessible ) {
+ Kokkos::Impl::DeepCopy< base_memory_space , Kokkos::HostSpace >
+ ( m_sb_state_array , sb_state_array , header_size );
- if ( m_blocksize_info[i].m_page_full_level == 0 ) {
- m_blocksize_info[i].m_page_full_level = 1;
+ host.deallocate( sb_state_array, header_size );
+ }
+ else {
+ Kokkos::memory_fence();
}
}
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_CONSTRUCTOR_INFO
- printf( "\n" );
- printf( " m_lg_sb_size: %12lu\n", m_lg_sb_size );
- printf( " m_sb_size: %12lu\n", m_sb_size );
- printf( " m_max_sb_blocks: %12lu\n", size_t(1) << m_lg_max_sb_blocks );
- printf( "m_lg_max_sb_blocks: %12lu\n", m_lg_max_sb_blocks );
- printf( " m_num_sb: %12lu\n", m_num_sb );
- printf( " m_ceil_num_sb: %12lu\n", m_ceil_num_sb );
- printf( " m_num_block_size: %12lu\n", m_num_block_size );
- printf( " data bytes: %12lu\n", m_data_size );
- printf( " sb_blocks bytes: %12lu\n", m_sb_blocks_size );
- printf( " empty_sb bytes: %12lu\n", m_empty_sb_size );
- printf( " partfull_sb bytes: %12lu\n", m_partfull_sb_size );
- printf( " total bytes: %12lu\n", m_total_size );
- printf( " m_empty_sb size: %12u\n", m_empty_sb.size() );
- printf( "m_partfull_sb size: %12u\n", m_partfull_sb.size() );
- printf( "\n" );
- fflush( stdout );
-#endif
-
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
- // Print the blocksize info for all the block sizes.
- printf( "SIZE BLOCKS_PER_SB PAGES_PER_SB SB_FULL_LEVEL PAGE_FULL_LEVEL\n" );
- for ( size_t i = 0; i < m_num_block_size; ++i ) {
- printf( "%4zu %13u %12u %13u %15u\n", i + LG_MIN_BLOCK_SIZE,
- m_blocksize_info[i].m_blocks_per_sb, m_blocksize_info[i].m_pages_per_sb,
- m_blocksize_info[i].m_sb_full_level, m_blocksize_info[i].m_page_full_level );
- }
- printf( "\n" );
-#endif
- }
+ //--------------------------------------------------------------------------
- /// \brief The actual block size allocated given alloc_size.
- KOKKOS_INLINE_FUNCTION
- size_t allocate_block_size( const size_t alloc_size ) const
- { return size_t(1) << ( get_block_size_index( alloc_size ) + LG_MIN_BLOCK_SIZE ); }
-
- /// \brief Allocate a chunk of memory.
- /// \param alloc_size Size of the requested allocated in number of bytes.
- ///
- /// The function returns a void pointer to a memory location on success and
- /// NULL on failure.
- KOKKOS_FUNCTION
- void * allocate( size_t alloc_size ) const
- {
- void * p = 0;
+private:
- // Only support allocations up to the superblock size. Just return 0
- // (failed allocation) for any size above this.
- if ( alloc_size <= m_sb_size )
+ /* Given a size 'n' get the block size in which it can be allocated.
+ * Restrict lower bound to minimum block size.
+ */
+ KOKKOS_FORCEINLINE_FUNCTION
+ unsigned get_block_size_lg2( unsigned n ) const noexcept
{
- int block_size_id = get_block_size_index( alloc_size );
- uint32_t blocks_per_sb = m_blocksize_info[block_size_id].m_blocks_per_sb;
- uint32_t pages_per_sb = m_blocksize_info[block_size_id].m_pages_per_sb;
+ const unsigned i = Kokkos::Impl::integral_power_of_two_that_contains( n );
-#ifdef KOKKOS_IMPL_CUDA_CLANG_WORKAROUND
- // Without this test it looks like pages_per_sb might come back wrong.
- if ( pages_per_sb == 0 ) return NULL;
-#endif
-
- unsigned word_size = blocks_per_sb > 32 ? 32 : blocks_per_sb;
- unsigned word_mask = ( uint64_t(1) << word_size ) - 1;
+ return i < m_min_block_size_lg2 ? m_min_block_size_lg2 : i ;
+ }
- // Instead of forcing an atomic read to guarantee the updated value,
- // reading the old value is actually beneficial because more threads will
- // attempt allocations on the old active superblock instead of waiting on
- // the new active superblock. This will help hide the latency of
- // switching the active superblock.
- uint32_t sb_id = volatile_load( &m_active(block_size_id) );
+public:
- // If the active is locked, keep reading it atomically until the lock is
- // released.
- while ( sb_id == SUPERBLOCK_LOCK ) {
- sb_id = atomic_fetch_or( &m_active(block_size_id), uint32_t(0) );
- }
+ KOKKOS_INLINE_FUNCTION
+ uint32_t allocate_block_size( uint32_t alloc_size ) const noexcept
+ {
+ return alloc_size <= (1UL << m_max_block_size_lg2)
+ ? ( 1u << get_block_size_lg2( alloc_size ) )
+ : 0 ;
+ }
- load_fence();
+ //--------------------------------------------------------------------------
+ /**\brief Allocate a block of memory that is at least 'alloc_size'
+ *
+ * The block of memory is aligned to the minimum block size,
+ * currently is 64 bytes, will never be less than 32 bytes.
+ *
+ * If concurrent allocations and deallocations are taking place
+ * then a single allocation attempt may fail due to lack of available space.
+ * The allocation attempt will try up to 'attempt_limit' times.
+ */
+ KOKKOS_FUNCTION
+ void * allocate( size_t alloc_size
+ , int32_t attempt_limit = 1 ) const noexcept
+ {
+ void * p = 0 ;
- bool allocation_done = false;
+ const uint32_t block_size_lg2 = get_block_size_lg2( alloc_size );
- while ( !allocation_done ) {
- bool need_new_sb = false;
+ if ( block_size_lg2 <= m_max_block_size_lg2 ) {
- if ( sb_id != INVALID_SUPERBLOCK ) {
- // Use the value from the clock register as the hash value.
- uint64_t hash_val = get_clock_register();
+ // Allocation will fit within a superblock
+ // that has block sizes ( 1 << block_size_lg2 )
- // Get the starting position for this superblock's bits in the bitset.
- uint32_t pos_base = sb_id << m_lg_max_sb_blocks;
+ const uint32_t block_count_lg2 = m_sb_size_lg2 - block_size_lg2 ;
+ const uint32_t block_state = block_count_lg2 << state_shift ;
+ const uint32_t block_count = 1u << block_count_lg2 ;
+ const uint32_t block_count_mask = block_count - 1 ;
- // Mod the hash value to choose a page in the superblock. The
- // initial block searched is the first block of that page.
- uint32_t pos_rel = uint32_t( hash_val & ( pages_per_sb - 1 ) ) << LG_BLOCKS_PER_PAGE;
+ // Superblock hints for this block size:
+ // hint_sb_id_ptr[0] is the dynamically changing hint
+ // hint_sb_id_ptr[1] is the static start point
- // Get the absolute starting position for this superblock's bits in the bitset.
- uint32_t pos = pos_base + pos_rel;
+ volatile uint32_t * const hint_sb_id_ptr
+ = m_sb_state_array /* memory pool state array */
+ + m_hint_offset /* offset to hint portion of array */
+ + HINT_PER_BLOCK_SIZE /* number of hints per block size */
+ * ( block_size_lg2 - m_min_block_size_lg2 ); /* block size id */
- // Keep track of the number of pages searched. Pages in the superblock are
- // searched linearly from the starting page. All pages in the superblock are
- // searched until either a location is found, or it is proven empty.
- uint32_t pages_searched = 0;
+ const int32_t sb_id_begin = int32_t( hint_sb_id_ptr[1] );
- bool search_done = false;
+ // Fast query clock register 'tic' to pseudo-randomize
+ // the guess for which block within a superblock should
+ // be claimed. If not available then a search occurs.
- while ( !search_done ) {
- bool success = false;
- unsigned prev_val = 0;
+ const uint32_t block_id_hint = block_count_mask &
+ (uint32_t)( Kokkos::Impl::clock_tic()
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
+ // Spread out potentially concurrent access
+ // by threads within a warp or thread block.
+ + ( threadIdx.x + blockDim.x * threadIdx.y )
+#endif
+ );
- Kokkos::tie( success, prev_val ) = m_sb_blocks.set_any_in_word( pos, word_mask );
+ int32_t sb_id = -1 ;
- if ( !success ) {
- if ( ++pages_searched >= pages_per_sb ) {
- // Searched all the pages in this superblock. Look for a new superblock.
- //
- // The previous method tried limiting the number of pages searched, but
- // that caused a huge performance issue in CUDA where the outer loop
- // executed massive numbers of times. Threads weren't able to find a
- // free location when the superblock wasn't full and were able to execute
- // the outer loop many times before the superblock was switched for a new
- // one. Switching to an exhaustive search eliminated this possiblity and
- // didn't slow anything down for the tests.
- need_new_sb = true;
- search_done = true;
- }
- else {
- // Move to the next page making sure the new search position
- // doesn't go past this superblock's bits.
- pos += BLOCKS_PER_PAGE;
- pos = ( pos < pos_base + blocks_per_sb ) ? pos : pos_base;
- }
- }
- else {
- // Reserved a memory location to allocate.
- memory_fence();
+ volatile uint32_t * sb_state_array = 0 ;
- search_done = true;
- allocation_done = true;
+ while ( attempt_limit ) {
- uint32_t lg_block_size = block_size_id + LG_MIN_BLOCK_SIZE;
+ int32_t hint_sb_id = -1 ;
- p = m_data + ( size_t(sb_id) << m_lg_sb_size ) +
- ( ( pos - pos_base ) << lg_block_size );
+ if ( sb_id < 0 ) {
- uint32_t used_bits = Kokkos::Impl::bit_count( prev_val );
+ sb_id = hint_sb_id = int32_t( *hint_sb_id_ptr );
- if ( used_bits == 0 ) {
- // This page was empty. Decrement the number of empty pages for
- // the superblock.
- atomic_decrement( &m_sb_header(sb_id).m_empty_pages );
- }
- else if ( used_bits == m_blocksize_info[block_size_id].m_page_full_level - 1 )
- {
- // This page is full. Increment the number of full pages for
- // the superblock.
- uint32_t full_pages = atomic_fetch_add( &m_sb_header(sb_id).m_full_pages, 1 );
-
- // This allocation made the superblock full, so a new one needs to be found.
- if ( full_pages == m_blocksize_info[block_size_id].m_sb_full_level - 1 ) {
- need_new_sb = true;
- }
- }
- }
- }
- }
- else {
- // This is the first allocation for this block size. A superblock needs
- // to be set as the active one. If this point is reached any other time,
- // it is an error.
- need_new_sb = true;
- }
-
- if ( need_new_sb ) {
- uint32_t new_sb_id = find_superblock( block_size_id, sb_id );
-
- if ( new_sb_id == sb_id ) {
- allocation_done = true;
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
- printf( "** No superblocks available. **\n" );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
-#endif
-#endif
+ sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
}
- else {
- sb_id = new_sb_id;
- }
- }
- }
- }
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
- else {
- printf( "** Requested allocation size (%zu) larger than superblock size (%lu). **\n",
- alloc_size, m_sb_size );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
-#endif
- }
-#endif
- return p;
- }
+ // Require:
+ // 0 <= sb_id
+ // sb_state_array == m_sb_state_array + m_sb_state_size * sb_id
- /// \brief Release allocated memory back to the pool.
- /// \param alloc_ptr Pointer to chunk of memory previously allocated by
- /// the allocator.
- /// \param alloc_size Size of the allocated memory in number of bytes.
- KOKKOS_FUNCTION
- void deallocate( void * alloc_ptr, size_t alloc_size ) const
- {
- char * ap = static_cast<char *>( alloc_ptr );
-
- // Only deallocate memory controlled by this pool.
- if ( ap >= m_data && ap + alloc_size <= m_data + m_data_size ) {
- // Get the superblock for the address. This can be calculated by math on
- // the address since the superblocks are stored contiguously in one memory
- // chunk.
- uint32_t sb_id = ( ap - m_data ) >> m_lg_sb_size;
-
- // Get the starting position for this superblock's bits in the bitset.
- uint32_t pos_base = sb_id << m_lg_max_sb_blocks;
-
- // Get the relative position for this memory location's bit in the bitset.
- uint32_t offset = ( ap - m_data ) - ( size_t(sb_id) << m_lg_sb_size );
- uint32_t lg_block_size = m_sb_header(sb_id).m_lg_block_size;
- uint32_t block_size_id = lg_block_size - LG_MIN_BLOCK_SIZE;
- uint32_t pos_rel = offset >> lg_block_size;
+ if ( block_state == ( state_header_mask & *sb_state_array ) ) {
- bool success = false;
- unsigned prev_val = 0;
+ // This superblock state is assigned to this block size.
+ // Try to claim a bit.
- memory_fence();
+ const Kokkos::pair<int,int> result =
+ CB::acquire_bounded_lg2( sb_state_array
+ , block_count_lg2
+ , block_id_hint
+ , block_state
+ );
- Kokkos::tie( success, prev_val ) = m_sb_blocks.fetch_word_reset( pos_base + pos_rel );
+ // If result.first < 0 then failed to acquire
+ // due to either full or buffer was wrong state.
+ // Could be wrong state if a deallocation raced the
+ // superblock to empty before the acquire could succeed.
- // If the memory location was previously deallocated, do nothing.
- if ( success ) {
- uint32_t page_fill_level = Kokkos::Impl::bit_count( prev_val );
+ if ( 0 <= result.first ) { // acquired a bit
- if ( page_fill_level == 1 ) {
- // This page is now empty. Increment the number of empty pages for the
- // superblock.
- uint32_t empty_pages = atomic_fetch_add( &m_sb_header(sb_id).m_empty_pages, 1 );
+ // Set the allocated block pointer
- if ( !volatile_load( &m_sb_header(sb_id).m_is_active ) &&
- empty_pages == m_blocksize_info[block_size_id].m_pages_per_sb - 1 )
- {
- // This deallocation caused the superblock to be empty. Change the
- // superblock category from partially full to empty.
- unsigned pos = block_size_id * m_ceil_num_sb + sb_id;
+ p = ((char*)( m_sb_state_array + m_data_offset ))
+ + ( uint32_t(sb_id) << m_sb_size_lg2 ) // superblock memory
+ + ( result.first << block_size_lg2 ); // block memory
- if ( m_partfull_sb.reset( pos ) ) {
- // Reset the empty pages and block size for the superblock.
- volatile_store( &m_sb_header(sb_id).m_empty_pages, uint32_t(0) );
- volatile_store( &m_sb_header(sb_id).m_lg_block_size, uint32_t(0) );
+ break ; // Success
+ }
- store_fence();
+// printf(" acquire block_count_lg2(%d) block_state(0x%x) sb_id(%d) result(%d,%d)\n" , block_count_lg2 , block_state , sb_id , result.first , result.second );
- m_empty_sb.set( sb_id );
- }
- }
- }
- else if ( page_fill_level == m_blocksize_info[block_size_id].m_page_full_level ) {
- // This page is no longer full. Decrement the number of full pages for
- // the superblock.
- uint32_t full_pages = atomic_fetch_sub( &m_sb_header(sb_id).m_full_pages, 1 );
-
- if ( !volatile_load( &m_sb_header(sb_id).m_is_active ) &&
- full_pages == m_blocksize_info[block_size_id].m_sb_full_level )
- {
- // This deallocation caused the number of full pages to decrease below
- // the full threshold. Change the superblock category from full to
- // partially full.
- unsigned pos = block_size_id * m_ceil_num_sb + sb_id;
- m_partfull_sb.set( pos );
}
- }
- }
- }
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINTERR
- else {
- printf( "\n** MemoryPool::deallocate() ADDRESS_OUT_OF_RANGE(0x%llx) **\n",
- reinterpret_cast<uint64_t>( alloc_ptr ) );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
-#endif
- }
-#endif
- }
+ //------------------------------------------------------------------
+ // Arrive here if failed to acquire a block.
+ // Must find a new superblock.
- /// \brief Tests if the memory pool has no more memory available to allocate.
- KOKKOS_INLINE_FUNCTION
- bool is_empty() const
- {
- // The allocator is empty if all superblocks are full. A superblock is
- // full if it has >= 80% of its pages allocated.
+ // Start searching at designated index for this block size.
+ // Look for a partially full superblock of this block size.
+ // Look for an empty superblock just in case cannot find partfull.
- // Look at all the superblocks. If one is not full, then the allocator
- // isn't empty.
- for ( size_t i = 0; i < m_num_sb; ++i ) {
- uint32_t lg_block_size = m_sb_header(i).m_lg_block_size;
+ sb_id = -1 ;
- // A superblock only has a block size of 0 when it is empty.
- if ( lg_block_size == 0 ) return false;
+ int32_t sb_id_empty = -1 ;
- uint32_t block_size_id = lg_block_size - LG_MIN_BLOCK_SIZE;
- uint32_t full_pages = volatile_load( &m_sb_header(i).m_full_pages );
+ sb_state_array = m_sb_state_array + sb_id_begin * m_sb_state_size ;
- if ( full_pages < m_blocksize_info[block_size_id].m_sb_full_level ) return false;
- }
-
- // All the superblocks were full. The allocator is empty.
- return true;
- }
+ for ( int32_t i = 0 , id = sb_id_begin ; i < m_sb_count ; ++i ) {
- // The following functions are used for debugging.
- void print_status() const
- {
- printf( "\n" );
+ // Query state of the candidate superblock.
+ // Note that the state may change at any moment
+ // as concurrent allocations and deallocations occur.
+
+ const uint32_t state = *sb_state_array ;
+ const uint32_t used = state & state_used_mask ;
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
- typename SBHeaderView::HostMirror host_sb_header = create_mirror_view( m_sb_header );
- deep_copy( host_sb_header, m_sb_header );
+ if ( block_state == ( state & state_header_mask ) ) {
- UInt32View num_allocated_blocks( "Allocated Blocks", m_num_sb );
+ // Superblock is assigned to this block size
- // Count the number of allocated blocks per superblock.
- {
- MempoolImpl::count_allocated_blocks< UInt32View, SBHeaderView, MempoolBitset >
- mch( m_num_sb, num_allocated_blocks, m_sb_header,
- m_sb_blocks, m_sb_size, m_lg_max_sb_blocks );
- }
+ if ( used < block_count ) {
- typename UInt32View::HostMirror host_num_allocated_blocks =
- create_mirror_view( num_allocated_blocks );
- deep_copy( host_num_allocated_blocks, num_allocated_blocks );
-
- // Print header info of all superblocks.
- printf( "SB_ID SIZE ACTIVE EMPTY_PAGES FULL_PAGES USED_BLOCKS\n" );
- for ( size_t i = 0; i < m_num_sb; ++i ) {
- printf( "%5zu %4u %6d %11u %10u %10u\n", i,
- host_sb_header(i).m_lg_block_size, host_sb_header(i).m_is_active,
- host_sb_header(i).m_empty_pages, host_sb_header(i).m_full_pages,
- host_num_allocated_blocks(i) );
- }
+ // There is room to allocate one block
- printf( "\n" );
-#endif
+ sb_id = id ;
- UInt32View page_histogram( "Page Histogram", 33 );
+ if ( used + 1 < block_count ) {
- // Get a View version of the blocksize info.
- typedef View< BlockSizeHeader *, device_type > BSHeaderView;
- BSHeaderView blocksize_info( "BlockSize Headers", MAX_BLOCK_SIZES );
+ // There is room to allocate more than one block
- Kokkos::Impl::DeepCopy< backend_memory_space, Kokkos::HostSpace >
- dc( blocksize_info.ptr_on_device(), m_blocksize_info,
- sizeof(BlockSizeHeader) * m_num_block_size );
+ Kokkos::atomic_compare_exchange
+ ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
+ }
- Kokkos::pair< double, uint32_t > result = Kokkos::pair< double, uint32_t >( 0.0, 0 );
+ break ;
+ }
+ }
+ else if ( ( used == 0 ) && ( sb_id_empty == -1 ) ) {
- // Create the page histogram.
- {
- MempoolImpl::create_histogram< UInt32View, BSHeaderView, SBHeaderView, MempoolBitset >
- mch( 0, m_num_sb, page_histogram, blocksize_info, m_sb_header, m_sb_blocks,
- m_lg_max_sb_blocks, LG_MIN_BLOCK_SIZE, BLOCKS_PER_PAGE, result );
- }
+ // Superblock is not assigned to this block size
+ // and is the first empty superblock encountered.
+ // Save this id to use if a partfull superblock is not found.
- typename UInt32View::HostMirror host_page_histogram = create_mirror_view( page_histogram );
- deep_copy( host_page_histogram, page_histogram );
+ sb_id_empty = id ;
+ }
- // Find the used and total pages and blocks.
- uint32_t used_pages = 0;
- uint32_t used_blocks = 0;
- for ( uint32_t i = 1; i < 33; ++i ) {
- used_pages += host_page_histogram(i);
- used_blocks += i * host_page_histogram(i);
- }
- uint32_t total_pages = used_pages + host_page_histogram(0);
+ if ( ++id < m_sb_count ) {
+ sb_state_array += m_sb_state_size ;
+ }
+ else {
+ id = 0 ;
+ sb_state_array = m_sb_state_array ;
+ }
+ }
- unsigned num_empty_sb = m_empty_sb.count();
- unsigned num_non_empty_sb = m_num_sb - num_empty_sb;
- unsigned num_partfull_sb = m_partfull_sb.count();
+// printf(" search m_sb_count(%d) sb_id(%d) sb_id_empty(%d)\n" , m_sb_count , sb_id , sb_id_empty );
- uint32_t total_blocks = result.second;
- double ave_sb_full = num_non_empty_sb == 0 ? 0.0 : result.first / num_non_empty_sb;
- double percent_used_sb = double( m_num_sb - num_empty_sb ) / m_num_sb;
- double percent_used_pages = total_pages == 0 ? 0.0 : double(used_pages) / total_pages;
- double percent_used_blocks = total_blocks == 0 ? 0.0 : double(used_blocks) / total_blocks;
+ if ( sb_id < 0 ) {
- // Count active superblocks.
- typename UInt32View::HostMirror host_active = create_mirror_view( m_active );
- deep_copy( host_active, m_active );
+ // Did not find a partfull superblock for this block size.
- unsigned num_active_sb = 0;
- for ( size_t i = 0; i < m_num_block_size; ++i ) {
- num_active_sb += host_active(i) != INVALID_SUPERBLOCK;
- }
+ if ( 0 <= sb_id_empty ) {
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_ACTIVE_SUPERBLOCKS
- // Print active superblocks.
- printf( "BS_ID SB_ID\n" );
- for ( size_t i = 0; i < m_num_block_size; ++i ) {
- uint32_t sb_id = host_active(i);
+ // Found first empty superblock following designated superblock
+ // Attempt to claim it for this block size.
+ // If the claim fails assume that another thread claimed it
+ // for this block size and try to use it anyway,
+ // but do not update hint.
- if ( sb_id == INVALID_SUPERBLOCK ) {
- printf( "%5zu I\n", i );
- }
- else if ( sb_id == SUPERBLOCK_LOCK ) {
- printf( "%5zu L\n", i );
- }
- else {
- printf( "%5zu %7u\n", i, sb_id );
- }
- }
- printf( "\n" );
- fflush( stdout );
-#endif
+ sb_id = sb_id_empty ;
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
- // Print the summary page histogram.
- printf( "USED_BLOCKS PAGE_COUNT\n" );
- for ( uint32_t i = 0; i < 33; ++i ) {
- printf( "%10u %10u\n", i, host_page_histogram[i] );
- }
- printf( "\n" );
-#endif
+ sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
- // Print the page histogram for a few individual superblocks.
-// const uint32_t num_sb_id = 2;
-// uint32_t sb_id[num_sb_id] = { 0, 10 };
- const uint32_t num_sb_id = 1;
- uint32_t sb_id[num_sb_id] = { 0 };
+ // If successfully changed assignment of empty superblock 'sb_id'
+ // to this block_size then update the hint.
- for ( uint32_t i = 0; i < num_sb_id; ++i ) {
- deep_copy( page_histogram, 0 );
+ const uint32_t state_empty = state_header_mask & *sb_state_array ;
- {
- MempoolImpl::create_histogram< UInt32View, BSHeaderView, SBHeaderView, MempoolBitset >
- mch( sb_id[i], sb_id[i] + 1, page_histogram, blocksize_info, m_sb_header,
- m_sb_blocks, m_lg_max_sb_blocks, LG_MIN_BLOCK_SIZE, BLOCKS_PER_PAGE, result );
- }
+ if ( state_empty ==
+ Kokkos::atomic_compare_exchange
+ (sb_state_array,state_empty,block_state) ) {
- deep_copy( host_page_histogram, page_histogram );
+ // If this thread claimed the block then update the hint
- printf( "SB_ID USED_BLOCKS PAGE_COUNT\n" );
- for ( uint32_t j = 0; j < 33; ++j ) {
- printf( "%5u %10u %10u\n", sb_id[i], j, host_page_histogram[j] );
- }
- printf( "\n" );
- }
-
-/*
- // Print the blocks used for each page of a few individual superblocks.
- for ( uint32_t i = 0; i < num_sb_id; ++i ) {
- uint32_t lg_block_size = host_sb_header(sb_id[i]).m_lg_block_size;
-
- if ( lg_block_size != 0 ) {
- printf( "SB_ID BLOCK ID USED_BLOCKS\n" );
-
- uint32_t block_size_id = lg_block_size - LG_MIN_BLOCK_SIZE;
- uint32_t pages_per_sb = m_blocksize_info[block_size_id].m_pages_per_sb;
-
- for ( uint32_t j = 0; j < pages_per_sb; ++j ) {
- unsigned start_pos = ( sb_id[i] << m_lg_max_sb_blocks ) + j * BLOCKS_PER_PAGE;
- unsigned end_pos = start_pos + BLOCKS_PER_PAGE;
- uint32_t num_allocated_blocks = 0;
-
- for ( unsigned k = start_pos; k < end_pos; ++k ) {
- num_allocated_blocks += m_sb_blocks.test( k );
+ Kokkos::atomic_compare_exchange
+ ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
+ }
+ }
+ else {
+ // Did not find a potentially usable superblock
+ --attempt_limit ;
+ }
}
+ } // end allocation attempt loop
- printf( "%5u %8u %11u\n", sb_id[i], j, num_allocated_blocks );
- }
-
- printf( "\n" );
+ //--------------------------------------------------------------------
+ }
+ else {
+ Kokkos::abort("Kokkos MemoryPool allocation request exceeded specified maximum allocation size");
}
- }
-*/
-#endif
-
- printf( " Used blocks: %10u / %10u = %10.6lf\n", used_blocks, total_blocks,
- percent_used_blocks );
- printf( " Used pages: %10u / %10u = %10.6lf\n", used_pages, total_pages,
- percent_used_pages );
- printf( " Used SB: %10zu / %10zu = %10.6lf\n", m_num_sb - num_empty_sb, m_num_sb,
- percent_used_sb );
- printf( " Active SB: %10u\n", num_active_sb );
- printf( " Empty SB: %10u\n", num_empty_sb );
- printf( " Partfull SB: %10u\n", num_partfull_sb );
- printf( " Full SB: %10lu\n",
- m_num_sb - num_active_sb - num_empty_sb - num_partfull_sb );
- printf( "Ave. SB Full %%: %10.6lf\n", ave_sb_full );
- printf( "\n" );
- fflush( stdout );
-
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
-#endif
- }
-
- KOKKOS_INLINE_FUNCTION
- size_t get_min_block_size() const { return MIN_BLOCK_SIZE; }
+ return p ;
+ }
+ // end allocate
+ //--------------------------------------------------------------------------
+
+ /**\brief Return an allocated block of memory to the pool.
+ *
+ * Requires: p is return value from allocate( alloc_size );
+ *
+ * For now the alloc_size is ignored.
+ */
KOKKOS_INLINE_FUNCTION
- size_t get_mem_size() const { return m_data_size; }
-
-private:
- /// \brief Returns the index into the active array for the given size.
- ///
- /// Computes log2 of the largest power of two >= the given size
- /// ( ie ceil( log2(size) ) ) shifted by LG_MIN_BLOCK_SIZE.
- KOKKOS_FORCEINLINE_FUNCTION
- int get_block_size_index( const size_t size ) const
- {
- // We know the size fits in a 32 bit unsigned because the size of a
- // superblock is limited to 2^31, so casting to an unsigned is safe.
-
- // Find the most significant nonzero bit.
- uint32_t first_nonzero_bit =
- Kokkos::Impl::bit_scan_reverse( static_cast<unsigned>( size ) );
-
- // If size is an integral power of 2, ceil( log2(size) ) is equal to the
- // most significant nonzero bit. Otherwise, you need to add 1. Since the
- // minimum block size is MIN_BLOCK_SIZE, make sure ceil( log2(size) ) is at
- // least LG_MIN_BLOCK_SIZE.
- uint32_t lg2_size = first_nonzero_bit + !Kokkos::Impl::is_integral_power_of_two( size );
- lg2_size = lg2_size > LG_MIN_BLOCK_SIZE ? lg2_size : LG_MIN_BLOCK_SIZE;
-
- // Return ceil( log2(size) ) shifted so that the value for MIN_BLOCK_SIZE
- // is 0.
- return lg2_size - LG_MIN_BLOCK_SIZE;
- }
-
- /// \brief Finds a superblock with free space to become a new active superblock.
- ///
- /// If this function is called, the current active superblock needs to be replaced
- /// because it is full. Initially, only the thread that sets the active superblock
- /// to full calls this function. Other threads can still allocate from the "full"
- /// active superblock because a full superblock still has locations available. If
- /// a thread tries to allocate from the active superblock when it has no free
- /// locations, then that thread will call this function, too, and spin on a lock
- /// waiting until the active superblock has been replaced.
- KOKKOS_FUNCTION
- uint32_t find_superblock( int block_size_id, uint32_t old_sb ) const
- {
- // Try to grab the lock on the head.
- uint32_t lock_sb =
- Kokkos::atomic_compare_exchange( &m_active(block_size_id), old_sb, SUPERBLOCK_LOCK );
-
- load_fence();
-
- // Initialize the new superblock to be the previous one so the previous
- // superblock is returned if a new superblock can't be found.
- uint32_t new_sb = lock_sb;
+ void deallocate( void * p , size_t /* alloc_size */ ) const noexcept
+ {
+ // Determine which superblock and block
+ const ptrdiff_t d =
+ ((char*)p) - ((char*)( m_sb_state_array + m_data_offset ));
- if ( lock_sb == old_sb ) {
- // This thread has the lock.
+ // Verify contained within the memory pool's superblocks:
+ const int ok_contains =
+ ( 0 <= d ) && ( size_t(d) < ( size_t(m_sb_count) << m_sb_size_lg2 ) );
- // 1. Look for a partially filled superblock that is of the right block
- // size.
+ int ok_block_aligned = 0 ;
+ int ok_dealloc_once = 0 ;
- size_t max_tries = m_ceil_num_sb >> LG_BLOCKS_PER_PAGE;
- size_t tries = 0;
- bool search_done = false;
+ if ( ok_contains ) {
- // Set the starting search position to the beginning of this block
- // size's bitset.
- unsigned pos = block_size_id * m_ceil_num_sb;
+ const int sb_id = d >> m_sb_size_lg2 ;
- while ( !search_done ) {
- bool success = false;
- unsigned prev_val = 0;
+ // State array for the superblock.
+ volatile uint32_t * const sb_state_array =
+ m_sb_state_array + ( sb_id * m_sb_state_size );
- Kokkos::tie( success, prev_val ) = m_partfull_sb.reset_any_in_word( pos );
+ const uint32_t block_state = (*sb_state_array) & state_header_mask ;
+ const uint32_t block_size_lg2 =
+ m_sb_size_lg2 - ( block_state >> state_shift );
- if ( !success ) {
- if ( ++tries >= max_tries ) {
- // Exceeded number of words for this block size's bitset.
- search_done = true;
- }
- else {
- pos += BLOCKS_PER_PAGE;
- }
- }
- else {
- // Found a superblock.
-
- // It is possible that the newly found superblock is the same as the
- // old superblock. In this case putting the old value back in yields
- // correct behavior. This could happen as follows. This thread
- // grabs the lock and transitions the superblock to the full state.
- // Before it searches for a new superblock, other threads perform
- // enough deallocations to transition the superblock to the partially
- // full state. This thread then searches for a partially full
- // superblock and finds the one it removed. There's potential for
- // this to cause a performance issue if the same superblock keeps
- // being removed and added due to the right mix and ordering of
- // allocations and deallocations.
- search_done = true;
- new_sb = pos - block_size_id * m_ceil_num_sb;
-
- // Set the head status for the superblock.
- volatile_store( &m_sb_header(new_sb).m_is_active, uint32_t(true) );
-
- // If there was a previous active superblock, mark it as not active.
- // It is now in the full category and as such isn't tracked.
- if ( lock_sb != INVALID_SUPERBLOCK ) {
- volatile_store( &m_sb_header(lock_sb).m_is_active, uint32_t(false) );
- }
+ ok_block_aligned = 0 == ( d & ( ( 1 << block_size_lg2 ) - 1 ) );
- store_fence();
- }
- }
+ if ( ok_block_aligned ) {
- // 2. Look for an empty superblock.
- if ( new_sb == lock_sb ) {
- tries = 0;
- search_done = false;
+ // Map address to block's bit
+ // mask into superblock and then shift down for block index
- // Set the starting search position to the beginning of this block
- // size's bitset.
- pos = 0;
+ const uint32_t bit =
+ ( d & ( ptrdiff_t( 1 << m_sb_size_lg2 ) - 1 ) ) >> block_size_lg2 ;
- while ( !search_done ) {
- bool success = false;
- unsigned prev_val = 0;
+ const int result =
+ CB::release( sb_state_array , bit , block_state );
- Kokkos::tie( success, prev_val ) = m_empty_sb.reset_any_in_word( pos );
+ ok_dealloc_once = 0 <= result ;
- if ( !success ) {
- if ( ++tries >= max_tries ) {
- // Exceeded number of words for this block size's bitset.
- search_done = true;
- }
- else {
- pos += BLOCKS_PER_PAGE;
- }
- }
- else {
- // Found a superblock.
-
- // It is possible that the newly found superblock is the same as
- // the old superblock. In this case putting the old value back in
- // yields correct behavior. This could happen as follows. This
- // thread grabs the lock and transitions the superblock to the full
- // state. Before it searches for a new superblock, other threads
- // perform enough deallocations to transition the superblock to the
- // partially full state and then the empty state. This thread then
- // searches for a partially full superblock and none exist. This
- // thread then searches for an empty superblock and finds the one
- // it removed. The likelihood of this happening is so remote that
- // the potential for this to cause a performance issue is
- // infinitesimal.
- search_done = true;
- new_sb = pos;
-
- // Set the empty pages, block size, and head status for the
- // superblock.
- volatile_store( &m_sb_header(new_sb).m_empty_pages,
- m_blocksize_info[block_size_id].m_pages_per_sb );
- volatile_store( &m_sb_header(new_sb).m_lg_block_size,
- block_size_id + LG_MIN_BLOCK_SIZE );
- volatile_store( &m_sb_header(new_sb).m_is_active, uint32_t(true) );
-
- // If there was a previous active superblock, mark it as not active.
- // It is now in the full category and as such isn't tracked.
- if ( lock_sb != INVALID_SUPERBLOCK ) {
- volatile_store( &m_sb_header(lock_sb).m_is_active, uint32_t(false) );
- }
+// printf(" deallocate from sb_id(%d) result(%d) bit(%d) state(0x%x)\n"
+// , sb_id
+// , result
+// , uint32_t(d >> block_size_lg2)
+// , *sb_state_array );
- store_fence();
- }
}
}
- // Write the new active superblock to release the lock.
- atomic_exchange( &m_active(block_size_id), new_sb );
- }
- else {
- // Either another thread has the lock and is switching the active
- // superblock for this block size or another thread has already changed
- // the active superblock since this thread read its value. Keep
- // atomically reading the active superblock until it isn't locked to get
- // the new active superblock.
- do {
- new_sb = atomic_fetch_or( &m_active(block_size_id), uint32_t(0) );
- } while ( new_sb == SUPERBLOCK_LOCK );
-
- load_fence();
-
- // Assertions:
- // 1. An invalid superblock should never be found here.
- // 2. If the new superblock is the same as the previous superblock, the
- // allocator is empty.
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINTERR
- if ( new_sb == INVALID_SUPERBLOCK ) {
- printf( "\n** MemoryPool::find_superblock() FOUND_INACTIVE_SUPERBLOCK **\n" );
-#ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- fflush( stdout );
+ if ( ! ok_contains || ! ok_block_aligned || ! ok_dealloc_once ) {
+#if 0
+ printf("Kokkos MemoryPool deallocate(0x%lx) contains(%d) block_aligned(%d) dealloc_once(%d)\n",(uintptr_t)p,ok_contains,ok_block_aligned,ok_dealloc_once);
#endif
- Kokkos::abort( "" );
+ Kokkos::abort("Kokkos MemoryPool::deallocate given erroneous pointer");
}
-#endif
}
-
- return new_sb;
- }
-
- /// Returns 64 bits from a clock register.
- KOKKOS_FORCEINLINE_FUNCTION
- uint64_t get_clock_register(void) const
- {
-#if defined( __CUDA_ARCH__ )
- // Return value of 64-bit hi-res clock register.
- return clock64();
-#elif defined( __i386__ ) || defined( __x86_64 )
- // Return value of 64-bit hi-res clock register.
- unsigned a = 0, d = 0;
-
- __asm__ volatile( "rdtsc" : "=a" (a), "=d" (d) );
-
- return ( (uint64_t) a ) | ( ( (uint64_t) d ) << 32 );
-#elif defined( __powerpc ) || defined( __powerpc__ ) || defined( __powerpc64__ ) || \
- defined( __POWERPC__ ) || defined( __ppc__ ) || defined( __ppc64__ )
- unsigned int cycles = 0;
-
- asm volatile( "mftb %0" : "=r" (cycles) );
-
- return (uint64_t) cycles;
-#else
- const uint64_t ticks =
- std::chrono::high_resolution_clock::now().time_since_epoch().count();
-
- return ticks;
-#endif
- }
+ // end deallocate
+ //--------------------------------------------------------------------------
};
-} // namespace Experimental
-} // namespace Kokkos
-
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINTERR
-#undef KOKKOS_ENABLE_MEMPOOL_PRINTERR
-#endif
-
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_INFO
-#endif
-
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_BLOCKSIZE_INFO
-#endif
-
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_SUPERBLOCK_INFO
-#endif
+} // namespace Kokkos
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_PAGE_INFO
-#endif
-
-#ifdef KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
-#undef KOKKOS_ENABLE_MEMPOOL_PRINT_INDIVIDUAL_PAGE_INFO
-#endif
+#endif /* #ifndef KOKKOS_MEMORYPOOL_HPP */
-#endif // KOKKOS_MEMORYPOOL_HPP
diff --git a/lib/kokkos/core/src/Kokkos_NumericTraits.hpp b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..339571941d8824b77981b36ed32f9d3b131bad78
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_NumericTraits.hpp
@@ -0,0 +1,217 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_NUMERICTRAITS_HPP
+#define KOKKOS_NUMERICTRAITS_HPP
+
+#include<climits>
+#include<cfloat>
+
+namespace Kokkos {
+
+template<class T>
+struct reduction_identity; /*{
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T sum() { return T(); } // 0
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T prod() // 1
+ { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom prod reduction type"); return T(); }
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T max() // minimum value
+ { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom max reduction type"); return T(); }
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T min() // maximum value
+ { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom min reduction type"); return T(); }
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T bor() // 0, only for integer type
+ { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom bor reduction type"); return T(); }
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T band() // !0, only for integer type
+ { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom band reduction type"); return T(); }
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T lor() // 0, only for integer type
+ { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom lor reduction type"); return T(); }
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static T land() // !0, only for integer type
+ { static_assert( false, "Missing specialization of Kokkos::reduction_identity for custom land reduction type"); return T(); }
+};*/
+
+template<>
+struct reduction_identity<signed char> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char sum() {return static_cast<signed char>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char prod() {return static_cast<signed char>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char max() {return SCHAR_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char min() {return SCHAR_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char bor() {return static_cast<signed char>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char band() {return ~static_cast<signed char>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char lor() {return static_cast<signed char>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static signed char land() {return static_cast<signed char>(1);}
+};
+
+template<>
+struct reduction_identity<short> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short sum() {return static_cast<short>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short prod() {return static_cast<short>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short max() {return SHRT_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short min() {return SHRT_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short bor() {return static_cast<short>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short band() {return ~static_cast<short>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short lor() {return static_cast<short>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static short land() {return static_cast<short>(1);}
+};
+
+template<>
+struct reduction_identity<int> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int sum() {return static_cast<int>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int prod() {return static_cast<int>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int max() {return INT_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int min() {return INT_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int bor() {return static_cast<int>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int band() {return ~static_cast<int>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int lor() {return static_cast<int>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static int land() {return static_cast<int>(1);}
+};
+
+template<>
+struct reduction_identity<long> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long sum() {return static_cast<long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long prod() {return static_cast<long>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long max() {return LLONG_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long min() {return LLONG_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long bor() {return static_cast<long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long band() {return ~static_cast<long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long lor() {return static_cast<long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long land() {return static_cast<long>(1);}
+};
+
+template<>
+struct reduction_identity<long long> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long sum() {return static_cast<long long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long prod() {return static_cast<long long>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long max() {return LLONG_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long min() {return LLONG_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long bor() {return static_cast<long long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long band() {return ~static_cast<long long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long lor() {return static_cast<long long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long long land() {return static_cast<long long>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned char> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char sum() {return static_cast<unsigned char>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char prod() {return static_cast<unsigned char>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char max() {return static_cast<unsigned char>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char min() {return UCHAR_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char bor() {return static_cast<unsigned char>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char band() {return ~static_cast<unsigned char>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char lor() {return static_cast<unsigned char>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned char land() {return static_cast<unsigned char>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned short> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short sum() {return static_cast<unsigned short>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short prod() {return static_cast<unsigned short>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short max() {return static_cast<unsigned short>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short min() {return USHRT_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short bor() {return static_cast<unsigned short>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short band() {return ~static_cast<unsigned short>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short lor() {return static_cast<unsigned short>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned short land() {return static_cast<unsigned short>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned int> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int sum() {return static_cast<unsigned int>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int prod() {return static_cast<unsigned int>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int max() {return static_cast<unsigned int>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int min() {return UINT_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int bor() {return static_cast<unsigned int>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int band() {return ~static_cast<unsigned int>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int lor() {return static_cast<unsigned int>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned int land() {return static_cast<unsigned int>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned long> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long sum() {return static_cast<unsigned long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long prod() {return static_cast<unsigned long>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long max() {return static_cast<unsigned long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long min() {return ULONG_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long bor() {return static_cast<unsigned long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long band() {return ~static_cast<unsigned long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long lor() {return static_cast<unsigned long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long land() {return static_cast<unsigned long>(1);}
+};
+
+template<>
+struct reduction_identity<unsigned long long> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long sum() {return static_cast<unsigned long long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long prod() {return static_cast<unsigned long long>(1);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long max() {return static_cast<unsigned long long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long min() {return ULLONG_MAX;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long bor() {return static_cast<unsigned long long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long band() {return ~static_cast<unsigned long long>(0x0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long lor() {return static_cast<unsigned long long>(0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static unsigned long long land() {return static_cast<unsigned long long>(1);}
+};
+
+template<>
+struct reduction_identity<float> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static float sum() {return static_cast<float>(0.0f);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static float prod() {return static_cast<float>(1.0f);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static float max() {return FLT_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static float min() {return FLT_MAX;}
+};
+
+template<>
+struct reduction_identity<double> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static double sum() {return static_cast<double>(0.0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static double prod() {return static_cast<double>(1.0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static double max() {return DBL_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static double min() {return DBL_MAX;}
+};
+
+template<>
+struct reduction_identity<long double> {
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long double sum() {return static_cast<long double>(0.0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long double prod() {return static_cast<long double>(1.0);}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long double max() {return LDBL_MIN;}
+ KOKKOS_FORCEINLINE_FUNCTION constexpr static long double min() {return LDBL_MAX;}
+};
+
+}
+
+#endif
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
index c0c43b92f4d72f4fb6ae5ba95dc5270887f1cd32..3e11621ce6a30700bd1710a1a013b3c2586296c6 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
@@ -44,22 +44,23 @@
#ifndef KOKKOS_OPENMP_HPP
#define KOKKOS_OPENMP_HPP
-#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP)
-#if defined( KOKKOS_ENABLE_OPENMP) && !defined(_OPENMP)
+#if !defined(_OPENMP)
#error "You enabled Kokkos OpenMP support without enabling OpenMP in the compiler!"
#endif
-#if defined( KOKKOS_ENABLE_OPENMP ) && defined( _OPENMP )
-
-#include <omp.h>
+#include <Kokkos_Core_fwd.hpp>
#include <cstddef>
#include <iosfwd>
#include <Kokkos_HostSpace.hpp>
+
#ifdef KOKKOS_ENABLE_HBWSPACE
#include <Kokkos_HBWSpace.hpp>
#endif
+
#include <Kokkos_ScratchSpace.hpp>
#include <Kokkos_Parallel.hpp>
#include <Kokkos_TaskScheduler.hpp>
@@ -79,26 +80,26 @@ public:
//@{
//! Tag this class as a kokkos execution space
- typedef OpenMP execution_space ;
+ using execution_space = OpenMP;
#ifdef KOKKOS_ENABLE_HBWSPACE
- typedef Experimental::HBWSpace memory_space ;
+ using memory_space = Experimental::HBWSpace;
#else
- typedef HostSpace memory_space ;
+ using memory_space = HostSpace;
#endif
//! This execution space preferred device_type
- typedef Kokkos::Device<execution_space,memory_space> device_type;
+ using device_type = Kokkos::Device<execution_space,memory_space>;
- typedef LayoutRight array_layout ;
- typedef memory_space::size_type size_type ;
+ using array_layout = LayoutRight;
+ using size_type = memory_space::size_type;
- typedef ScratchMemorySpace< OpenMP > scratch_memory_space ;
+ using scratch_memory_space = ScratchMemorySpace< OpenMP >;
//@}
//------------------------------------
//! \name Functions that all Kokkos execution spaces must implement.
//@{
- inline static bool in_parallel() { return omp_in_parallel(); }
+ inline static bool in_parallel();
/** \brief Set the device in a "sleep" state. A noop for OpenMP. */
static bool sleep();
@@ -153,6 +154,8 @@ public:
KOKKOS_INLINE_FUNCTION static
unsigned hardware_thread_id() { return thread_pool_rank(); }
+
+ static const char* name();
};
} // namespace Kokkos
@@ -164,7 +167,7 @@ namespace Kokkos {
namespace Impl {
template<>
-struct MemorySpaceAccess
+struct MemorySpaceAccess
< Kokkos::OpenMP::memory_space
, Kokkos::OpenMP::scratch_memory_space
>
@@ -191,7 +194,7 @@ struct VerifyExecutionCanAccessMemorySpace
/*--------------------------------------------------------------------------*/
/*--------------------------------------------------------------------------*/
-#include <OpenMP/Kokkos_OpenMPexec.hpp>
+#include <OpenMP/Kokkos_OpenMP_Exec.hpp>
#include <OpenMP/Kokkos_OpenMP_Parallel.hpp>
#include <OpenMP/Kokkos_OpenMP_Task.hpp>
@@ -201,4 +204,3 @@ struct VerifyExecutionCanAccessMemorySpace
#endif /* #if defined( KOKKOS_ENABLE_OPENMP ) && defined( _OPENMP ) */
#endif /* #ifndef KOKKOS_OPENMP_HPP */
-
diff --git a/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..4f50de032532c2e80c759927756e0cea70c7fb30
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_OpenMPTarget.hpp
@@ -0,0 +1,186 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGET_HPP
+#define KOKKOS_OPENMPTARGET_HPP
+
+#include <Kokkos_Core_fwd.hpp>
+
+#if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( _OPENMP )
+
+#include <omp.h>
+
+#include <cstddef>
+#include <iosfwd>
+#include <Kokkos_OpenMPTargetSpace.hpp>
+#include <Kokkos_ScratchSpace.hpp>
+#include <Kokkos_Parallel.hpp>
+#include <Kokkos_TaskPolicy.hpp>
+#include <Kokkos_Layout.hpp>
+#include <impl/Kokkos_Tags.hpp>
+
+#include <KokkosExp_MDRangePolicy.hpp>
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+/// \class OpenMPTarget
+/// \brief Kokkos device for multicore processors in the host memory space.
+class OpenMPTarget {
+public:
+ //------------------------------------
+ //! \name Type declarations that all Kokkos devices must provide.
+ //@{
+
+ //! Tag this class as a kokkos execution space
+ typedef OpenMPTarget execution_space ;
+ typedef OpenMPTargetSpace memory_space ;
+ //! This execution space preferred device_type
+ typedef Kokkos::Device<execution_space,memory_space> device_type;
+
+ typedef LayoutLeft array_layout ;
+ typedef memory_space::size_type size_type ;
+
+ typedef ScratchMemorySpace< OpenMPTarget > scratch_memory_space ;
+
+ //@}
+ //------------------------------------
+ //! \name Functions that all Kokkos execution spaces must implement.
+ //@{
+
+ inline static bool in_parallel() { return omp_in_parallel(); }
+
+ /** \brief Set the device in a "sleep" state. A noop for OpenMPTarget. */
+ static bool sleep();
+
+ /** \brief Wake the device from the 'sleep' state. A noop for OpenMPTarget. */
+ static bool wake();
+
+ /** \brief Wait until all dispatched functors complete. A noop for OpenMPTarget. */
+ static void fence() {}
+
+ /// \brief Print configuration information to the given output stream.
+ static void print_configuration( std::ostream & , const bool detail = false );
+
+ /// \brief Free any resources being consumed by the device.
+ static void finalize();
+
+ /** \brief Initialize the device.
+ *
+ * 1) If the hardware locality library is enabled and OpenMPTarget has not
+ * already bound threads then bind OpenMPTarget threads to maximize
+ * core utilization and group for memory hierarchy locality.
+ *
+ * 2) Allocate a HostThread for each OpenMPTarget thread to hold its
+ * topology and fan in/out data.
+ */
+ static void initialize( unsigned thread_count = 0 ,
+ unsigned use_numa_count = 0 ,
+ unsigned use_cores_per_numa = 0 );
+
+ static int is_initialized();
+
+ /** \brief Return the maximum amount of concurrency. */
+ static int concurrency();
+
+ //@}
+ //------------------------------------
+ /** \brief This execution space has a topological thread pool which can be queried.
+ *
+ * All threads within a pool have a common memory space for which they are cache coherent.
+ * depth = 0 gives the number of threads in the whole pool.
+ * depth = 1 gives the number of threads in a NUMA region, typically sharing L3 cache.
+ * depth = 2 gives the number of threads at the finest granularity, typically sharing L1 cache.
+ */
+ inline static int thread_pool_size( int depth = 0 );
+
+ /** \brief The rank of the executing thread in this thread pool */
+ KOKKOS_INLINE_FUNCTION static int thread_pool_rank();
+
+ //------------------------------------
+
+ inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+
+ KOKKOS_INLINE_FUNCTION static
+ unsigned hardware_thread_id() { return thread_pool_rank(); }
+
+ static const char* name();
+private:
+ static bool m_is_initialized;
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+ < Kokkos::Experimental::OpenMPTarget::memory_space
+ , Kokkos::Experimental::OpenMPTarget::scratch_memory_space
+ >
+{
+ enum { value = true };
+ inline static void verify( void ) { }
+ inline static void verify( const void * ) { }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp>
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp>
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+#endif /* #if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( _OPENMP ) */
+#endif /* #ifndef KOKKOS_OPENMPTARGET_HPP */
+
+
diff --git a/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp b/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..710a86e2d834d16e773253348b2bb6e480cf3325
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_OpenMPTargetSpace.hpp
@@ -0,0 +1,265 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGETSPACE_HPP
+#define KOKKOS_OPENMPTARGETSPACE_HPP
+
+#include <cstring>
+#include <string>
+#include <iosfwd>
+#include <typeinfo>
+
+#include <Kokkos_Core_fwd.hpp>
+
+#ifdef KOKKOS_ENABLE_OPENMPTARGET
+
+#include <Kokkos_HostSpace.hpp>
+#include <omp.h>
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+/// \brief Initialize lock array for arbitrary size atomics.
+///
+/// Arbitrary atomics are implemented using a hash table of locks
+/// where the hash value is derived from the address of the
+/// object for which an atomic operation is performed.
+/// This function initializes the locks to zero (unset).
+//void init_lock_array_host_space();
+
+/// \brief Aquire a lock for the address
+///
+/// This function tries to aquire the lock for the hash value derived
+/// from the provided ptr. If the lock is successfully aquired the
+/// function returns true. Otherwise it returns false.
+//bool lock_address_host_space(void* ptr);
+
+/// \brief Release lock for the address
+///
+/// This function releases the lock for the hash value derived
+/// from the provided ptr. This function should only be called
+/// after previously successfully aquiring a lock with
+/// lock_address.
+//void unlock_address_host_space(void* ptr);
+
+} // namespace Impl
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Experimental {
+
+/// \class OpenMPTargetSpace
+/// \brief Memory management for host memory.
+///
+/// OpenMPTargetSpace is a memory space that governs host memory. "Host"
+/// memory means the usual CPU-accessible memory.
+class OpenMPTargetSpace {
+public:
+
+ //! Tag this class as a kokkos memory space
+ typedef OpenMPTargetSpace memory_space ;
+ typedef size_t size_type ;
+
+ /// \typedef execution_space
+ /// \brief Default execution space for this memory space.
+ ///
+ /// Every memory space has a default execution space. This is
+ /// useful for things like initializing a View (which happens in
+ /// parallel using the View's default execution space).
+ typedef Kokkos::Experimental::OpenMPTarget execution_space ;
+
+ //! This memory space preferred device_type
+ typedef Kokkos::Device<execution_space,memory_space> device_type;
+
+ /*--------------------------------*/
+
+ /**\brief Default memory space instance */
+ OpenMPTargetSpace();
+ OpenMPTargetSpace( OpenMPTargetSpace && rhs ) = default ;
+ OpenMPTargetSpace( const OpenMPTargetSpace & rhs ) = default ;
+ OpenMPTargetSpace & operator = ( OpenMPTargetSpace && ) = default ;
+ OpenMPTargetSpace & operator = ( const OpenMPTargetSpace & ) = default ;
+ ~OpenMPTargetSpace() = default ;
+
+ /**\brief Allocate untracked memory in the space */
+ void * allocate( const size_t arg_alloc_size ) const ;
+
+ /**\brief Deallocate untracked memory in the space */
+ void deallocate( void * const arg_alloc_ptr
+ , const size_t arg_alloc_size ) const ;
+
+private:
+
+ friend class Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void > ;
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >
+ : public SharedAllocationRecord< void , void >
+{
+private:
+
+ friend Kokkos::Experimental::OpenMPTargetSpace ;
+
+ typedef SharedAllocationRecord< void , void > RecordBase ;
+
+ SharedAllocationRecord( const SharedAllocationRecord & ) = delete ;
+ SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ;
+
+ static void deallocate( RecordBase * );
+
+ /**\brief Root record for tracked allocations from this OpenMPTargetSpace instance */
+ static RecordBase s_root_record ;
+
+ const Kokkos::Experimental::OpenMPTargetSpace m_space ;
+
+protected:
+
+ ~SharedAllocationRecord();
+ SharedAllocationRecord() = default ;
+
+ SharedAllocationRecord( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+ , const std::string & arg_label
+ , const size_t arg_alloc_size
+ , const RecordBase::function_type arg_dealloc = & deallocate
+ );
+
+public:
+
+ std::string get_label() const;
+
+ KOKKOS_INLINE_FUNCTION static
+ SharedAllocationRecord * allocate( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+ , const std::string & arg_label
+ , const size_t arg_alloc_size
+ );
+
+ /**\brief Allocate tracked memory in the space */
+ static
+ void * allocate_tracked( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+ , const std::string & arg_label
+ , const size_t arg_alloc_size );
+
+ /**\brief Reallocate tracked memory in the space */
+ static
+ void * reallocate_tracked( void * const arg_alloc_ptr
+ , const size_t arg_alloc_size );
+
+ /**\brief Deallocate tracked memory in the space */
+ static
+ void deallocate_tracked( void * const arg_alloc_ptr );
+
+
+ static SharedAllocationRecord * get_record( void * arg_alloc_ptr );
+
+ static void print_records( std::ostream & , const Kokkos::Experimental::OpenMPTargetSpace & , bool detail = false );
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//TODO: implement all possible deep_copies
+template<class ExecutionSpace>
+struct DeepCopy<Kokkos::Experimental::OpenMPTargetSpace,Kokkos::Experimental::OpenMPTargetSpace,ExecutionSpace> {
+ DeepCopy( void * dst , const void * src , size_t n ) {
+ omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_default_device());
+ }
+ DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) {
+ exec.fence();
+ omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_default_device());
+ }
+};
+
+
+template<class ExecutionSpace>
+struct DeepCopy<Kokkos::Experimental::OpenMPTargetSpace,HostSpace,ExecutionSpace> {
+ DeepCopy( void * dst , const void * src , size_t n ) {
+ omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_initial_device());
+ }
+ DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) {
+ exec.fence();
+ omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_default_device(), omp_get_initial_device());
+ }
+};
+
+template<class ExecutionSpace>
+struct DeepCopy<HostSpace,Kokkos::Experimental::OpenMPTargetSpace,ExecutionSpace> {
+ DeepCopy( void * dst , const void * src , size_t n ) {
+ omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_initial_device(), omp_get_default_device());
+ }
+ DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) {
+ exec.fence();
+ omp_target_memcpy( dst , const_cast<void*> (src) , n, 0, 0, omp_get_initial_device(), omp_get_default_device());
+ }
+};
+
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::OpenMPTargetSpace >
+{
+ enum { value = false };
+ inline static void verify( void ) { }
+ inline static void verify( const void * ) { }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif
+#endif /* #define KOKKOS_OPENMPTARGETSPACE_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
index 900dce19fe52b538228fbb2a82cb649f5313ec43..8ea5183e353dca7e2ccfc1616338549d2ab7c206 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
@@ -41,9 +41,12 @@
//@HEADER
*/
+#ifndef KOKKOS_PARALLEL_REDUCE_HPP
+#define KOKKOS_PARALLEL_REDUCE_HPP
-namespace Kokkos {
+#include <Kokkos_NumericTraits.hpp>
+namespace Kokkos {
template<class T, class Enable = void>
struct is_reducer_type {
@@ -54,7 +57,7 @@ struct is_reducer_type {
template<class T>
struct is_reducer_type<T,typename std::enable_if<
std::is_same<typename std::remove_cv<T>::type,
- typename std::remove_cv<typename T::reducer_type>::type>::value
+ typename std::remove_cv<typename T::reducer>::type>::value
>::type> {
enum { value = 1 };
};
@@ -62,47 +65,25 @@ struct is_reducer_type<T,typename std::enable_if<
namespace Experimental {
-template<class Scalar,class Space = HostSpace>
+template<class Scalar, class Space>
struct Sum {
public:
//Required
- typedef Sum reducer_type;
- typedef Scalar value_type;
+ typedef Sum reducer;
+ typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- value_type init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct InitWrapper;
-
- template<class ValueType >
- struct InitWrapper<ValueType,true> {
- static ValueType value() {
- return static_cast<value_type>(0);
- }
- };
-
- template<class ValueType >
- struct InitWrapper<ValueType,false> {
- static ValueType value() {
- return value_type();
- }
- };
+ value_type* value;
public:
- Sum(value_type& result_):
- init_value(InitWrapper<value_type>::value()),result(&result_) {}
- Sum(const result_view_type& result_):
- init_value(InitWrapper<value_type>::value()),result(result_) {}
- Sum(value_type& result_, const value_type& init_value_):
- init_value(init_value_),result(&result_) {}
- Sum(const result_view_type& result_, const value_type& init_value_):
- init_value(init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ Sum(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ Sum(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -115,58 +96,41 @@ public:
dest += src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = init_value;
+ val = reduction_identity<value_type>::sum();
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() const {
+ return *value;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar,class Space = HostSpace>
+template<class Scalar, class Space>
struct Prod {
public:
//Required
- typedef Prod reducer_type;
- typedef Scalar value_type;
+ typedef Prod reducer;
+ typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- value_type init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct InitWrapper;
-
- template<class ValueType >
- struct InitWrapper<ValueType,true> {
- static ValueType value() {
- return static_cast<value_type>(1);
- }
- };
-
- template<class ValueType >
- struct InitWrapper<ValueType,false> {
- static ValueType value() {
- return value_type();
- }
- };
+ value_type* value;
public:
- Prod(value_type& result_):
- init_value(InitWrapper<value_type>::value()),result(&result_) {}
- Prod(const result_view_type& result_):
- init_value(InitWrapper<value_type>::value()),result(result_) {}
- Prod(value_type& result_, const value_type& init_value_):
- init_value(init_value_),result(&result_) {}
- Prod(const result_view_type& result_, const value_type& init_value_):
- init_value(init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ Prod(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ Prod(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -179,58 +143,41 @@ public:
dest *= src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = init_value;
+ val = reduction_identity<value_type>::prod();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() const {
+ return *value;
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
struct Min {
public:
//Required
- typedef Min reducer_type;
+ typedef Min reducer;
typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- value_type init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct InitWrapper;
-
- template<class ValueType >
- struct InitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<value_type>::max();
- }
- };
-
- template<class ValueType >
- struct InitWrapper<ValueType,false> {
- static ValueType value() {
- return value_type();
- }
- };
+ value_type* value;
public:
- Min(value_type& result_):
- init_value(InitWrapper<value_type>::value()),result(&result_) {}
- Min(const result_view_type& result_):
- init_value(InitWrapper<value_type>::value()),result(result_) {}
- Min(value_type& result_, const value_type& init_value_):
- init_value(init_value_),result(&result_) {}
- Min(const result_view_type& result_, const value_type& init_value_):
- init_value(init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ Min(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ Min(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -245,58 +192,41 @@ public:
dest = src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = init_value;
+ val = reduction_identity<value_type>::min();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() const {
+ return *value;
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
struct Max {
public:
//Required
- typedef Max reducer_type;
+ typedef Max reducer;
typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- value_type init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct InitWrapper;
-
- template<class ValueType >
- struct InitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<value_type>::min();
- }
- };
-
- template<class ValueType >
- struct InitWrapper<ValueType,false> {
- static ValueType value() {
- return value_type();
- }
- };
+ value_type* value;
public:
- Max(value_type& result_):
- init_value(InitWrapper<value_type>::value()),result(&result_) {}
- Max(const result_view_type& result_):
- init_value(InitWrapper<value_type>::value()),result(result_) {}
- Max(value_type& result_, const value_type& init_value_):
- init_value(init_value_),result(&result_) {}
- Max(const result_view_type& result_, const value_type& init_value_):
- init_value(init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ Max(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ Max(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -311,35 +241,43 @@ public:
dest = src;
}
- //Optional
+ //Required
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = init_value;
+ val = reduction_identity<value_type>::max();
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() const {
+ return *value;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
struct LAnd {
public:
//Required
- typedef LAnd reducer_type;
- typedef Scalar value_type;
+ typedef LAnd reducer;
+ typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
private:
- result_view_type result;
+ value_type* value;
public:
- LAnd(value_type& result_):result(&result_) {}
- LAnd(const result_view_type& result_):result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ LAnd(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ LAnd(const result_view_type& value_): value(value_.data()) {}
- //Required
KOKKOS_INLINE_FUNCTION
void join(value_type& dest, const value_type& src) const {
dest = dest && src;
@@ -350,33 +288,41 @@ public:
dest = dest && src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = 1;
+ val = reduction_identity<value_type>::land();
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() const {
+ return *value;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
struct LOr {
public:
//Required
- typedef LOr reducer_type;
- typedef Scalar value_type;
+ typedef LOr reducer;
+ typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
private:
- result_view_type result;
+ value_type* value;
public:
- LOr(value_type& result_):result(&result_) {}
- LOr(const result_view_type& result_):result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ LOr(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ LOr(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -389,76 +335,41 @@ public:
dest = dest || src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = 0;
- }
-
- result_view_type result_view() const {
- return result;
- }
-};
-
-template<class Scalar, class Space = HostSpace>
-struct LXor {
-public:
- //Required
- typedef LXor reducer_type;
- typedef Scalar value_type;
-
- typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
-
-private:
- result_view_type result;
-
-public:
-
- LXor(value_type& result_):result(&result_) {}
- LXor(const result_view_type& result_):result(result_) {}
-
- //Required
- KOKKOS_INLINE_FUNCTION
- void join(value_type& dest, const value_type& src) const {
- dest = dest? (!src) : src;
+ val = reduction_identity<value_type>::lor();
}
KOKKOS_INLINE_FUNCTION
- void join(volatile value_type& dest, const volatile value_type& src) const {
- dest = dest? (!src) : src;
+ value_type& reference() const {
+ return *value;
}
- //Optional
KOKKOS_INLINE_FUNCTION
- void init( value_type& val) const {
- val = 0;
- }
-
- result_view_type result_view() const {
- return result;
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
struct BAnd {
public:
//Required
- typedef BAnd reducer_type;
+ typedef BAnd reducer;
typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- value_type init_value;
-
private:
- result_view_type result;
+ value_type* value;
public:
- BAnd(value_type& result_):
- init_value(value_type() | (~value_type())),result(&result_) {}
- BAnd(const result_view_type& result_):
- init_value(value_type() | (~value_type())),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ BAnd(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ BAnd(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -471,37 +382,41 @@ public:
dest = dest & src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = init_value;
+ val = reduction_identity<value_type>::band();
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() const {
+ return *value;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
struct BOr {
public:
//Required
- typedef BOr reducer_type;
+ typedef BOr reducer;
typedef typename std::remove_cv<Scalar>::type value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- value_type init_value;
-
private:
- result_view_type result;
+ value_type* value;
public:
- BOr(value_type& result_):
- init_value(value_type() & (~value_type())),result(&result_) {}
- BOr(const result_view_type& result_):
- init_value(value_type() & (~value_type())),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ BOr(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ BOr(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -514,57 +429,19 @@ public:
dest = dest | src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val = init_value;
- }
-
- result_view_type result_view() const {
- return result;
- }
-};
-
-template<class Scalar, class Space = HostSpace>
-struct BXor {
-public:
- //Required
- typedef BXor reducer_type;
- typedef typename std::remove_cv<Scalar>::type value_type;
-
- typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
-
- value_type init_value;
-
-private:
- result_view_type result;
-
-public:
-
- BXor(value_type& result_):
- init_value(value_type() & (~value_type())),result(&result_) {}
- BXor(const result_view_type& result_):
- init_value(value_type() & (~value_type())),result(result_) {}
-
- //Required
- KOKKOS_INLINE_FUNCTION
- void join(value_type& dest, const value_type& src) const {
- dest = dest ^ src;
+ val = reduction_identity<value_type>::bor();
}
KOKKOS_INLINE_FUNCTION
- void join(volatile value_type& dest, const volatile value_type& src) const {
- dest = dest ^ src;
+ value_type& reference() const {
+ return *value;
}
- //Optional
KOKKOS_INLINE_FUNCTION
- void init( value_type& val) const {
- val = init_value;
- }
-
- result_view_type result_view() const {
- return result;
+ result_view_type view() const {
+ return result_view_type(value);
}
};
@@ -586,7 +463,7 @@ struct ValLocScalar {
}
};
-template<class Scalar, class Index, class Space = HostSpace>
+template<class Scalar, class Index, class Space>
struct MinLoc {
private:
typedef typename std::remove_cv<Scalar>::type scalar_type;
@@ -594,43 +471,21 @@ private:
public:
//Required
- typedef MinLoc reducer_type;
+ typedef MinLoc reducer;
typedef ValLocScalar<scalar_type,index_type> value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- scalar_type init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct InitWrapper;
-
- template<class ValueType >
- struct InitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<scalar_type>::max();
- }
- };
-
- template<class ValueType >
- struct InitWrapper<ValueType,false> {
- static ValueType value() {
- return scalar_type();
- }
- };
+ value_type* value;
public:
- MinLoc(value_type& result_):
- init_value(InitWrapper<scalar_type>::value()),result(&result_) {}
- MinLoc(const result_view_type& result_):
- init_value(InitWrapper<scalar_type>::value()),result(result_) {}
- MinLoc(value_type& result_, const scalar_type& init_value_):
- init_value(init_value_),result(&result_) {}
- MinLoc(const result_view_type& result_, const scalar_type& init_value_):
- init_value(init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ MinLoc(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ MinLoc(const result_view_type& value_): value(value_.data()) {}
//Required
@@ -646,18 +501,24 @@ public:
dest = src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val.val = init_value;
+ val.val = reduction_identity<scalar_type>::min();
+ val.loc = reduction_identity<index_type>::min();
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() {
+ return *value;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
-template<class Scalar, class Index, class Space = HostSpace>
+template<class Scalar, class Index, class Space>
struct MaxLoc {
private:
typedef typename std::remove_cv<Scalar>::type scalar_type;
@@ -665,43 +526,21 @@ private:
public:
//Required
- typedef MaxLoc reducer_type;
+ typedef MaxLoc reducer;
typedef ValLocScalar<scalar_type,index_type> value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- scalar_type init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct InitWrapper;
-
- template<class ValueType >
- struct InitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<scalar_type>::min();
- }
- };
-
- template<class ValueType >
- struct InitWrapper<ValueType,false> {
- static ValueType value() {
- return scalar_type();
- }
- };
+ value_type* value;
public:
- MaxLoc(value_type& result_):
- init_value(InitWrapper<scalar_type>::value()),result(&result_) {}
- MaxLoc(const result_view_type& result_):
- init_value(InitWrapper<scalar_type>::value()),result(result_) {}
- MaxLoc(value_type& result_, const scalar_type& init_value_):
- init_value(init_value_),result(&result_) {}
- MaxLoc(const result_view_type& result_, const scalar_type& init_value_):
- init_value(init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ MaxLoc(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ MaxLoc(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -716,14 +555,20 @@ public:
dest = src;
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val.val = init_value;
+ val.val = reduction_identity<scalar_type>::max();;
+ val.loc = reduction_identity<index_type>::min();
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() {
+ return *value;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
@@ -744,68 +589,28 @@ struct MinMaxScalar {
}
};
-template<class Scalar, class Space = HostSpace>
+template<class Scalar, class Space>
struct MinMax {
private:
typedef typename std::remove_cv<Scalar>::type scalar_type;
public:
//Required
- typedef MinMax reducer_type;
+ typedef MinMax reducer;
typedef MinMaxScalar<scalar_type> value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- scalar_type min_init_value;
- scalar_type max_init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct MinInitWrapper;
-
- template<class ValueType >
- struct MinInitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<scalar_type>::max();
- }
- };
-
- template<class ValueType >
- struct MinInitWrapper<ValueType,false> {
- static ValueType value() {
- return scalar_type();
- }
- };
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct MaxInitWrapper;
-
- template<class ValueType >
- struct MaxInitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<scalar_type>::min();
- }
- };
-
- template<class ValueType >
- struct MaxInitWrapper<ValueType,false> {
- static ValueType value() {
- return scalar_type();
- }
- };
+ value_type* value;
public:
- MinMax(value_type& result_):
- min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(&result_) {}
- MinMax(const result_view_type& result_):
- min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(result_) {}
- MinMax(value_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
- min_init_value(min_init_value_),max_init_value(max_init_value_),result(&result_) {}
- MinMax(const result_view_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
- min_init_value(min_init_value_),max_init_value(max_init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ MinMax(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ MinMax(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -828,15 +633,20 @@ public:
}
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val.min_val = min_init_value;
- val.max_val = max_init_value;
+ val.max_val = reduction_identity<scalar_type>::max();;
+ val.min_val = reduction_identity<scalar_type>::min();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() {
+ return *value;
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
@@ -862,7 +672,7 @@ struct MinMaxLocScalar {
}
};
-template<class Scalar, class Index, class Space = HostSpace>
+template<class Scalar, class Index, class Space>
struct MinMaxLoc {
private:
typedef typename std::remove_cv<Scalar>::type scalar_type;
@@ -870,61 +680,21 @@ private:
public:
//Required
- typedef MinMaxLoc reducer_type;
+ typedef MinMaxLoc reducer;
typedef MinMaxLocScalar<scalar_type,index_type> value_type;
typedef Kokkos::View<value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
- scalar_type min_init_value;
- scalar_type max_init_value;
-
private:
- result_view_type result;
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct MinInitWrapper;
-
- template<class ValueType >
- struct MinInitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<scalar_type>::max();
- }
- };
-
- template<class ValueType >
- struct MinInitWrapper<ValueType,false> {
- static ValueType value() {
- return scalar_type();
- }
- };
-
- template<class ValueType, bool is_arithmetic = std::is_arithmetic<ValueType>::value >
- struct MaxInitWrapper;
-
- template<class ValueType >
- struct MaxInitWrapper<ValueType,true> {
- static ValueType value() {
- return std::numeric_limits<scalar_type>::min();
- }
- };
-
- template<class ValueType >
- struct MaxInitWrapper<ValueType,false> {
- static ValueType value() {
- return scalar_type();
- }
- };
+ value_type* value;
public:
- MinMaxLoc(value_type& result_):
- min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(&result_) {}
- MinMaxLoc(const result_view_type& result_):
- min_init_value(MinInitWrapper<scalar_type>::value()),max_init_value(MaxInitWrapper<scalar_type>::value()),result(result_) {}
- MinMaxLoc(value_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
- min_init_value(min_init_value_),max_init_value(max_init_value_),result(&result_) {}
- MinMaxLoc(const result_view_type& result_, const scalar_type& min_init_value_, const scalar_type& max_init_value_):
- min_init_value(min_init_value_),max_init_value(max_init_value_),result(result_) {}
+ KOKKOS_INLINE_FUNCTION
+ MinMaxLoc(value_type& value_): value(&value_) {}
+
+ KOKKOS_INLINE_FUNCTION
+ MinMaxLoc(const result_view_type& value_): value(value_.data()) {}
//Required
KOKKOS_INLINE_FUNCTION
@@ -951,15 +721,22 @@ public:
}
}
- //Optional
KOKKOS_INLINE_FUNCTION
void init( value_type& val) const {
- val.min_val = min_init_value;
- val.max_val = max_init_value;
+ val.max_val = reduction_identity<scalar_type>::max();;
+ val.min_val = reduction_identity<scalar_type>::min();
+ val.max_loc = reduction_identity<index_type>::min();
+ val.min_loc = reduction_identity<index_type>::min();
}
- result_view_type result_view() const {
- return result;
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() {
+ return *value;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result_view_type(value);
}
};
}
@@ -1125,6 +902,244 @@ namespace Impl {
};
}
+
+//----------------------------------------------------------------------------
+
+#if 0
+
+//----------------------------------------------------------------------------
+
+namespace Impl {
+
+template< class OutType , class InType >
+inline
+typename std::enable_if
+ < std::is_same< OutType , InType >::value , InType const & >::type
+forward_execution_policy( InType const & p ) { return p ; }
+
+template< class OutType , class InType >
+inline
+typename std::enable_if
+ < ! std::is_same< OutType , InType >::value , OutType >::type
+forward_execution_policy( InType const & p ) { return OutType(p); }
+
+
+template< class OutType , class InType >
+inline
+typename std::enable_if
+ < std::is_same< OutType , InType >::value , InType const & >::type
+forward_reducer( InType const & r ) { return r ; }
+
+template< class OutType , class InType >
+inline
+typename std::enable_if< Kokkos::is_view< InType >::value , OutType >::type
+forward_reducer( InType const & v )
+{ return OutType( v.data() ); }
+
+template< class OutType >
+inline
+OutType
+forward_reducer( typename OutType::reference ref )
+{ return OutType( ref ); }
+
+} /* namespace Impl */
+
+//----------------------------------------------------------------------------
+// parallel_reduce with 4 args: label, policy, closure, and reducer
+
+/**\brief Parallel reduce with an explicit Reducer */
+template< class PolicyType , class ClosureType , class ReduceType >
+inline
+typename std::enable_if< Kokkos::is_reducer< ReduceType >::value >::type
+parallel_reduce( std::string const & arg_label
+ , PolicyType && arg_policy
+ , ClosureType && arg_closure
+ , ReduceType && arg_reduce
+ )
+{
+ //------------------------------
+
+ using input_policy_type =
+ typename std::remove_const<
+ typename std::remove_reference< PolicyType >::type >::type ;
+
+ using input_reduce_type =
+ typename std::remove_const<
+ typename std::remove_reference< ReduceType >::type >::type ;
+
+ using Analysis = Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::REDUCE
+ , input_policy_type
+ , ClosureType
+ > ;
+
+ //------------------------------
+ // Policy is either given or an integer value
+ // If an integer value then is a RangePolicy with queried execution space
+
+ enum { is_policy = Kokkos::is_execution_policy< input_policy_type >::value };
+ enum { is_intval = std::is_integral< input_policy_type >::value };
+
+ static_assert( is_policy || is_intval ,
+ "Kokkos::parallel_reduce 2nd argument must be execution policy or integral value" );
+
+ using policy_type = typename std::conditional
+ < is_policy , input_policy_type
+ , Kokkos::RangePolicy< typename Analysis::execution_space >
+ >::type ;
+
+ //------------------------------
+ // ReduceType is either a reducer, view, or value reference
+
+ enum { is_reducer = Kokkos::is_reducer< input_reduce_type >::value };
+ enum { is_view = Kokkos::is_view< input_reduce_type >::value };
+ enum { is_ref = std::is_same< ReduceType
+ , typename Analysis::reference_type
+ >::value };
+
+ static_assert( is_reducer || is_view || is_ref ,
+ "Kokkos::parallel_reduce 4th argument must be reducer, output View, or output variable" );
+
+ // If input_reducer_type is_view or is_ref then need its memory_space.
+ // A View has a memory_space, a reference is in the HostSpace.
+
+ using has_space = typename std::conditional
+ < is_view , input_reduce_type , Kokkos::HostSpace >::type ;
+
+ using memory_space = typename has_space::memory_space ;
+
+ using reduce_type = typename std::conditional
+ < is_reducer , input_reduce_type
+ , typename Analysis::Reducer< memory_space >
+ >::type ;
+
+ //------------------------------
+
+ #if (KOKKOS_ENABLE_PROFILING)
+ uint64_t kpID = 0;
+ if(Kokkos::Profiling::profileLibraryLoaded()) {
+ Kokkos::Profiling::beginParallelReduce(arg_label, 0, &kpID);
+ }
+ #endif
+
+ //------------------------------
+ // Disable tracking while creating the closure:
+
+ Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+
+ Kokkos::Impl::ParallelReduce< ClosureType , policy_type, reduce_type
+ , typename Analysis::execution_space >
+ closure( arg_closure
+ , forward_execution_policy< policy_type >( arg_policy )
+ , forward_reducer< reduce_type >( arg_reduce ) );
+
+ Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+
+ // Enable tracking after creating the closure
+
+ closure.execute();
+
+ //------------------------------
+
+ #if (KOKKOS_ENABLE_PROFILING)
+ if(Kokkos::Profiling::profileLibraryLoaded()) {
+ Kokkos::Profiling::endParallelReduce(kpID);
+ }
+ #endif
+}
+
+//----------------------------------------------------------------------------
+// parallel_reduce with 3 args: policy, closure, and reducer
+
+template< class PolicyType , class ClosureType , class ReduceType >
+inline
+typename std::enable_if
+ < Kokkos::is_execution_policy<
+ typename std::remove_const<
+ typename std::remove_reference< PolicyType >::type >::type
+ >::value
+ ||
+ std::is_integral<
+ typename std::remove_const<
+ typename std::remove_reference< PolicyType >::type >::type
+ >::value
+ >::type ;
+parallel_reduce( PolicyType && arg_policy
+ , ClosureType && arg_closure
+ , ReduceType && arg_reduce
+ )
+{
+ parallel_reduce( typeid(ClosureType).name()
+ , std::forward< PolicyType >( arg_policy )
+ , std::forward< ClosureType >( arg_closure )
+ , std::forward< ReduceType >( arg_reduce ) );
+}
+
+// parallel_reduce with 3 args: label, policy, and closure
+
+template< class PolicyType , class ClosureType >
+inline
+void
+parallel_reduce( std::string const & arg_label
+ , PolicyType && arg_policy
+ , ClosureType && arg_closure
+ )
+{
+ // Deduce a Reducer from the Closure
+
+ using input_policy_type =
+ typename std::remove_const<
+ typename std::remove_reference< PolicyType >::type >::type ;
+
+ using Analysis = Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::REDUCE
+ , input_policy_type
+ , ClosureType
+ > ;
+
+ static_assert( Analysis::has_final_member_function ,
+ "Kokkos::parallel_reduce functor does not have a final member function" );
+
+ parallel_reduce( arg_label
+ , std::forward< PolicyType >( arg_policy )
+ , std::forward< ClosureType >( arg_closure )
+ , typename Analysis::Reducer<>() );
+}
+
+//----------------------------------------------------------------------------
+// parallel_reduce with 2 arguments: policy and closure:
+
+/**\brief Parallel reduce processed by ClosureType::final */
+template< class PolicyType , class ClosureType >
+inline
+parallel_reduce( PolicyType && arg_policy
+ , ClosureType && arg_closure )
+{
+ // Deduce a Reducer from the Closure
+
+ using input_policy_type =
+ typename std::remove_const<
+ typename std::remove_reference< PolicyType >::type >::type ;
+
+ using Analysis = Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::REDUCE
+ , input_policy_type
+ , ClosureType
+ > ;
+
+ static_assert( Analysis::has_final_member_function ,
+ "Kokkos::parallel_reduce functor does not have a final member function" );
+
+ parallel_reduce( typeid(ClosureType).name()
+ , std::forward< PolicyType >( arg_policy )
+ , std::forward< ClosureType >( arg_closure )
+ , typename Analysis::Reducer<>() );
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
/*! \fn void parallel_reduce(label,policy,functor,return_argument)
\brief Perform a parallel reduction.
\param label An optional Label giving the call name. Must be able to construct a std::string from the argument.
@@ -1351,6 +1366,7 @@ void parallel_reduce(const std::string& label,
Impl::ParallelReduceAdaptor<policy_type,FunctorType,result_view_type>::execute(label,policy_type(0,policy),functor,result_view);
}
+} //namespace Kokkos
+#endif // KOKKOS_PARALLEL_REDUCE_HPP
-} //namespace Kokkos
diff --git a/lib/kokkos/core/src/Kokkos_Qthreads.hpp b/lib/kokkos/core/src/Kokkos_Qthreads.hpp
index 0507552c3f95e7fb63527603c7123a19daee2b14..0323d32d872b872ad9f8068b67c38ad2c7d03e41 100644
--- a/lib/kokkos/core/src/Kokkos_Qthreads.hpp
+++ b/lib/kokkos/core/src/Kokkos_Qthreads.hpp
@@ -44,9 +44,10 @@
#ifndef KOKKOS_QTHREADS_HPP
#define KOKKOS_QTHREADS_HPP
-#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS )
-#ifdef KOKKOS_ENABLE_QTHREADS
+#include <Kokkos_Core_fwd.hpp>
// Defines to enable experimental Qthreads functionality.
#define QTHREAD_LOCAL_PRIORITY
@@ -150,6 +151,8 @@ public:
int shepherd_size() const;
int shepherd_worker_size() const;
+
+ static const char* name();
};
} // namespace Kokkos
@@ -194,5 +197,5 @@ struct VerifyExecutionCanAccessMemorySpace
//#include <Qthreads/Kokkos_Qthreads_TaskQueue.hpp> // Uncomment when Tasking working.
#endif // #define KOKKOS_ENABLE_QTHREADS
-
#endif // #define KOKKOS_QTHREADS_HPP
+
diff --git a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
index ff6da6bef4231323cb4b0626d300be26ce902496..c65822c72e76029a2da69fd187419dacb232106c 100644
--- a/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_ScratchSpace.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,9 +44,9 @@
#ifndef KOKKOS_SCRATCHSPACE_HPP
#define KOKKOS_SCRATCHSPACE_HPP
-#include <stdio.h>
+#include <cstdio>
#include <Kokkos_Core_fwd.hpp>
-#include <impl/Kokkos_Tags.hpp>
+#include <Kokkos_Concepts.hpp>
/*--------------------------------------------------------------------------*/
@@ -57,7 +57,7 @@ namespace Kokkos {
*/
template< class ExecSpace >
class ScratchMemorySpace {
- static_assert (Impl::is_execution_space<ExecSpace>::value,"Instantiating ScratchMemorySpace on non-execution-space type.");
+ static_assert (is_execution_space<ExecSpace>::value,"Instantiating ScratchMemorySpace on non-execution-space type.");
public:
// Alignment of memory chunks returned by 'get'
@@ -161,6 +161,3 @@ public:
#endif /* #ifndef KOKKOS_SCRATCHSPACE_HPP */
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
index 72710e81679863bfc3c5e680663cf0feda2b5868..73e8ae303010b6f76ca2465059fe1c86ff843262 100644
--- a/lib/kokkos/core/src/Kokkos_Serial.hpp
+++ b/lib/kokkos/core/src/Kokkos_Serial.hpp
@@ -47,6 +47,9 @@
#ifndef KOKKOS_SERIAL_HPP
#define KOKKOS_SERIAL_HPP
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_SERIAL )
+
#include <cstddef>
#include <iosfwd>
#include <Kokkos_Parallel.hpp>
@@ -63,7 +66,6 @@
#include <KokkosExp_MDRangePolicy.hpp>
-#if defined( KOKKOS_ENABLE_SERIAL )
namespace Kokkos {
@@ -163,6 +165,7 @@ public:
KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { return thread_pool_rank(); }
inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+ static const char* name();
//--------------------------------------------------------------------------
};
@@ -515,7 +518,7 @@ public:
: m_functor( arg_functor )
, m_policy( arg_policy )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().data() )
+ , m_result_ptr( reducer.view().data() )
{
/*static_assert( std::is_same< typename ViewType::memory_space
, Kokkos::HostSpace >::value
@@ -798,7 +801,7 @@ public:
: m_functor( arg_functor )
, m_league( arg_policy.league_size() )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().data() )
+ , m_result_ptr( reducer.view().data() )
, m_shared( arg_policy.scratch_size(0) +
arg_policy.scratch_size(1) +
FunctorTeamShmemSize< FunctorType >::value( arg_functor , 1 ) )
@@ -821,5 +824,3 @@ public:
#endif // defined( KOKKOS_ENABLE_SERIAL )
#endif /* #define KOKKOS_SERIAL_HPP */
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
index e25039d236d68544cecf3dc968f853179e94a52d..7edda7aa754ff89d0099ae6c386b4350bc5e57f3 100644
--- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
+++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
@@ -46,25 +46,10 @@
//----------------------------------------------------------------------------
-#include <Kokkos_Core_fwd.hpp>
-
-// If compiling with CUDA then must be using CUDA 8 or better
-// and use relocateable device code to enable the task policy.
-// nvcc relocatable device code option: --relocatable-device-code=true
-
-#if ( defined( KOKKOS_ENABLE_CUDA ) )
- #if ( 8000 <= CUDA_VERSION ) && \
- defined( KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE )
-
- #define KOKKOS_ENABLE_TASKDAG
-
- #endif
-#else
- #define KOKKOS_ENABLE_TASKDAG
-#endif
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_TASKDAG )
+#include <Kokkos_Core_fwd.hpp>
//----------------------------------------------------------------------------
#include <Kokkos_MemoryPool.hpp>
@@ -371,7 +356,7 @@ struct TaskPolicyData
TaskPolicyData & operator = ( TaskPolicyData const & ) = default ;
KOKKOS_INLINE_FUNCTION
- TaskPolicyData( DepFutureType && arg_future
+ TaskPolicyData( DepFutureType const & arg_future
, Kokkos::TaskPriority const & arg_priority )
: m_scheduler( 0 )
, m_dependence( arg_future )
@@ -385,6 +370,15 @@ struct TaskPolicyData
, m_dependence()
, m_priority( static_cast<int>( arg_priority ) )
{}
+
+ KOKKOS_INLINE_FUNCTION
+ TaskPolicyData( scheduler_type const & arg_scheduler
+ , DepFutureType const & arg_future
+ , Kokkos::TaskPriority const & arg_priority )
+ : m_scheduler( & arg_scheduler )
+ , m_dependence( arg_future )
+ , m_priority( static_cast<int>( arg_priority ) )
+ {}
};
} // namespace Impl
@@ -413,6 +407,7 @@ public:
using execution_space = ExecSpace ;
using memory_space = typename queue_type::memory_space ;
+ using memory_pool = typename queue_type::memory_pool ;
using member_type =
typename Kokkos::Impl::TaskQueueSpecialization< ExecSpace >::member_type ;
@@ -431,9 +426,7 @@ public:
KOKKOS_INLINE_FUNCTION
TaskScheduler & operator = ( TaskScheduler const & rhs ) = default ;
- TaskScheduler( memory_space const & arg_memory_space
- , unsigned const arg_memory_pool_capacity
- , unsigned const arg_memory_pool_log2_superblock = 12 )
+ TaskScheduler( memory_pool const & arg_memory_pool )
: m_track()
, m_queue(0)
{
@@ -442,21 +435,37 @@ public:
record_type ;
record_type * record =
- record_type::allocate( arg_memory_space
+ record_type::allocate( memory_space()
, "TaskQueue"
, sizeof(queue_type)
);
- m_queue = new( record->data() )
- queue_type( arg_memory_space
- , arg_memory_pool_capacity
- , arg_memory_pool_log2_superblock );
+ m_queue = new( record->data() ) queue_type( arg_memory_pool );
record->m_destroy.m_queue = m_queue ;
m_track.assign_allocated_record_to_uninitialized( record );
}
+ TaskScheduler( memory_space const & arg_memory_space
+ , size_t const mempool_capacity
+ , unsigned const mempool_min_block_size // = 1u << 6
+ , unsigned const mempool_max_block_size // = 1u << 10
+ , unsigned const mempool_superblock_size // = 1u << 12
+ )
+ : TaskScheduler( memory_pool( arg_memory_space
+ , mempool_capacity
+ , mempool_min_block_size
+ , mempool_max_block_size
+ , mempool_superblock_size ) )
+ {}
+
+ //----------------------------------------
+
+ KOKKOS_INLINE_FUNCTION
+ memory_pool * memory() const noexcept
+ { return m_queue ? m_queue->m_memory : (memory_pool*) 0 ; }
+
//----------------------------------------
/**\brief Allocation size for a spawned task */
template< typename FunctorType >
@@ -502,7 +511,12 @@ public:
: (queue_type*) 0 );
if ( 0 == queue ) {
- Kokkos::abort("Kokkos spawn given null Future" );
+ Kokkos::abort("Kokkos spawn requires scheduler or non-null Future");
+ }
+
+ if ( arg_policy.m_dependence.m_task != 0 &&
+ arg_policy.m_dependence.m_task->m_queue != queue ) {
+ Kokkos::abort("Kokkos spawn given incompatible scheduler and Future");
}
//----------------------------------------
@@ -641,7 +655,7 @@ public:
KOKKOS_INLINE_FUNCTION
int allocation_capacity() const noexcept
- { return m_queue->m_memory.get_mem_size(); }
+ { return m_queue->m_memory.capacity(); }
KOKKOS_INLINE_FUNCTION
int allocated_task_count() const noexcept
@@ -696,6 +710,22 @@ TaskTeam( T const & arg
>( arg , arg_priority );
}
+template< typename E , typename F >
+Kokkos::Impl::
+ TaskPolicyData< Kokkos::Impl::TaskBase<void,void,void>::TaskTeam , F >
+KOKKOS_INLINE_FUNCTION
+TaskTeam( TaskScheduler<E> const & arg_scheduler
+ , F const & arg_future
+ , typename std::enable_if< Kokkos::is_future<F>::value ,
+ TaskPriority >::type const & arg_priority = TaskPriority::Regular
+ )
+{
+ return
+ Kokkos::Impl::TaskPolicyData
+ < Kokkos::Impl::TaskBase<void,void,void>::TaskTeam , F >
+ ( arg_scheduler , arg_future , arg_priority );
+}
+
// Construct a TaskSingle execution policy
template< typename T >
@@ -721,6 +751,22 @@ TaskSingle( T const & arg
>( arg , arg_priority );
}
+template< typename E , typename F >
+Kokkos::Impl::
+ TaskPolicyData< Kokkos::Impl::TaskBase<void,void,void>::TaskSingle , F >
+KOKKOS_INLINE_FUNCTION
+TaskSingle( TaskScheduler<E> const & arg_scheduler
+ , F const & arg_future
+ , typename std::enable_if< Kokkos::is_future<F>::value ,
+ TaskPriority >::type const & arg_priority = TaskPriority::Regular
+ )
+{
+ return
+ Kokkos::Impl::TaskPolicyData
+ < Kokkos::Impl::TaskBase<void,void,void>::TaskSingle , F >
+ ( arg_scheduler , arg_future , arg_priority );
+}
+
//----------------------------------------------------------------------------
/**\brief A host control thread spawns a task with options
@@ -849,3 +895,4 @@ void wait( TaskScheduler< ExecSpace > const & scheduler )
#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
#endif /* #ifndef KOKKOS_TASKSCHEDULER_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp
index 8aa968d0535f1f6c32ac170a73d2ec60d018d824..d4069a1f597105af11679d3bcffec3992b57ebad 100644
--- a/lib/kokkos/core/src/Kokkos_Threads.hpp
+++ b/lib/kokkos/core/src/Kokkos_Threads.hpp
@@ -44,9 +44,10 @@
#ifndef KOKKOS_THREADS_HPP
#define KOKKOS_THREADS_HPP
-#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#include <Kokkos_Core_fwd.hpp>
#include <cstddef>
#include <iosfwd>
@@ -178,6 +179,7 @@ public:
inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
KOKKOS_INLINE_FUNCTION static unsigned hardware_thread_id() { return thread_pool_rank(); }
+ static const char* name();
//@}
//----------------------------------------
};
@@ -190,7 +192,7 @@ namespace Kokkos {
namespace Impl {
template<>
-struct MemorySpaceAccess
+struct MemorySpaceAccess
< Kokkos::Threads::memory_space
, Kokkos::Threads::scratch_memory_space
>
@@ -227,6 +229,6 @@ struct VerifyExecutionCanAccessMemorySpace
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) */
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
#endif /* #define KOKKOS_THREADS_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_Timer.hpp b/lib/kokkos/core/src/Kokkos_Timer.hpp
index 5fd4752cd9f7bee0cbbecd9c97acfdd1e65c75cd..ec71386cbbfa24e0906210bc7c62dad94210e804 100644
--- a/lib/kokkos/core/src/Kokkos_Timer.hpp
+++ b/lib/kokkos/core/src/Kokkos_Timer.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_TIMER_HPP
#define KOKKOS_TIMER_HPP
-#include <stddef.h>
+#include <cstddef>
#ifdef _MSC_VER
#undef KOKKOS_ENABLE_LIBRT
@@ -110,3 +110,4 @@ public:
} // namespace Kokkos
#endif /* #ifndef KOKKOS_TIMER_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_Vectorization.hpp b/lib/kokkos/core/src/Kokkos_Vectorization.hpp
index 9d7df2de5ec5c475e8054c63c1c14fd5292f0eea..00526cb398b7e4fdfe603392a5da43ba0d447e46 100644
--- a/lib/kokkos/core/src/Kokkos_Vectorization.hpp
+++ b/lib/kokkos/core/src/Kokkos_Vectorization.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -51,3 +51,4 @@
#endif
#endif
+
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
index 6575824d3d0d5c82912afd9ae7c19f9081b306b8..3312aa6a9677aeca5417856b4113b11337eb35cb 100644
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -625,7 +625,7 @@ private:
#define KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( ARG ) \
View::template verify_space< Kokkos::Impl::ActiveExecutionMemorySpace >::check(); \
- Kokkos::Impl::view_verify_operator_bounds ARG ;
+ Kokkos::Impl::view_verify_operator_bounds< typename traits::memory_space > ARG ;
#else
@@ -646,12 +646,7 @@ public:
), reference_type >::type
operator()( Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,args...) )
return m_map.reference();
}
@@ -669,12 +664,7 @@ public:
operator()( const I0 & i0
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,args...) )
return m_map.reference(i0);
}
@@ -690,13 +680,7 @@ public:
operator()( const I0 & i0
, Args ... args ) const
{
-
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,args...) )
return m_map.m_handle[ i0 ];
}
@@ -712,12 +696,7 @@ public:
operator()( const I0 & i0
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,args...) )
return m_map.m_handle[ m_map.m_offset.m_stride.S0 * i0 ];
}
@@ -733,12 +712,7 @@ public:
), reference_type >::type
operator[]( const I0 & i0 ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0) )
return m_map.reference(i0);
}
@@ -752,12 +726,7 @@ public:
), reference_type >::type
operator[]( const I0 & i0 ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0) )
return m_map.m_handle[ i0 ];
}
@@ -771,12 +740,7 @@ public:
), reference_type >::type
operator[]( const I0 & i0 ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0) )
return m_map.m_handle[ m_map.m_offset.m_stride.S0 * i0 ];
}
@@ -794,12 +758,7 @@ public:
operator()( const I0 & i0 , const I1 & i1
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
return m_map.reference(i0,i1);
}
@@ -815,12 +774,7 @@ public:
operator()( const I0 & i0 , const I1 & i1
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
return m_map.m_handle[ i0 + m_map.m_offset.m_dim.N0 * i1 ];
}
@@ -836,12 +790,7 @@ public:
operator()( const I0 & i0 , const I1 & i1
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
return m_map.m_handle[ i0 + m_map.m_offset.m_stride * i1 ];
}
@@ -857,12 +806,7 @@ public:
operator()( const I0 & i0 , const I1 & i1
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
return m_map.m_handle[ i1 + m_map.m_offset.m_dim.N1 * i0 ];
}
@@ -878,12 +822,7 @@ public:
operator()( const I0 & i0 , const I1 & i1
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
return m_map.m_handle[ i1 + m_map.m_offset.m_stride * i0 ];
}
@@ -899,12 +838,7 @@ public:
operator()( const I0 & i0 , const I1 & i1
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,args...) )
return m_map.m_handle[ i0 * m_map.m_offset.m_stride.S0 +
i1 * m_map.m_offset.m_stride.S1 ];
}
@@ -923,12 +857,7 @@ public:
operator()( const I0 & i0 , const I1 & i1 , const I2 & i2
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,args...) )
return m_map.m_handle[ m_map.m_offset(i0,i1,i2) ];
}
@@ -943,12 +872,7 @@ public:
operator()( const I0 & i0 , const I1 & i1 , const I2 & i2
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,args...) )
return m_map.reference(i0,i1,i2);
}
@@ -966,12 +890,7 @@ public:
operator()( const I0 & i0 , const I1 & i1 , const I2 & i2 , const I3 & i3
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,args...) )
return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3) ];
}
@@ -986,12 +905,7 @@ public:
operator()( const I0 & i0 , const I1 & i1 , const I2 & i2 , const I3 & i3
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,args...) )
return m_map.reference(i0,i1,i2,i3);
}
@@ -1011,12 +925,7 @@ public:
, const I4 & i4
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,args...) )
return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4) ];
}
@@ -1033,12 +942,7 @@ public:
, const I4 & i4
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,args...) )
return m_map.reference(i0,i1,i2,i3,i4);
}
@@ -1058,12 +962,7 @@ public:
, const I4 & i4 , const I5 & i5
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,args...) )
return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4,i5) ];
}
@@ -1080,12 +979,7 @@ public:
, const I4 & i4 , const I5 & i5
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,args...) )
return m_map.reference(i0,i1,i2,i3,i4,i5);
}
@@ -1105,12 +999,7 @@ public:
, const I4 & i4 , const I5 & i5 , const I6 & i6
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4,i5,i6) ];
}
@@ -1127,12 +1016,7 @@ public:
, const I4 & i4 , const I5 & i5 , const I6 & i6
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,args...) )
return m_map.reference(i0,i1,i2,i3,i4,i5,i6);
}
@@ -1152,12 +1036,7 @@ public:
, const I4 & i4 , const I5 & i5 , const I6 & i6 , const I7 & i7
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
return m_map.m_handle[ m_map.m_offset(i0,i1,i2,i3,i4,i5,i6,i7) ];
}
@@ -1174,12 +1053,7 @@ public:
, const I4 & i4 , const I5 & i5 , const I6 & i6 , const I7 & i7
, Args ... args ) const
{
- #ifndef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (NULL,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
- #else
- KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track.template get_label<typename traits::memory_space>().c_str(),m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
- #endif
-
+ KOKKOS_IMPL_VIEW_OPERATOR_VERIFY( (m_track,m_map,i0,i1,i2,i3,i4,i5,i6,i7,args...) )
return m_map.reference(i0,i1,i2,i3,i4,i5,i6,i7);
}
diff --git a/lib/kokkos/core/src/Makefile b/lib/kokkos/core/src/Makefile
index 0668f89c86e040e5dd1017fc3c3f0a233e9affa3..8fb13b89549b52ef790c6c1488321e9df18d3b41 100644
--- a/lib/kokkos/core/src/Makefile
+++ b/lib/kokkos/core/src/Makefile
@@ -9,14 +9,14 @@ default: messages build-lib
echo "End Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
- CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+ CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
else
CXX = g++
endif
CXXFLAGS = -O3
LINK ?= $(CXX)
-LDFLAGS ?=
+LDFLAGS ?=
include $(KOKKOS_PATH)/Makefile.kokkos
@@ -66,7 +66,7 @@ else
KOKKOS_DEBUG_CMAKE = ON
endif
-messages:
+messages:
echo "Start Build"
build-makefile-kokkos:
@@ -80,13 +80,13 @@ build-makefile-kokkos:
echo "KOKKOS_CXX_STANDARD = $(KOKKOS_CXX_STANDARD)" >> Makefile.kokkos
echo "KOKKOS_OPTIONS = $(KOKKOS_OPTIONS)" >> Makefile.kokkos
echo "KOKKOS_CUDA_OPTIONS = $(KOKKOS_CUDA_OPTIONS)" >> Makefile.kokkos
- echo "CXX ?= $(CXX)" >> Makefile.kokkos
+ echo "CXX ?= $(CXX)" >> Makefile.kokkos
echo "NVCC_WRAPPER ?= $(PREFIX)/bin/nvcc_wrapper" >> Makefile.kokkos
- echo "" >> Makefile.kokkos
+ echo "" >> Makefile.kokkos
echo "#Source and Header files of Kokkos relative to KOKKOS_PATH" >> Makefile.kokkos
echo "KOKKOS_HEADERS = $(KOKKOS_HEADERS)" >> Makefile.kokkos
echo "KOKKOS_SRC = $(KOKKOS_SRC)" >> Makefile.kokkos
- echo "" >> Makefile.kokkos
+ echo "" >> Makefile.kokkos
echo "#Variables used in application Makefiles" >> Makefile.kokkos
echo "KOKKOS_CPP_DEPENDS = $(KOKKOS_CPP_DEPENDS)" >> Makefile.kokkos
echo "KOKKOS_CXXFLAGS = $(KOKKOS_CXXFLAGS)" >> Makefile.kokkos
@@ -133,11 +133,11 @@ build-cmake-kokkos:
echo "else()" >> kokkos.cmake
echo ' set(NVCC_WRAPPER $$ENV{NVCC_WRAPPER} CACHE FILEPATH "Path to command nvcc_wrapper")' >> kokkos.cmake
echo "endif()" >> kokkos.cmake
- echo "" >> kokkos.cmake
+ echo "" >> kokkos.cmake
echo "#Source and Header files of Kokkos relative to KOKKOS_PATH" >> kokkos.cmake
echo "set(KOKKOS_HEADERS \"$(KOKKOS_HEADERS)\" CACHE STRING \"Kokkos headers list\")" >> kokkos.cmake
echo "set(KOKKOS_SRC \"$(KOKKOS_SRC)\" CACHE STRING \"Kokkos source list\")" >> kokkos.cmake
- echo "" >> kokkos.cmake
+ echo "" >> kokkos.cmake
echo "#Variables used in application Makefiles" >> kokkos.cmake
echo "set(KOKKOS_CPP_DEPENDS \"$(KOKKOS_CPP_DEPENDS)\" CACHE STRING \"\")" >> kokkos.cmake
echo "set(KOKKOS_CXXFLAGS \"$(KOKKOS_CXXFLAGS)\" CACHE STRING \"\")" >> kokkos.cmake
@@ -164,7 +164,7 @@ build-cmake-kokkos:
build-lib: build-makefile-kokkos build-cmake-kokkos $(KOKKOS_LINK_DEPENDS)
-mkdir:
+mkdir:
mkdir -p $(PREFIX)
mkdir -p $(PREFIX)/bin
mkdir -p $(PREFIX)/include
@@ -187,7 +187,7 @@ copy-openmp: mkdir
mkdir -p $(PREFIX)/include/OpenMP
cp $(COPY_FLAG) $(KOKKOS_HEADERS_OPENMP) $(PREFIX)/include/OpenMP
-install: mkdir $(CONDITIONAL_COPIES) build-lib
+install: mkdir $(CONDITIONAL_COPIES) build-lib
cp $(COPY_FLAG) $(NVCC_WRAPPER) $(PREFIX)/bin
cp $(COPY_FLAG) $(KOKKOS_HEADERS_INCLUDE) $(PREFIX)/include
cp $(COPY_FLAG) $(KOKKOS_HEADERS_INCLUDE_IMPL) $(PREFIX)/include/impl
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
similarity index 87%
rename from lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
rename to lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
index 2d50c6e54886087deea707d0dbb155566ed51428..4e0ea93920cee66f3fde2f7f1d0f7351a0a67650 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
@@ -41,7 +41,10 @@
//@HEADER
*/
-#include <stdio.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
+#include <cstdio>
#include <limits>
#include <iostream>
#include <vector>
@@ -51,7 +54,6 @@
#include <impl/Kokkos_CPUDiscovery.hpp>
#include <impl/Kokkos_Profiling_Interface.hpp>
-#ifdef KOKKOS_ENABLE_OPENMP
namespace Kokkos {
namespace Impl {
@@ -82,13 +84,13 @@ bool s_using_hwloc = false;
namespace Kokkos {
namespace Impl {
-int OpenMPexec::m_map_rank[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
+int OpenMPExec::m_map_rank[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
-int OpenMPexec::m_pool_topo[ 4 ] = { 0 };
+int OpenMPExec::m_pool_topo[ 4 ] = { 0 };
-HostThreadTeamData * OpenMPexec::m_pool[ OpenMPexec::MAX_THREAD_COUNT ] = { 0 };
+HostThreadTeamData * OpenMPExec::m_pool[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
-void OpenMPexec::verify_is_process( const char * const label )
+void OpenMPExec::verify_is_process( const char * const label )
{
if ( omp_in_parallel() ) {
std::string msg( label );
@@ -97,7 +99,7 @@ void OpenMPexec::verify_is_process( const char * const label )
}
}
-void OpenMPexec::verify_initialized( const char * const label )
+void OpenMPExec::verify_initialized( const char * const label )
{
if ( 0 == m_pool[0] ) {
std::string msg( label );
@@ -122,7 +124,7 @@ void OpenMPexec::verify_initialized( const char * const label )
namespace Kokkos {
namespace Impl {
-void OpenMPexec::clear_thread_data()
+void OpenMPExec::clear_thread_data()
{
const size_t member_bytes =
sizeof(int64_t) *
@@ -149,7 +151,7 @@ void OpenMPexec::clear_thread_data()
/* END #pragma omp parallel */
}
-void OpenMPexec::resize_thread_data( size_t pool_reduce_bytes
+void OpenMPExec::resize_thread_data( size_t pool_reduce_bytes
, size_t team_reduce_bytes
, size_t team_shared_bytes
, size_t thread_local_bytes )
@@ -231,7 +233,7 @@ namespace Kokkos {
//----------------------------------------------------------------------------
int OpenMP::is_initialized()
-{ return 0 != Impl::OpenMPexec::m_pool[0]; }
+{ return 0 != Impl::OpenMPExec::m_pool[0]; }
void OpenMP::initialize( unsigned thread_count ,
unsigned use_numa_count ,
@@ -257,7 +259,7 @@ void OpenMP::initialize( unsigned thread_count ,
static int omp_max_threads = nthreads;
- const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
+ const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
bool thread_spawn_failed = false ;
@@ -270,7 +272,7 @@ void OpenMP::initialize( unsigned thread_count ,
( 1 < Kokkos::hwloc::get_available_numa_count() ) ||
( 1 < Kokkos::hwloc::get_available_threads_per_core() ) );
- std::pair<unsigned,unsigned> threads_coord[ Impl::OpenMPexec::MAX_THREAD_COUNT ];
+ std::pair<unsigned,unsigned> threads_coord[ Impl::OpenMPExec::MAX_THREAD_COUNT ];
// If hwloc available then use it's maximum value.
@@ -316,16 +318,16 @@ void OpenMP::initialize( unsigned thread_count ,
? Kokkos::hwloc::bind_this_thread( thread_count , threads_coord )
: omp_rank ;
- Impl::OpenMPexec::m_map_rank[ omp_rank ] = thread_r ;
+ Impl::OpenMPExec::m_map_rank[ omp_rank ] = thread_r ;
}
/* END #pragma omp critical */
}
/* END #pragma omp parallel */
if ( ! thread_spawn_failed ) {
- Impl::OpenMPexec::m_pool_topo[0] = thread_count ;
- Impl::OpenMPexec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
- Impl::OpenMPexec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
+ Impl::OpenMPExec::m_pool_topo[0] = thread_count ;
+ Impl::OpenMPExec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
+ Impl::OpenMPExec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
// New, unified host thread team data:
{
@@ -334,7 +336,7 @@ void OpenMP::initialize( unsigned thread_count ,
size_t team_shared_bytes = 1024 * thread_count ;
size_t thread_local_bytes = 1024 ;
- Impl::OpenMPexec::resize_thread_data( pool_reduce_bytes
+ Impl::OpenMPExec::resize_thread_data( pool_reduce_bytes
, team_reduce_bytes
, team_shared_bytes
, thread_local_bytes
@@ -371,15 +373,15 @@ void OpenMP::initialize( unsigned thread_count ,
void OpenMP::finalize()
{
- Impl::OpenMPexec::verify_initialized( "OpenMP::finalize" );
- Impl::OpenMPexec::verify_is_process( "OpenMP::finalize" );
+ Impl::OpenMPExec::verify_initialized( "OpenMP::finalize" );
+ Impl::OpenMPExec::verify_is_process( "OpenMP::finalize" );
// New, unified host thread team data:
- Impl::OpenMPexec::clear_thread_data();
+ Impl::OpenMPExec::clear_thread_data();
- Impl::OpenMPexec::m_pool_topo[0] = 0 ;
- Impl::OpenMPexec::m_pool_topo[1] = 0 ;
- Impl::OpenMPexec::m_pool_topo[2] = 0 ;
+ Impl::OpenMPExec::m_pool_topo[0] = 0 ;
+ Impl::OpenMPExec::m_pool_topo[1] = 0 ;
+ Impl::OpenMPExec::m_pool_topo[2] = 0 ;
omp_set_num_threads(1);
@@ -396,7 +398,7 @@ void OpenMP::finalize()
void OpenMP::print_configuration( std::ostream & s , const bool detail )
{
- Impl::OpenMPexec::verify_is_process( "OpenMP::print_configuration" );
+ Impl::OpenMPExec::verify_is_process( "OpenMP::print_configuration" );
s << "Kokkos::OpenMP" ;
@@ -414,12 +416,12 @@ void OpenMP::print_configuration( std::ostream & s , const bool detail )
;
#endif
- const bool is_initialized = 0 != Impl::OpenMPexec::m_pool[0] ;
+ const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
if ( is_initialized ) {
- const int numa_count = Kokkos::Impl::OpenMPexec::m_pool_topo[0] / Kokkos::Impl::OpenMPexec::m_pool_topo[1] ;
- const int core_per_numa = Kokkos::Impl::OpenMPexec::m_pool_topo[1] / Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
- const int thread_per_core = Kokkos::Impl::OpenMPexec::m_pool_topo[2] ;
+ const int numa_count = Kokkos::Impl::OpenMPExec::m_pool_topo[0] / Kokkos::Impl::OpenMPExec::m_pool_topo[1] ;
+ const int core_per_numa = Kokkos::Impl::OpenMPExec::m_pool_topo[1] / Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
+ const int thread_per_core = Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
s << " thread_pool_topology[ " << numa_count
<< " x " << core_per_numa
@@ -428,7 +430,7 @@ void OpenMP::print_configuration( std::ostream & s , const bool detail )
<< std::endl ;
if ( detail ) {
- std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPexec::m_pool_topo[0] );
+ std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPExec::m_pool_topo[0] );
#pragma omp parallel
{
@@ -442,7 +444,7 @@ void OpenMP::print_configuration( std::ostream & s , const bool detail )
for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
s << " thread omp_rank[" << i << "]"
- << " kokkos_rank[" << Impl::OpenMPexec::m_map_rank[ i ] << "]"
+ << " kokkos_rank[" << Impl::OpenMPExec::m_map_rank[ i ] << "]"
<< " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
<< std::endl ;
}
@@ -457,6 +459,11 @@ int OpenMP::concurrency() {
return thread_pool_size(0);
}
+const char* OpenMP::name() { return "OpenMP"; }
+
} // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_OPENMP_EXEC_PREVENT_LINK_ERROR() {}
#endif //KOKKOS_ENABLE_OPENMP
+
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
similarity index 97%
rename from lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
rename to lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
index 39ace3131927d8071c50fc44dedb046bf598f0de..75b7f5da4a4bf8f2dfa2aeb0b5726a543b17823f 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMPexec.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
@@ -44,6 +44,9 @@
#ifndef KOKKOS_OPENMPEXEC_HPP
#define KOKKOS_OPENMPEXEC_HPP
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
#include <Kokkos_OpenMP.hpp>
#include <impl/Kokkos_Traits.hpp>
@@ -66,7 +69,7 @@ namespace Impl {
//----------------------------------------------------------------------------
/** \brief Data for OpenMP thread execution */
-class OpenMPexec {
+class OpenMPExec {
public:
friend class Kokkos::OpenMP ;
@@ -324,17 +327,21 @@ public:
namespace Kokkos {
+inline
+bool OpenMP::in_parallel()
+{ return omp_in_parallel(); }
+
inline
int OpenMP::thread_pool_size( int depth )
{
- return Impl::OpenMPexec::pool_size(depth);
+ return Impl::OpenMPExec::pool_size(depth);
}
KOKKOS_INLINE_FUNCTION
int OpenMP::thread_pool_rank()
{
#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
- return Impl::OpenMPexec::m_map_rank[ omp_get_thread_num() ];
+ return Impl::OpenMPExec::m_map_rank[ omp_get_thread_num() ];
#else
return -1 ;
#endif
@@ -342,4 +349,6 @@ int OpenMP::thread_pool_rank()
} // namespace Kokkos
+#endif
#endif /* #ifndef KOKKOS_OPENMPEXEC_HPP */
+
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
index ecacffb77331c9d14134dc2dcc9a8eafabbc175f..c47e0fc654f78d7b9e3f46c9b2aa14bdc81e1fa3 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,9 +44,12 @@
#ifndef KOKKOS_OPENMP_PARALLEL_HPP
#define KOKKOS_OPENMP_PARALLEL_HPP
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_OPENMP )
+
#include <omp.h>
#include <iostream>
-#include <OpenMP/Kokkos_OpenMPexec.hpp>
+#include <OpenMP/Kokkos_OpenMP_Exec.hpp>
#include <impl/Kokkos_FunctorAdapter.hpp>
//----------------------------------------------------------------------------
@@ -58,7 +61,7 @@ namespace Impl {
template< class FunctorType , class ... Traits >
class ParallelFor< FunctorType
, Kokkos::RangePolicy< Traits ... >
- , Kokkos::OpenMP
+ , Kokkos::OpenMP
>
{
private:
@@ -77,7 +80,7 @@ private:
exec_range( const FunctorType & functor
, const Member ibeg , const Member iend )
{
- #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+ #ifdef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
#pragma ivdep
#endif
@@ -94,7 +97,7 @@ private:
, const Member ibeg , const Member iend )
{
const TagType t{} ;
- #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+ #ifdef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
#pragma ivdep
#endif
@@ -111,12 +114,12 @@ public:
enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
, Kokkos::Dynamic >::value };
- OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
- OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+ OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
+ OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
#pragma omp parallel
{
- HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+ HostThreadTeamData & data = *OpenMPExec::get_thread_data();
data.set_work_partition( m_policy.end() - m_policy.begin()
, m_policy.chunk_size() );
@@ -200,11 +203,6 @@ private:
, const Member ibeg , const Member iend
, reference_type update )
{
- #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
- #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
- #pragma ivdep
- #endif
- #endif
for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
functor( iwork , update );
}
@@ -218,11 +216,6 @@ private:
, reference_type update )
{
const TagType t{} ;
- #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
- #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
- #pragma ivdep
- #endif
- #endif
for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
functor( t , iwork , update );
}
@@ -235,13 +228,13 @@ public:
enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
, Kokkos::Dynamic >::value };
- OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
- OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+ OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
+ OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
const size_t pool_reduce_bytes =
Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
- OpenMPexec::resize_thread_data( pool_reduce_bytes
+ OpenMPExec::resize_thread_data( pool_reduce_bytes
, 0 // team_reduce_bytes
, 0 // team_shared_bytes
, 0 // thread_local_bytes
@@ -249,7 +242,7 @@ public:
#pragma omp parallel
{
- HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+ HostThreadTeamData & data = *OpenMPExec::get_thread_data();
data.set_work_partition( m_policy.end() - m_policy.begin()
, m_policy.chunk_size() );
@@ -282,12 +275,12 @@ public:
// Reduction:
- const pointer_type ptr = pointer_type( OpenMPexec::get_thread_data(0)->pool_reduce_local() );
+ const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
- for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
+ for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
, ptr
- , OpenMPexec::get_thread_data(i)->pool_reduce_local() );
+ , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
}
Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
@@ -305,7 +298,7 @@ public:
inline
ParallelReduce( const FunctorType & arg_functor
, Policy arg_policy
- , const ViewType & arg_result_view
+ , const ViewType & arg_view
, typename std::enable_if<
Kokkos::is_view< ViewType >::value &&
!Kokkos::is_reducer_type<ReducerType>::value
@@ -313,7 +306,7 @@ public:
: m_functor( arg_functor )
, m_policy( arg_policy )
, m_reducer( InvalidType() )
- , m_result_ptr( arg_result_view.data() )
+ , m_result_ptr( arg_view.data() )
{
/*static_assert( std::is_same< typename ViewType::memory_space
, Kokkos::HostSpace >::value
@@ -327,7 +320,7 @@ public:
: m_functor( arg_functor )
, m_policy( arg_policy )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().data() )
+ , m_result_ptr( reducer.view().data() )
{
/*static_assert( std::is_same< typename ViewType::memory_space
, Kokkos::HostSpace >::value
@@ -378,11 +371,6 @@ private:
, const Member ibeg , const Member iend
, reference_type update , const bool final )
{
- #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
- #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
- #pragma ivdep
- #endif
- #endif
for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
functor( iwork , update , final );
}
@@ -396,11 +384,6 @@ private:
, reference_type update , const bool final )
{
const TagType t{} ;
- #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
- #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
- #pragma ivdep
- #endif
- #endif
for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
functor( t , iwork , update , final );
}
@@ -411,13 +394,13 @@ public:
inline
void execute() const
{
- OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_scan");
- OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_scan");
+ OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_scan");
+ OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_scan");
const int value_count = Analysis::value_count( m_functor );
const size_t pool_reduce_bytes = 2 * Analysis::value_size( m_functor );
- OpenMPexec::resize_thread_data( pool_reduce_bytes
+ OpenMPExec::resize_thread_data( pool_reduce_bytes
, 0 // team_reduce_bytes
, 0 // team_shared_bytes
, 0 // thread_local_bytes
@@ -425,7 +408,7 @@ public:
#pragma omp parallel
{
- HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+ HostThreadTeamData & data = *OpenMPExec::get_thread_data();
const WorkRange range( m_policy, data.pool_rank(), data.pool_size() );
@@ -565,22 +548,22 @@ public:
{
enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
- OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_for");
- OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_for");
+ OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
+ OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
const size_t pool_reduce_size = 0 ; // Never shrinks
const size_t team_reduce_size = TEAM_REDUCE_SIZE * m_policy.team_size();
const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
const size_t thread_local_size = 0 ; // Never shrinks
- OpenMPexec::resize_thread_data( pool_reduce_size
+ OpenMPExec::resize_thread_data( pool_reduce_size
, team_reduce_size
, team_shared_size
, thread_local_size );
#pragma omp parallel
{
- HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+ HostThreadTeamData & data = *OpenMPExec::get_thread_data();
const int active = data.organize_team( m_policy.team_size() );
@@ -723,8 +706,8 @@ public:
{
enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
- OpenMPexec::verify_is_process("Kokkos::OpenMP parallel_reduce");
- OpenMPexec::verify_initialized("Kokkos::OpenMP parallel_reduce");
+ OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
+ OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
const size_t pool_reduce_size =
Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
@@ -733,14 +716,14 @@ public:
const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
const size_t thread_local_size = 0 ; // Never shrinks
- OpenMPexec::resize_thread_data( pool_reduce_size
+ OpenMPExec::resize_thread_data( pool_reduce_size
, team_reduce_size
, team_shared_size
, thread_local_size );
#pragma omp parallel
{
- HostThreadTeamData & data = *OpenMPexec::get_thread_data();
+ HostThreadTeamData & data = *OpenMPExec::get_thread_data();
const int active = data.organize_team( m_policy.team_size() );
@@ -785,12 +768,12 @@ public:
// Reduction:
- const pointer_type ptr = pointer_type( OpenMPexec::get_thread_data(0)->pool_reduce_local() );
+ const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
- for ( int i = 1 ; i < OpenMPexec::pool_size() ; ++i ) {
+ for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
, ptr
- , OpenMPexec::get_thread_data(i)->pool_reduce_local() );
+ , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
}
Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
@@ -830,7 +813,7 @@ public:
: m_functor( arg_functor )
, m_policy( arg_policy )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().data() )
+ , m_result_ptr( reducer.view().data() )
, m_shmem_size( arg_policy.scratch_size(0) +
arg_policy.scratch_size(1) +
FunctorTeamShmemSize< FunctorType >
@@ -849,5 +832,6 @@ public:
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
+#endif
#endif /* KOKKOS_OPENMP_PARALLEL_HPP */
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
index 9144d8c2799a7db81af0886aafcff1ebcd828833..d4ade211f804982692dec8c63e75a83bea8778cd 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,15 +36,16 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG )
+#include <Kokkos_Core.hpp>
+
#include <impl/Kokkos_TaskQueue_impl.hpp>
#include <impl/Kokkos_HostThreadTeam.hpp>
@@ -110,21 +111,27 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::execute
static task_root_type * const end =
(task_root_type *) task_root_type::EndTag ;
+
HostThreadTeamData & team_data_single =
HostThreadTeamDataSingleton::singleton();
- const int team_size = Impl::OpenMPexec::pool_size(2); // Threads per core
- // const int team_size = Impl::OpenMPexec::pool_size(1); // Threads per NUMA
+ const int team_size = Impl::OpenMPExec::pool_size(2); // Threads per core
+ // const int team_size = Impl::OpenMPExec::pool_size(1); // Threads per NUMA
#if 0
fprintf(stdout,"TaskQueue<OpenMP> execute %d\n", team_size );
fflush(stdout);
#endif
+ OpenMPExec::resize_thread_data( 0 /* global reduce buffer */
+ , 512 * team_size /* team reduce buffer */
+ , 0 /* team shared buffer */
+ , 0 /* thread local buffer */
+ );
#pragma omp parallel
{
- Impl::HostThreadTeamData & self = *Impl::OpenMPexec::get_thread_data();
+ Impl::HostThreadTeamData & self = *Impl::OpenMPExec::get_thread_data();
// Organizing threads into a team performs a barrier across the
// entire pool to insure proper initialization of the team
@@ -164,7 +171,7 @@ fflush(stdout);
if ( 0 != task && end != task ) {
// team member #0 completes the previously executed task,
// completion may delete the task
- queue->complete( task );
+ queue->complete( task );
}
// If 0 == m_ready_count then set task = 0
@@ -301,7 +308,7 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::
(*task->m_apply)( task , & single_exec );
- queue->complete( task );
+ queue->complete( task );
} while(1);
}
@@ -310,7 +317,7 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::
}} /* namespace Kokkos::Impl */
//----------------------------------------------------------------------------
-
+#else
+void KOKKOS_CORE_SRC_OPENMP_KOKKOS_OPENMP_TASK_PREVENT_LINK_ERROR() {}
#endif /* #if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG ) */
-
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
index 3cfdf790bfb75165b936ce547828fd7f248f0b00..82fbef255b7fced3ab68ee962587e4dd45b646fb 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,6 +44,7 @@
#ifndef KOKKOS_IMPL_OPENMP_TASK_HPP
#define KOKKOS_IMPL_OPENMP_TASK_HPP
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_TASKDAG )
//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..57d39c3160749c82bd19e033aacfb96e2155dd4c
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp
@@ -0,0 +1,306 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <algorithm>
+#include <omp.h>
+#include <Kokkos_Macros.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+#include <stdlib.h>
+#include <stdint.h>
+#include <memory.h>
+
+#include <iostream>
+#include <sstream>
+#include <cstring>
+
+#include <Kokkos_OpenMPTargetSpace.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <Kokkos_Atomic.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+
+namespace Kokkos {
+namespace Experimental {
+/* Default allocation mechanism */
+OpenMPTargetSpace::OpenMPTargetSpace()
+{}
+
+void * OpenMPTargetSpace::allocate( const size_t arg_alloc_size ) const
+{
+ static_assert( sizeof(void*) == sizeof(uintptr_t)
+ , "Error sizeof(void*) != sizeof(uintptr_t)" );
+
+ void * ptr;
+
+ ptr = omp_target_alloc( arg_alloc_size, omp_get_default_device());
+
+ return ptr;
+}
+
+
+void OpenMPTargetSpace::deallocate( void * const arg_alloc_ptr , const size_t arg_alloc_size ) const
+{
+ if ( arg_alloc_ptr ) {
+
+ omp_target_free( arg_alloc_ptr , omp_get_default_device() );
+
+ }
+}
+} // namespace Experimental
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+SharedAllocationRecord< void , void >
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::s_root_record ;
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+~SharedAllocationRecord()
+{
+ m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr
+ , SharedAllocationRecord< void , void >::m_alloc_size
+ );
+}
+
+//TODO: Implement deep copy back see CudaSpace
+std::string
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::get_label() const {
+ return std::string("OpenMPTargetAllocation");
+}
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >*
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+allocate( const Kokkos::Experimental::OpenMPTargetSpace & arg_space,
+ const std::string & arg_label ,
+ const size_t arg_alloc_size) {
+ return new SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >(arg_space,arg_label,arg_alloc_size);
+}
+
+void
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+deallocate( SharedAllocationRecord<void, void> * arg_rec )
+{
+ delete static_cast<SharedAllocationRecord*>(arg_rec);
+}
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+SharedAllocationRecord( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+ , const std::string & arg_label
+ , const size_t arg_alloc_size
+ , const SharedAllocationRecord< void , void >::function_type arg_dealloc
+ )
+ // Pass through allocated [ SharedAllocationHeader , user_memory ]
+ // Pass through deallocation function
+ : SharedAllocationRecord< void , void >
+ ( & SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::s_root_record
+ , reinterpret_cast<SharedAllocationHeader*>( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) )
+ , sizeof(SharedAllocationHeader) + arg_alloc_size
+ , arg_dealloc
+ )
+ , m_space( arg_space )
+{
+ SharedAllocationHeader header;
+
+ header.m_record = static_cast< SharedAllocationRecord< void , void > * >( this );
+
+ strncpy( header.m_label
+ , arg_label.c_str()
+ , SharedAllocationHeader::maximum_label_length
+ );
+
+ //TODO DeepCopy
+ // DeepCopy
+
+}
+
+//----------------------------------------------------------------------------
+
+void * SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+allocate_tracked( const Kokkos::Experimental::OpenMPTargetSpace & arg_space
+ , const std::string & arg_alloc_label
+ , const size_t arg_alloc_size )
+{
+ if ( ! arg_alloc_size ) return (void *) 0 ;
+
+ SharedAllocationRecord * const r =
+ allocate( arg_space , arg_alloc_label , arg_alloc_size );
+
+ RecordBase::increment( r );
+
+ return r->data();
+}
+
+void SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+deallocate_tracked( void * const arg_alloc_ptr )
+{
+ if ( arg_alloc_ptr != 0 ) {
+ SharedAllocationRecord * const r = get_record( arg_alloc_ptr );
+
+ RecordBase::decrement( r );
+ }
+}
+
+void * SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+reallocate_tracked( void * const arg_alloc_ptr
+ , const size_t arg_alloc_size )
+{
+ SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr );
+ SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size );
+
+ //Kokkos::Impl::DeepCopy<OpenMPTargetSpace,OpenMPTargetSpace>( r_new->data() , r_old->data()
+ // , std::min( r_old->size() , r_new->size() ) );
+
+ RecordBase::increment( r_new );
+ RecordBase::decrement( r_old );
+
+ return r_new->data();
+}
+
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::get_record( void * alloc_ptr )
+{
+ typedef SharedAllocationHeader Header ;
+ typedef SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void > RecordHost ;
+
+ SharedAllocationHeader const * const head = alloc_ptr ? Header::get_header( alloc_ptr ) : (SharedAllocationHeader *)0 ;
+ RecordHost * const record = head ? static_cast< RecordHost * >( head->m_record ) : (RecordHost *) 0 ;
+
+ if ( ! alloc_ptr || record->m_alloc_ptr != head ) {
+ Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::get_record ERROR" ) );
+ }
+
+ return record ;
+}
+
+// Iterate records to print orphaned memory ...
+void SharedAllocationRecord< Kokkos::Experimental::OpenMPTargetSpace , void >::
+print_records( std::ostream & s , const Kokkos::Experimental::OpenMPTargetSpace & space , bool detail )
+{
+ SharedAllocationRecord< void , void >::print_host_accessible_records( s , "OpenMPTargetSpace" , & s_root_record , detail );
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+template< class >
+struct ViewOperatorBoundsErrorAbort ;
+
+template<>
+struct ViewOperatorBoundsErrorAbort< Kokkos::Experimental::OpenMPTargetSpace > {
+ static void apply( const size_t rank
+ , const size_t n0 , const size_t n1
+ , const size_t n2 , const size_t n3
+ , const size_t n4 , const size_t n5
+ , const size_t n6 , const size_t n7
+ , const size_t i0 , const size_t i1
+ , const size_t i2 , const size_t i3
+ , const size_t i4 , const size_t i5
+ , const size_t i6 , const size_t i7 );
+};
+
+void ViewOperatorBoundsErrorAbort< Kokkos::Experimental::OpenMPTargetSpace >::
+apply( const size_t rank
+ , const size_t n0 , const size_t n1
+ , const size_t n2 , const size_t n3
+ , const size_t n4 , const size_t n5
+ , const size_t n6 , const size_t n7
+ , const size_t i0 , const size_t i1
+ , const size_t i2 , const size_t i3
+ , const size_t i4 , const size_t i5
+ , const size_t i6 , const size_t i7 )
+{
+ printf( "View operator bounds error : rank(%lu) dim(%lu,%lu,%lu,%lu,%lu,%lu,%lu,%lu) index(%lu,%lu,%lu,%lu,%lu,%lu,%lu,%lu)"
+ , rank , n0 , n1 , n2 , n3 , n4 , n5 , n6 , n7
+ , i0 , i1 , i2 , i3 , i4 , i5 , i6 , i7 );
+ //Kokkos::Impl::throw_runtime_exception( buffer );
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+/*
+namespace Kokkos {
+namespace {
+ const unsigned HOST_SPACE_ATOMIC_MASK = 0xFFFF;
+ const unsigned HOST_SPACE_ATOMIC_XOR_MASK = 0x5A39;
+ static int HOST_SPACE_ATOMIC_LOCKS[HOST_SPACE_ATOMIC_MASK+1];
+}
+
+namespace Impl {
+void init_lock_array_host_space() {
+ static int is_initialized = 0;
+ if(! is_initialized)
+ for(int i = 0; i < static_cast<int> (HOST_SPACE_ATOMIC_MASK+1); i++)
+ HOST_SPACE_ATOMIC_LOCKS[i] = 0;
+}
+
+bool lock_address_host_space(void* ptr) {
+ return 0 == atomic_compare_exchange( &HOST_SPACE_ATOMIC_LOCKS[
+ (( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
+ 0 , 1);
+}
+
+void unlock_address_host_space(void* ptr) {
+ atomic_exchange( &HOST_SPACE_ATOMIC_LOCKS[
+ (( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
+ 0);
+}
+
+}
+}*/
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..447245ea9a4c7dff78c466146bc1c184563e0f10
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp
@@ -0,0 +1,273 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdio.h>
+#include <limits>
+#include <iostream>
+#include <vector>
+#include <Kokkos_Core.hpp>
+#include <impl/Kokkos_Error.hpp>
+#include <iostream>
+#include <impl/Kokkos_CPUDiscovery.hpp>
+#include <impl/Kokkos_Profiling_Interface.hpp>
+
+#ifdef KOKKOS_ENABLE_OPENMPTARGET
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel();
+
+int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
+
+KOKKOS_INLINE_FUNCTION
+int kokkos_omp_in_parallel()
+{
+#ifndef __CUDA_ARCH__
+ return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
+#else
+ return 0;
+#endif
+}
+
+bool s_using_hwloc = false;
+
+} // namespace
+} // namespace Impl
+} // namespace Kokkos
+
+
+namespace Kokkos {
+namespace Experimental {
+bool OpenMPTarget::m_is_initialized = false;
+}
+}
+
+namespace Kokkos {
+namespace Impl {
+
+
+//int OpenMPTargetExec::m_map_rank[ OpenMPTargetExec::MAX_THREAD_COUNT ] = { 0 };
+
+//int OpenMPTargetExec::m_pool_topo[ 4 ] = { 0 };
+
+//OpenMPTargetExec * OpenMPTargetExec::m_pool[ OpenMPTargetExec::MAX_THREAD_COUNT ] = { 0 };
+
+void OpenMPTargetExec::verify_is_process( const char * const label )
+{
+ if ( omp_in_parallel() ) {
+ std::string msg( label );
+ msg.append( " ERROR: in parallel" );
+ Kokkos::Impl::throw_runtime_exception( msg );
+ }
+}
+
+void OpenMPTargetExec::verify_initialized( const char * const label )
+{
+ if ( 0 == Kokkos::Experimental::OpenMPTarget::is_initialized() ) {
+ std::string msg( label );
+ msg.append( " ERROR: not initialized" );
+ Kokkos::Impl::throw_runtime_exception( msg );
+ }
+
+ if ( omp_get_max_threads() != Kokkos::Experimental::OpenMPTarget::thread_pool_size(0) ) {
+ std::string msg( label );
+ msg.append( " ERROR: Initialized but threads modified inappropriately" );
+ Kokkos::Impl::throw_runtime_exception( msg );
+ }
+
+}
+
+void* OpenMPTargetExec::m_scratch_ptr = NULL;
+int64_t OpenMPTargetExec::m_scratch_size = 0;
+
+void OpenMPTargetExec::clear_scratch()
+{
+ Kokkos::Experimental::OpenMPTargetSpace space;
+ space.deallocate(m_scratch_ptr,m_scratch_size);
+ m_scratch_ptr = NULL;
+ m_scratch_size = NULL;
+}
+
+void* OpenMPTargetExec::get_scratch_ptr() { return m_scratch_ptr; }
+
+void OpenMPTargetExec::resize_scratch( int64_t reduce_bytes ,
+ int64_t team_reduce_bytes,
+ int64_t team_shared_bytes, int64_t thread_local_bytes)
+{
+ Kokkos::Experimental::OpenMPTargetSpace space;
+ uint64_t total_size = MAX_ACTIVE_TEAMS * reduce_bytes + // Inter Team Reduction
+ MAX_ACTIVE_TEAMS * team_reduce_bytes + // Intra Team Reduction
+ MAX_ACTIVE_TEAMS * team_shared_bytes + // Team Local Scratch
+ MAX_ACTIVE_THREADS * thread_local_bytes; // Thread Private Scratch
+
+ if( total_size > m_scratch_size ) {
+ space.deallocate(m_scratch_ptr,m_scratch_size);
+ m_scratch_size = total_size;
+ m_scratch_ptr = space.allocate(total_size);
+ }
+
+}
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Experimental {
+//----------------------------------------------------------------------------
+
+int OpenMPTarget::is_initialized()
+{ return m_is_initialized; }// != Impl::OpenMPTargetExec::m_pool[0]; }
+
+void OpenMPTarget::initialize( unsigned thread_count ,
+ unsigned use_numa_count ,
+ unsigned use_cores_per_numa )
+{
+ // Before any other call to OMP query the maximum number of threads
+ // and save the value for re-initialization unit testing.
+
+
+ // Init the array for used for arbitrarily sized atomics
+ Kokkos::Impl::init_lock_array_host_space();
+
+ #ifdef KOKKOS_ENABLE_PROFILING
+ Kokkos::Profiling::initialize();
+ #endif
+ m_is_initialized = true;
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMPTarget::finalize()
+{
+ Kokkos::Impl::OpenMPTargetExec::verify_initialized( "OpenMPTarget::finalize" );
+ Kokkos::Impl::OpenMPTargetExec::verify_is_process( "OpenMPTarget::finalize" );
+
+ m_is_initialized = false;
+
+ omp_set_num_threads(1);
+
+ if ( Kokkos::Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads() ) {
+ hwloc::unbind_this_thread();
+ }
+
+ #ifdef KOKKOS_ENABLE_PROFILING
+ Kokkos::Profiling::finalize();
+ #endif
+}
+
+//----------------------------------------------------------------------------
+
+void OpenMPTarget::print_configuration( std::ostream & s , const bool detail )
+{
+ Kokkos::Impl::OpenMPTargetExec::verify_is_process( "OpenMPTarget::print_configuration" );
+/*
+ s << "Kokkos::Experimental::OpenMPTarget" ;
+
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+ s << " KOKKOS_ENABLE_OPENMPTARGET" ;
+#endif
+#if defined( KOKKOS_HAVE_HWLOC )
+
+ const unsigned numa_count_ = Kokkos::hwloc::get_available_numa_count();
+ const unsigned cores_per_numa = Kokkos::hwloc::get_available_cores_per_numa();
+ const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
+
+ s << " hwloc[" << numa_count_ << "x" << cores_per_numa << "x" << threads_per_core << "]"
+ << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
+ ;
+#endif
+
+ const bool is_initialized = 0 != Impl::OpenMPTargetExec::m_pool[0] ;
+
+ if ( is_initialized ) {
+ const int numa_count = Kokkos::Impl::OpenMPTargetExec::m_pool_topo[0] / Kokkos::Impl::OpenMPTargetExec::m_pool_topo[1] ;
+ const int core_per_numa = Kokkos::Impl::OpenMPTargetExec::m_pool_topo[1] / Kokkos::Impl::OpenMPTargetExec::m_pool_topo[2] ;
+ const int thread_per_core = Kokkos::Impl::OpenMPTargetExec::m_pool_topo[2] ;
+
+ s << " thread_pool_topology[ " << numa_count
+ << " x " << core_per_numa
+ << " x " << thread_per_core
+ << " ]"
+ << std::endl ;
+
+ if ( detail ) {
+ std::vector< std::pair<unsigned,unsigned> > coord( Kokkos::Impl::OpenMPTargetExec::m_pool_topo[0] );
+
+#pragma omp parallel
+ {
+#pragma omp critical
+ {
+ coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
+ }
+// END #pragma omp critical
+ }
+// END #pragma omp parallel
+
+ for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
+ s << " thread omp_rank[" << i << "]"
+ << " kokkos_rank[" << Impl::OpenMPTargetExec::m_map_rank[ i ] << "]"
+ << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
+ << std::endl ;
+ }
+ }
+ }
+ else {
+ s << " not initialized" << std::endl ;
+ }
+*/
+}
+
+int OpenMPTarget::concurrency() {
+ return thread_pool_size(0);
+}
+
+const char* OpenMPTarget::name() { return "OpenMPTarget"; }
+} // namespace Experimental
+} // namespace Kokkos
+
+#endif //KOKKOS_ENABLE_OPENMPTARGET
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..bec7844ed649ba11d919eeb94f6a6f50ef56a2fb
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
@@ -0,0 +1,727 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGETEXEC_HPP
+#define KOKKOS_OPENMPTARGETEXEC_HPP
+
+#include <impl/Kokkos_Traits.hpp>
+#include <impl/Kokkos_spinwait.hpp>
+
+#include <Kokkos_Atomic.hpp>
+#include <iostream>
+#include <sstream>
+#include <fstream>
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+/** \brief Data for OpenMPTarget thread execution */
+
+
+class OpenMPTargetExec {
+public:
+ enum { MAX_ACTIVE_THREADS = 256*8*56*4 };
+ enum { MAX_ACTIVE_TEAMS = MAX_ACTIVE_THREADS/32 };
+
+private:
+ static void* scratch_ptr;
+
+public:
+ static void verify_is_process( const char * const );
+ static void verify_initialized( const char * const );
+
+ static void* get_scratch_ptr();
+ static void clear_scratch();
+ static void resize_scratch( int64_t reduce_bytes , int64_t team_reduce_bytes, int64_t team_shared_bytes, int64_t thread_local_bytes );
+
+ static void* m_scratch_ptr;
+ static int64_t m_scratch_size;
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+class OpenMPTargetExecTeamMember {
+public:
+
+ enum { TEAM_REDUCE_SIZE = 512 };
+
+ /** \brief Thread states for team synchronization */
+ enum { Active = 0 , Rendezvous = 1 };
+
+ typedef Kokkos::Experimental::OpenMPTarget execution_space ;
+ typedef execution_space::scratch_memory_space scratch_memory_space ;
+
+ scratch_memory_space m_team_shared ;
+ int m_team_scratch_size[2] ;
+ int m_team_rank ;
+ int m_team_size ;
+ int m_league_rank ;
+ int m_league_size ;
+ int m_vector_length ;
+ int m_vector_lane ;
+ void* m_glb_scratch ;
+
+ /*
+ // Fan-in team threads, root of the fan-in which does not block returns true
+ inline
+ bool team_fan_in() const
+ {
+ memory_fence();
+ for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
+
+ m_exec.pool_rev( m_team_base_rev + j )->state_wait( Active );
+ }
+
+ if ( m_team_rank_rev ) {
+ m_exec.state_set( Rendezvous );
+ memory_fence();
+ m_exec.state_wait( Rendezvous );
+ }
+
+ return 0 == m_team_rank_rev ;
+ }
+
+ inline
+ void team_fan_out() const
+ {
+ memory_fence();
+ for ( int n = 1 , j ; ( ( j = m_team_rank_rev + n ) < m_team_size ) && ! ( m_team_rank_rev & n ) ; n <<= 1 ) {
+ m_exec.pool_rev( m_team_base_rev + j )->state_set( Active );
+ memory_fence();
+ }
+ }
+ */
+public:
+
+ KOKKOS_INLINE_FUNCTION
+ const execution_space::scratch_memory_space& team_shmem() const
+ { return m_team_shared.set_team_thread_mode(0,1,0) ; }
+
+ KOKKOS_INLINE_FUNCTION
+ const execution_space::scratch_memory_space& team_scratch(int) const
+ { return m_team_shared.set_team_thread_mode(0,1,0) ; }
+
+ KOKKOS_INLINE_FUNCTION
+ const execution_space::scratch_memory_space& thread_scratch(int) const
+ { return m_team_shared.set_team_thread_mode(0,team_size(),team_rank()) ; }
+
+ KOKKOS_INLINE_FUNCTION int league_rank() const { return m_league_rank ; }
+ KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+ KOKKOS_INLINE_FUNCTION int team_rank() const { return m_team_rank ; }
+ KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; }
+
+ KOKKOS_INLINE_FUNCTION void team_barrier() const
+ {
+ #pragma omp barrier
+ }
+
+ template<class ValueType>
+ KOKKOS_INLINE_FUNCTION
+ void team_broadcast(ValueType& value, const int& thread_id) const
+ {
+/*#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+ { }
+#else
+ // Make sure there is enough scratch space:
+ typedef typename if_c< sizeof(ValueType) < TEAM_REDUCE_SIZE
+ , ValueType , void >::type type ;
+
+ type * const local_value = ((type*) m_exec.scratch_thread());
+ if(team_rank() == thread_id)
+ *local_value = value;
+ memory_fence();
+ team_barrier();
+ value = *local_value;
+#endif*/
+ }
+
+ template< class ValueType, class JoinOp >
+ KOKKOS_INLINE_FUNCTION ValueType
+ team_reduce( const ValueType & value
+ , const JoinOp & op_in ) const {
+
+ #pragma omp barrier
+
+ typedef ValueType value_type;
+ const JoinLambdaAdapter<value_type,JoinOp> op(op_in);
+
+ // Make sure there is enough scratch space:
+ typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
+ , value_type , void >::type type ;
+
+ const int n_values = TEAM_REDUCE_SIZE/sizeof(value_type);
+ type * team_scratch = (type*) ((char*)m_glb_scratch + TEAM_REDUCE_SIZE*omp_get_team_num());
+ for(int i = m_team_rank; i < n_values; i+= m_team_size) {
+ team_scratch[i] = value_type();
+ }
+
+ #pragma omp barrier
+
+ for(int k=0; k<m_team_size; k+=n_values) {
+ if((k <= m_team_rank) && (k+n_values > m_team_rank))
+ team_scratch[m_team_rank%n_values]+=value;
+ #pragma omp barrier
+ }
+
+ for(int d = 1; d<n_values;d*=2) {
+ if((m_team_rank+d<n_values) && (m_team_rank%(2*d)==0)) {
+ team_scratch[m_team_rank] += team_scratch[m_team_rank+d];
+ }
+ #pragma omp barrier
+ }
+ return team_scratch[0];
+ }
+ /** \brief Intra-team exclusive prefix sum with team_rank() ordering
+ * with intra-team non-deterministic ordering accumulation.
+ *
+ * The global inter-team accumulation value will, at the end of the
+ * league's parallel execution, be the scan's total.
+ * Parallel execution ordering of the league's teams is non-deterministic.
+ * As such the base value for each team's scan operation is similarly
+ * non-deterministic.
+ */
+ template< typename ArgType >
+ KOKKOS_INLINE_FUNCTION ArgType team_scan( const ArgType & value , ArgType * const global_accum ) const
+ {
+ /* // Make sure there is enough scratch space:
+ typedef typename if_c< sizeof(ArgType) < TEAM_REDUCE_SIZE , ArgType , void >::type type ;
+
+ volatile type * const work_value = ((type*) m_exec.scratch_thread());
+
+ *work_value = value ;
+
+ memory_fence();
+
+ if ( team_fan_in() ) {
+ // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+ // m_team_base[0] == highest ranking team member
+ // m_team_base[ m_team_size - 1 ] == lowest ranking team member
+ //
+ // 1) copy from lower to higher rank, initialize lowest rank to zero
+ // 2) prefix sum from lowest to highest rank, skipping lowest rank
+
+ type accum = 0 ;
+
+ if ( global_accum ) {
+ for ( int i = m_team_size ; i-- ; ) {
+ type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
+ accum += val ;
+ }
+ accum = atomic_fetch_add( global_accum , accum );
+ }
+
+ for ( int i = m_team_size ; i-- ; ) {
+ type & val = *((type*) m_exec.pool_rev( m_team_base_rev + i )->scratch_thread());
+ const type offset = accum ;
+ accum += val ;
+ val = offset ;
+ }
+
+ memory_fence();
+ }
+
+ team_fan_out();
+
+ return *work_value ;*/
+ return ArgType();
+ }
+
+ /** \brief Intra-team exclusive prefix sum with team_rank() ordering.
+ *
+ * The highest rank thread can compute the reduction total as
+ * reduction_total = dev.team_scan( value ) + value ;
+ */
+ template< typename Type >
+ KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value ) const
+ { return this-> template team_scan<Type>( value , 0 ); }
+
+ //----------------------------------------
+ // Private for the driver
+
+private:
+
+ typedef execution_space::scratch_memory_space space ;
+
+public:
+
+ inline
+ OpenMPTargetExecTeamMember( const int league_rank, const int league_size, const int team_size, const int vector_length //const TeamPolicyInternal< OpenMPTarget, Properties ...> & team
+ , void* const glb_scratch
+ , const int shmem_size_L1
+ , const int shmem_size_L2
+ )
+ : m_team_shared(0,0)
+ , m_team_scratch_size{ shmem_size_L1 , shmem_size_L2 }
+ , m_team_rank(0)
+ , m_vector_length( vector_length )
+ , m_team_size( team_size )
+ , m_league_rank( league_rank )
+ , m_league_size( league_size )
+ , m_glb_scratch( glb_scratch )
+ {
+ const int omp_tid = omp_get_thread_num();
+ m_league_rank = league_rank;
+ m_team_rank = omp_tid/m_vector_length;
+ m_vector_lane = omp_tid%m_vector_length;
+ }
+
+ static inline int team_reduce_size() { return TEAM_REDUCE_SIZE ; }
+};
+
+
+
+template< class ... Properties >
+class TeamPolicyInternal< Kokkos::Experimental::OpenMPTarget, Properties ... >: public PolicyTraits<Properties ...>
+{
+public:
+
+ //! Tag this class as a kokkos execution policy
+ typedef TeamPolicyInternal execution_policy ;
+
+ typedef PolicyTraits<Properties ... > traits;
+
+ TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
+ m_league_size = p.m_league_size;
+ m_team_size = p.m_team_size;
+ m_vector_length = p.m_vector_length;
+ m_team_alloc = p.m_team_alloc;
+ m_team_iter = p.m_team_iter;
+ m_team_scratch_size[0] = p.m_team_scratch_size[0];
+ m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+ m_team_scratch_size[1] = p.m_team_scratch_size[1];
+ m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+ m_chunk_size = p.m_chunk_size;
+ return *this;
+ }
+
+ //----------------------------------------
+
+ template< class FunctorType >
+ inline static
+ int team_size_max( const FunctorType & )
+ { return 1024; }
+
+ template< class FunctorType >
+ inline static
+ int team_size_recommended( const FunctorType & )
+ { return 256; }
+
+ template< class FunctorType >
+ inline static
+ int team_size_recommended( const FunctorType &, const int& vector_length)
+ { return 256/vector_length; }
+
+ //----------------------------------------
+
+private:
+
+ int m_league_size ;
+ int m_team_size ;
+ int m_vector_length;
+ int m_team_alloc ;
+ int m_team_iter ;
+
+ size_t m_team_scratch_size[2];
+ size_t m_thread_scratch_size[2];
+
+ int m_chunk_size;
+
+ inline void init( const int league_size_request
+ , const int team_size_request
+ , const int vector_length_request )
+ {
+ m_league_size = league_size_request ;
+
+ m_team_size = team_size_request;
+
+ m_vector_length = vector_length_request;
+
+ set_auto_chunk_size();
+ }
+
+public:
+
+ inline int vector_length() const { return m_vector_length ; }
+ inline int team_size() const { return m_team_size ; }
+ inline int league_size() const { return m_league_size ; }
+ inline size_t scratch_size(const int& level, int team_size_ = -1) const {
+ if(team_size_ < 0)
+ team_size_ = m_team_size;
+ return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level] ;
+ }
+
+ /** \brief Specify league size, request team size */
+ TeamPolicyInternal( typename traits::execution_space &
+ , int league_size_request
+ , int team_size_request
+ , int vector_length_request = 1 )
+ : m_team_scratch_size { 0 , 0 }
+ , m_thread_scratch_size { 0 , 0 }
+ , m_chunk_size(0)
+ { init( league_size_request , team_size_request , vector_length_request); }
+
+ TeamPolicyInternal( typename traits::execution_space &
+ , int league_size_request
+ , const Kokkos::AUTO_t & /* team_size_request */
+ , int vector_length_request = 1)
+ : m_team_scratch_size { 0 , 0 }
+ , m_thread_scratch_size { 0 , 0 }
+ , m_chunk_size(0)
+ { init( league_size_request , 256/vector_length_request , vector_length_request ); }
+
+ TeamPolicyInternal( int league_size_request
+ , int team_size_request
+ , int vector_length_request = 1 )
+ : m_team_scratch_size { 0 , 0 }
+ , m_thread_scratch_size { 0 , 0 }
+ , m_chunk_size(0)
+ { init( league_size_request , team_size_request , vector_length_request); }
+
+ TeamPolicyInternal( int league_size_request
+ , const Kokkos::AUTO_t & /* team_size_request */
+ , int vector_length_request = 1 )
+ : m_team_scratch_size { 0 , 0 }
+ , m_thread_scratch_size { 0 , 0 }
+ , m_chunk_size(0)
+ { init( league_size_request , 256/vector_length_request , vector_length_request ); }
+
+ inline int team_alloc() const { return m_team_alloc ; }
+ inline int team_iter() const { return m_team_iter ; }
+
+ inline int chunk_size() const { return m_chunk_size ; }
+
+ /** \brief set chunk_size to a discrete value*/
+ inline TeamPolicyInternal set_chunk_size(typename traits::index_type chunk_size_) const {
+ TeamPolicyInternal p = *this;
+ p.m_chunk_size = chunk_size_;
+ return p;
+ }
+
+ inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team) const {
+ TeamPolicyInternal p = *this;
+ p.m_team_scratch_size[level] = per_team.value;
+ return p;
+ };
+
+ inline TeamPolicyInternal set_scratch_size(const int& level, const PerThreadValue& per_thread) const {
+ TeamPolicyInternal p = *this;
+ p.m_thread_scratch_size[level] = per_thread.value;
+ return p;
+ };
+
+ inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team, const PerThreadValue& per_thread) const {
+ TeamPolicyInternal p = *this;
+ p.m_team_scratch_size[level] = per_team.value;
+ p.m_thread_scratch_size[level] = per_thread.value;
+ return p;
+ };
+
+private:
+ /** \brief finalize chunk_size if it was set to AUTO*/
+ inline void set_auto_chunk_size() {
+
+ int concurrency = traits::execution_space::thread_pool_size(0)/m_team_alloc;
+ if( concurrency==0 ) concurrency=1;
+
+ if(m_chunk_size > 0) {
+ if(!Impl::is_integral_power_of_two( m_chunk_size ))
+ Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
+ }
+
+ int new_chunk_size = 1;
+ while(new_chunk_size*100*concurrency < m_league_size)
+ new_chunk_size *= 2;
+ if(new_chunk_size < 128) {
+ new_chunk_size = 1;
+ while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
+ new_chunk_size*=2;
+ }
+ m_chunk_size = new_chunk_size;
+ }
+
+public:
+ typedef Impl::OpenMPTargetExecTeamMember member_type ;
+};
+} // namespace Impl
+
+
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Experimental {
+
+inline
+int OpenMPTarget::thread_pool_size( int depth )
+{
+ //return Impl::OpenMPTargetExec::pool_size(depth);
+ return omp_get_max_threads();
+}
+
+KOKKOS_INLINE_FUNCTION
+int OpenMPTarget::thread_pool_rank()
+{
+ return omp_get_thread_num();
+}
+
+} // namespace Experimental
+} // namespace Kokkos
+
+
+namespace Kokkos {
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+ TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+ return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+ TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+ return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >
+ ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+ return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember> PerTeam(const Impl::OpenMPTargetExecTeamMember& thread) {
+ return Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember>(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember> PerThread(const Impl::OpenMPTargetExecTeamMember& thread) {
+ return Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember>(thread);
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+
+ /** \brief Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+ * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>& loop_boundaries, const Lambda& lambda) {
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+ lambda(i);
+}
+
+/** \brief Inter-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>& loop_boundaries,
+ const Lambda & lambda, ValueType& result) {
+
+ result = ValueType();
+
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ ValueType tmp = ValueType();
+ lambda(i,tmp);
+ result+=tmp;
+ }
+
+ //result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
+}
+
+/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>& loop_boundaries,
+ const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+ ValueType result = init_result;
+
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ ValueType tmp = ValueType();
+ lambda(i,tmp);
+ join(result,tmp);
+ }
+
+ //init_result = loop_boundaries.thread.team_reduce(result,join);
+}
+
+} //namespace Kokkos
+
+
+namespace Kokkos {
+/** \brief Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+ loop_boundaries, const Lambda& lambda) {
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+ lambda(i);
+}
+
+/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+ loop_boundaries, const Lambda & lambda, ValueType& result) {
+ result = ValueType();
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ ValueType tmp = ValueType();
+ lambda(i,tmp);
+ result+=tmp;
+ }
+}
+
+/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+ loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& init_result) {
+
+ ValueType result = init_result;
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ ValueType tmp = ValueType();
+ lambda(i,tmp);
+ join(result,tmp);
+ }
+ init_result = result;
+}
+
+/** \brief Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ * for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >&
+ loop_boundaries, const FunctorType & lambda) {
+
+ typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+ typedef typename ValueTraits::value_type value_type ;
+
+ value_type scan_val = value_type();
+
+#ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+#pragma ivdep
+#endif
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i,scan_val,true);
+ }
+}
+
+} // namespace Kokkos
+
+namespace Kokkos {
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda) {
+ lambda();
+}
+
+template<class FunctorType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda) {
+ if(single_struct.team_member.team_rank()==0) lambda();
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+ lambda(val);
+}
+
+template<class FunctorType, class ValueType>
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct<Impl::OpenMPTargetExecTeamMember>& single_struct, const FunctorType& lambda, ValueType& val) {
+ if(single_struct.team_member.team_rank()==0) {
+ lambda(val);
+ }
+ single_struct.team_member.team_broadcast(val,0);
+}
+}
+
+#endif /* #ifndef KOKKOS_OPENMPTARGETEXEC_HPP */
+
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..b624384e7cb8716c02b745a5a5cf0d78360da93d
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp
@@ -0,0 +1,767 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMPTARGET_PARALLEL_HPP
+#define KOKKOS_OPENMPTARGET_PARALLEL_HPP
+
+#include <omp.h>
+#include <iostream>
+#include <Kokkos_Parallel.hpp>
+#include <OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp>
+#include <impl/Kokkos_FunctorAdapter.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+ , Kokkos::RangePolicy< Traits ... >
+ , Kokkos::Experimental::OpenMPTarget
+ >
+{
+private:
+
+ typedef Kokkos::RangePolicy< Traits ... > Policy ;
+ typedef typename Policy::work_tag WorkTag ;
+ typedef typename Policy::WorkRange WorkRange ;
+ typedef typename Policy::member_type Member ;
+
+ const FunctorType m_functor ;
+ const Policy m_policy ;
+
+
+public:
+
+ inline void execute() const {
+ execute_impl<WorkTag>();
+ }
+
+ template< class TagType >
+ inline
+ typename std::enable_if< std::is_same< TagType , void >::value >::type
+ execute_impl() const
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const typename Policy::member_type begin = m_policy.begin();
+ const typename Policy::member_type end = m_policy.end();
+
+ #pragma omp target teams distribute parallel for map(to:this->m_functor)
+ for(int i=begin; i<end; i++)
+ m_functor(i);
+ }
+
+
+ template< class TagType >
+ inline
+ typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+ execute_impl() const
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const typename Policy::member_type begin = m_policy.begin();
+ const typename Policy::member_type end = m_policy.end();
+
+ #pragma omp target teams distribute parallel for num_threads(128) map(to:this->m_functor)
+ for(int i=begin; i<end; i++)
+ m_functor(TagType(),i);
+ }
+
+ inline
+ ParallelFor( const FunctorType & arg_functor
+ , Policy arg_policy )
+ : m_functor( arg_functor )
+ , m_policy( arg_policy )
+ {}
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<class FunctorType, class PolicyType, class ReducerType, class PointerType, class ValueType, int FunctorHasJoin, int UseReducerType>
+struct ParallelReduceSpecialize {
+ static inline void execute(const FunctorType& f, const PolicyType& p , PointerType result_ptr) {
+ printf("Error: Invalid Specialization %i %i\n",FunctorHasJoin,UseReducerType);
+ }
+};
+
+template<class FunctorType, class ReducerType, class PointerType, class ValueType, class ... PolicyArgs>
+struct ParallelReduceSpecialize<FunctorType, Kokkos::RangePolicy<PolicyArgs...>, ReducerType, PointerType, ValueType, 0,0> {
+ typedef Kokkos::RangePolicy<PolicyArgs...> PolicyType;
+ template< class TagType >
+ inline static
+ typename std::enable_if< std::is_same< TagType , void >::value >::type
+ execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const typename PolicyType::member_type begin = p.begin();
+ const typename PolicyType::member_type end = p.end();
+
+ ValueType result = ValueType();
+ #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom:result) reduction(+: result)
+ for(int i=begin; i<end; i++)
+ f(i,result);
+
+ *result_ptr=result;
+ }
+
+
+ template< class TagType >
+ inline static
+ typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+ execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const typename PolicyType::member_type begin = p.begin();
+ const typename PolicyType::member_type end = p.end();
+
+ ValueType result = ValueType();
+ #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom: result) reduction(+: result)
+ for(int i=begin; i<end; i++)
+ f(TagType(),i,result);
+
+ *result_ptr=result;
+ }
+
+
+ inline static
+ void execute(const FunctorType& f, const PolicyType& p, PointerType ptr) {
+ execute_impl<typename PolicyType::work_tag>(f,p,ptr);
+ }
+};
+/*
+template<class FunctorType, class PolicyType, class ReducerType, class PointerType, class ValueType>
+struct ParallelReduceSpecialize<FunctorType, PolicyType, ReducerType, PointerType, ValueType, 0,1> {
+
+ #pragma omp declare reduction(custom: ValueType : ReducerType::join(omp_out, omp_in)) initializer ( ReducerType::init(omp_priv) )
+
+ template< class TagType >
+ inline static
+ typename std::enable_if< std::is_same< TagType , void >::value >::type
+ execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const typename PolicyType::member_type begin = p.begin();
+ const typename PolicyType::member_type end = p.end();
+
+ ValueType result = ValueType();
+ #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom:result) reduction(custom: result)
+ for(int i=begin; i<end; i++)
+ f(i,result);
+
+ *result_ptr=result;
+ }
+
+
+ template< class TagType >
+ inline static
+ typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+ execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const typename PolicyType::member_type begin = p.begin();
+ const typename PolicyType::member_type end = p.end();
+
+ ValueType result = ValueType();
+ #pragma omp target teams distribute parallel for num_teams(512) map(to:f) map(tofrom: result) reduction(custom: result)
+ for(int i=begin; i<end; i++)
+ f(TagType(),i,result);
+
+ *result_ptr=result;
+ }
+
+
+ inline static
+ void execute(const FunctorType& f, const PolicyType& p, PointerType ptr) {
+ execute_impl<typename PolicyType::work_tag>(f,p,ptr);
+ }
+};
+*/
+
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+ , Kokkos::RangePolicy< Traits ...>
+ , ReducerType
+ , Kokkos::Experimental::OpenMPTarget
+ >
+{
+private:
+
+ typedef Kokkos::RangePolicy< Traits ... > Policy ;
+
+ typedef typename Policy::work_tag WorkTag ;
+ typedef typename Policy::WorkRange WorkRange ;
+ typedef typename Policy::member_type Member ;
+
+ typedef Kokkos::Impl::if_c< std::is_same<InvalidType,ReducerType>::value, FunctorType, ReducerType> ReducerConditional;
+ typedef typename ReducerConditional::type ReducerTypeFwd;
+
+ // Static Assert WorkTag void if ReducerType not InvalidType
+
+ typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
+ typedef Kokkos::Impl::FunctorValueInit< ReducerTypeFwd, WorkTag > ValueInit ;
+ typedef Kokkos::Impl::FunctorValueJoin< ReducerTypeFwd, WorkTag > ValueJoin ;
+
+ enum {HasJoin = ReduceFunctorHasJoin<FunctorType>::value };
+ enum {UseReducer = is_reducer_type<ReducerType>::value };
+
+ typedef typename ValueTraits::pointer_type pointer_type ;
+ typedef typename ValueTraits::reference_type reference_type ;
+
+ typedef ParallelReduceSpecialize<FunctorType,Policy,ReducerType,pointer_type,typename ValueTraits::value_type,HasJoin,UseReducer> ParForSpecialize;
+
+ const FunctorType m_functor ;
+ const Policy m_policy ;
+ const ReducerType m_reducer ;
+ const pointer_type m_result_ptr ;
+
+public:
+ inline void execute() const {
+ ParForSpecialize::execute(m_functor,m_policy,m_result_ptr);
+ }
+
+ template< class ViewType >
+ inline
+ ParallelReduce( const FunctorType & arg_functor
+ , Policy arg_policy
+ , const ViewType & arg_result_view
+ , typename std::enable_if<
+ Kokkos::is_view< ViewType >::value &&
+ !Kokkos::is_reducer_type<ReducerType>::value
+ ,void*>::type = NULL)
+ : m_functor( arg_functor )
+ , m_policy( arg_policy )
+ , m_reducer( InvalidType() )
+ , m_result_ptr( arg_result_view.data() )
+ {
+ /*static_assert( std::is_same< typename ViewType::memory_space
+ , Kokkos::HostSpace >::value
+ , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a Kokkos::View in HostSpace" );*/
+ }
+
+ inline
+ ParallelReduce( const FunctorType & arg_functor
+ , Policy arg_policy
+ , const ReducerType& reducer )
+ : m_functor( arg_functor )
+ , m_policy( arg_policy )
+ , m_reducer( reducer )
+ , m_result_ptr( reducer.result_view().data() )
+ {
+ /*static_assert( std::is_same< typename ViewType::memory_space
+ , Kokkos::HostSpace >::value
+ , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a Kokkos::View in HostSpace" );*/
+ }
+
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelScan< FunctorType
+ , Kokkos::RangePolicy< Traits ... >
+ , Kokkos::Experimental::OpenMPTarget
+ >
+{
+private:
+
+ typedef Kokkos::RangePolicy< Traits ... > Policy ;
+
+ typedef typename Policy::work_tag WorkTag ;
+ typedef typename Policy::WorkRange WorkRange ;
+ typedef typename Policy::member_type Member ;
+
+ typedef Kokkos::Impl::FunctorValueTraits< FunctorType, WorkTag > ValueTraits ;
+ typedef Kokkos::Impl::FunctorValueInit< FunctorType, WorkTag > ValueInit ;
+ typedef Kokkos::Impl::FunctorValueJoin< FunctorType, WorkTag > ValueJoin ;
+ typedef Kokkos::Impl::FunctorValueOps< FunctorType, WorkTag > ValueOps ;
+
+ typedef typename ValueTraits::pointer_type pointer_type ;
+ typedef typename ValueTraits::reference_type reference_type ;
+
+ const FunctorType m_functor ;
+ const Policy m_policy ;
+/*
+ template< class TagType >
+ inline static
+ typename std::enable_if< std::is_same< TagType , void >::value >::type
+ exec_range( const FunctorType & functor
+ , const Member ibeg , const Member iend
+ , reference_type update , const bool final )
+ {
+ #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+ #ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+ #pragma ivdep
+ #endif
+ #endif
+ for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+ functor( iwork , update , final );
+ }
+ }
+
+ template< class TagType >
+ inline static
+ typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+ exec_range( const FunctorType & functor
+ , const Member ibeg , const Member iend
+ , reference_type update , const bool final )
+ {
+ const TagType t{} ;
+ #ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+ #ifdef KOKKOS_HAVE_PRAGMA_IVDEP
+ #pragma ivdep
+ #endif
+ #endif
+ for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+ functor( t , iwork , update , final );
+ }
+ }
+*/
+public:
+
+ inline
+ void execute() const
+ {
+/* OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_scan");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_scan");
+
+ OpenMPTargetExec::resize_scratch( 2 * ValueTraits::value_size( m_functor ) , 0 );
+
+#pragma omp parallel
+ {
+ OpenMPTargetExec & exec = * OpenMPTargetExec::get_thread_omp();
+ const WorkRange range( m_policy, exec.pool_rank(), exec.pool_size() );
+ const pointer_type ptr =
+ pointer_type( exec.scratch_reduce() ) +
+ ValueTraits::value_count( m_functor );
+ ParallelScan::template exec_range< WorkTag >
+ ( m_functor , range.begin() , range.end()
+ , ValueInit::init( m_functor , ptr ) , false );
+ }
+
+ {
+ const unsigned thread_count = OpenMPTargetExec::pool_size();
+ const unsigned value_count = ValueTraits::value_count( m_functor );
+
+ pointer_type ptr_prev = 0 ;
+
+ for ( unsigned rank_rev = thread_count ; rank_rev-- ; ) {
+
+ pointer_type ptr = pointer_type( OpenMPTargetExec::pool_rev(rank_rev)->scratch_reduce() );
+
+ if ( ptr_prev ) {
+ for ( unsigned i = 0 ; i < value_count ; ++i ) { ptr[i] = ptr_prev[ i + value_count ] ; }
+ ValueJoin::join( m_functor , ptr + value_count , ptr );
+ }
+ else {
+ ValueInit::init( m_functor , ptr );
+ }
+
+ ptr_prev = ptr ;
+ }
+ }
+
+#pragma omp parallel
+ {
+ OpenMPTargetExec & exec = * OpenMPTargetExec::get_thread_omp();
+ const WorkRange range( m_policy, exec.pool_rank(), exec.pool_size() );
+ const pointer_type ptr = pointer_type( exec.scratch_reduce() );
+ ParallelScan::template exec_range< WorkTag >
+ ( m_functor , range.begin() , range.end()
+ , ValueOps::reference( ptr ) , true );
+ }
+*/
+ }
+
+ //----------------------------------------
+
+ inline
+ ParallelScan( const FunctorType & arg_functor
+ , const Policy & arg_policy )
+ : m_functor( arg_functor )
+ , m_policy( arg_policy )
+ {}
+
+ //----------------------------------------
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Properties >
+class ParallelFor< FunctorType
+ , Kokkos::TeamPolicy< Properties ... >
+ , Kokkos::Experimental::OpenMPTarget
+ >
+{
+private:
+
+ typedef Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::OpenMPTarget, Properties ... > Policy ;
+ typedef typename Policy::work_tag WorkTag ;
+ typedef typename Policy::member_type Member ;
+
+ const FunctorType m_functor ;
+ const Policy m_policy ;
+ const int m_shmem_size ;
+
+public:
+
+ inline void execute() const {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ execute_impl<WorkTag>();
+ }
+
+private:
+ template< class TagType >
+ inline
+ typename std::enable_if< std::is_same< TagType , void >::value >::type
+ execute_impl() const
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const int league_size = m_policy.league_size();
+ const int team_size = m_policy.team_size();
+ const int vector_length = m_policy.vector_length();
+ const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+
+ OpenMPTargetExec::resize_scratch(0,Policy::member_type::TEAM_REDUCE_SIZE,0,0);
+ void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr();
+
+ #pragma omp target teams distribute parallel for num_teams(league_size) num_threads(team_size*vector_length) schedule(static,1) \
+ map(to:this->m_functor,scratch_ptr)
+ for(int i=0 ; i<league_size*team_size*vector_length ; i++) {
+ typename Policy::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+ m_functor(team);
+ }
+ }
+
+
+ template< class TagType >
+ inline
+ typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+ execute_impl() const
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+ const int league_size = m_policy.league_size();
+ const int team_size = m_policy.team_size();
+ const int vector_length = m_policy.vector_length();
+ const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+
+ OpenMPTargetExec::resize_scratch(0,Policy::member_type::TEAM_REDUCE_SIZE,0,0);
+ void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr();
+ #pragma omp target teams distribute parallel for num_teams(league_size) num_threads(team_size*vector_length) schedule(static,1) \
+ map(to:this->m_functor,scratch_ptr)
+ for(int i=0 ; i<league_size ; i++) {
+ typename Policy::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+ m_functor(TagType(), team);
+ }
+ }
+
+public:
+
+ inline
+ ParallelFor( const FunctorType & arg_functor ,
+ const Policy & arg_policy )
+ : m_functor( arg_functor )
+ , m_policy( arg_policy )
+ , m_shmem_size( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
+ {}
+};
+
+template<class FunctorType, class ReducerType, class PointerType, class ValueType, class ... PolicyArgs>
+struct ParallelReduceSpecialize<FunctorType, TeamPolicyInternal<PolicyArgs...>, ReducerType, PointerType, ValueType, 0,0> {
+ typedef TeamPolicyInternal<PolicyArgs...> PolicyType;
+
+ template< class TagType >
+ inline static
+ typename std::enable_if< std::is_same< TagType , void >::value >::type
+ execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+
+ const int league_size = p.league_size();
+ const int team_size = p.team_size();
+ const int vector_length = p.vector_length();
+ const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+
+ OpenMPTargetExec::resize_scratch(0,PolicyType::member_type::TEAM_REDUCE_SIZE,0,0);
+ void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr();
+
+ ValueType result = ValueType();
+ #pragma omp target teams distribute parallel for num_teams(nteams) num_threads(team_size*vector_length) \
+ map(to:f,scratch_ptr) map(tofrom:result) reduction(+: result) schedule(static,1)
+ for(int i=0 ; i<league_size*team_size*vector_length ; i++) {
+ typename PolicyType::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+ f(team,result);
+ if(team.m_vector_lane!=0) result = 0;
+ }
+
+ *result_ptr=result;
+ }
+
+
+ template< class TagType >
+ inline static
+ typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+ execute_impl(const FunctorType& f, const PolicyType& p, PointerType result_ptr)
+ {
+ OpenMPTargetExec::verify_is_process("Kokkos::Experimental::OpenMPTarget parallel_for");
+ OpenMPTargetExec::verify_initialized("Kokkos::Experimental::OpenMPTarget parallel_for");
+
+ const int league_size = p.league_size();
+ const int team_size = p.team_size();
+ const int vector_length = p.vector_length();
+ const int nteams = OpenMPTargetExec::MAX_ACTIVE_TEAMS<league_size?OpenMPTargetExec::MAX_ACTIVE_TEAMS:league_size;
+
+ OpenMPTargetExec::resize_scratch(0,PolicyType::member_type::TEAM_REDUCE_SIZE,0,0);
+ void* scratch_ptr = OpenMPTargetExec::get_scratch_ptr();
+
+ ValueType result = ValueType();
+ #pragma omp target teams distribute parallel for num_teams(nteams) num_threads(team_size*vector_length) \
+ map(to:f,scratch_ptr) map(tofrom:result) reduction(+: result) schedule(static,1)
+ for(int i=0 ; i<league_size*team_size*vector_length ; i++) {
+ typename PolicyType::member_type team(i/(team_size*vector_length),league_size,team_size,vector_length, scratch_ptr, 0,0);
+ f(TagType(),team,result);
+ if(team.vector_lane!=0) result = 0;
+ }
+ *result_ptr=result;
+ }
+
+
+ inline static
+ void execute(const FunctorType& f, const PolicyType& p, PointerType ptr) {
+ execute_impl<typename PolicyType::work_tag>(f,p,ptr);
+ }
+};
+
+
+template< class FunctorType , class ReducerType, class ... Properties >
+class ParallelReduce< FunctorType
+ , Kokkos::TeamPolicy< Properties ... >
+ , ReducerType
+ , Kokkos::Experimental::OpenMPTarget
+ >
+{
+private:
+
+ typedef Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::OpenMPTarget, Properties ... > Policy ;
+
+ typedef typename Policy::work_tag WorkTag ;
+ typedef typename Policy::member_type Member ;
+
+ typedef Kokkos::Impl::if_c< std::is_same<InvalidType,ReducerType>::value, FunctorType, ReducerType> ReducerConditional;
+ typedef typename ReducerConditional::type ReducerTypeFwd;
+
+ typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , WorkTag > ValueTraits ;
+ typedef Kokkos::Impl::FunctorValueInit< ReducerTypeFwd , WorkTag > ValueInit ;
+ typedef Kokkos::Impl::FunctorValueJoin< ReducerTypeFwd , WorkTag > ValueJoin ;
+
+ typedef typename ValueTraits::pointer_type pointer_type ;
+ typedef typename ValueTraits::reference_type reference_type ;
+ typedef typename ValueTraits::value_type value_type ;
+
+ enum {HasJoin = ReduceFunctorHasJoin<FunctorType>::value };
+ enum {UseReducer = is_reducer_type<ReducerType>::value };
+
+ typedef ParallelReduceSpecialize<FunctorType,Policy,ReducerType,pointer_type,typename ValueTraits::value_type,HasJoin,UseReducer> ParForSpecialize;
+
+ const FunctorType m_functor ;
+ const Policy m_policy ;
+ const ReducerType m_reducer ;
+ const pointer_type m_result_ptr ;
+ const int m_shmem_size ;
+
+public:
+
+ inline
+ void execute() const {
+ ParForSpecialize::execute(m_functor,m_policy,m_result_ptr);
+ }
+
+ template< class ViewType >
+ inline
+ ParallelReduce( const FunctorType & arg_functor ,
+ const Policy & arg_policy ,
+ const ViewType & arg_result ,
+ typename std::enable_if<
+ Kokkos::is_view< ViewType >::value &&
+ !Kokkos::is_reducer_type<ReducerType>::value
+ ,void*>::type = NULL)
+ : m_functor( arg_functor )
+ , m_policy( arg_policy )
+ , m_reducer( InvalidType() )
+ , m_result_ptr( arg_result.ptr_on_device() )
+ , m_shmem_size( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
+ {}
+
+ inline
+ ParallelReduce( const FunctorType & arg_functor
+ , Policy arg_policy
+ , const ReducerType& reducer )
+ : m_functor( arg_functor )
+ , m_policy( arg_policy )
+ , m_reducer( reducer )
+ , m_result_ptr( reducer.result_view().data() )
+ , m_shmem_size( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
+ {
+ /*static_assert( std::is_same< typename ViewType::memory_space
+ , Kokkos::HostSpace >::value
+ , "Reduction result on Kokkos::Experimental::OpenMPTarget must be a Kokkos::View in HostSpace" );*/
+ }
+
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+
+namespace Kokkos {
+namespace Impl {
+
+ template<typename iType>
+ struct TeamThreadRangeBoundariesStruct<iType,OpenMPTargetExecTeamMember> {
+ typedef iType index_type;
+ const iType start;
+ const iType end;
+ const iType increment;
+
+ inline
+ TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& count):
+ start( thread_.team_rank() ),
+ end( count ),
+ increment( thread_.team_size() )
+ {}
+ inline
+ TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& begin_, const iType& end_):
+ start( begin_+thread_.team_rank() ),
+ end( end_ ),
+ increment( thread_.team_size() )
+ {}
+ };
+
+ template<typename iType>
+ struct ThreadVectorRangeBoundariesStruct<iType,OpenMPTargetExecTeamMember> {
+ typedef iType index_type;
+ const iType start;
+ const iType end;
+ const iType increment;
+
+ inline
+ ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& count):
+ start( thread_.m_vector_lane ),
+ end( count ),
+ increment( thread_.m_vector_length )
+ {}
+ inline
+ ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& begin_, const iType& end_):
+ start( begin_+thread_.m_vector_lane ),
+ end( end_ ),
+ increment( thread_.m_vector_length )
+ {}
+ };
+
+ template<typename iType>
+ KOKKOS_INLINE_FUNCTION
+ Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+ TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+ return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,count);
+ }
+
+ template<typename iType>
+ KOKKOS_INLINE_FUNCTION
+ Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+ TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+ return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
+ }
+
+ template<typename iType>
+ KOKKOS_INLINE_FUNCTION
+ Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >
+ ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) {
+ return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember >(thread,count);
+ }
+
+ template<typename iType>
+ KOKKOS_INLINE_FUNCTION
+ Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>
+ ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) {
+ return Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::OpenMPTargetExecTeamMember>(thread,begin,end);
+ }
+
+}
+
+}
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* KOKKOS_OPENMPTARGET_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9c8b90637755a7d96c6f1182f35fc73e248b57ef
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.cpp
@@ -0,0 +1,329 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+
+#if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( KOKKOS_ENABLE_TASKPOLICY )
+
+#include <impl/Kokkos_TaskQueue_impl.hpp>
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template class TaskQueue< Kokkos::Experimental::OpenMPTarget > ;
+
+//----------------------------------------------------------------------------
+
+TaskExec< Kokkos::Experimental::OpenMPTarget >::
+TaskExec()
+ : m_self_exec( 0 )
+ , m_team_exec( 0 )
+ , m_sync_mask( 0 )
+ , m_sync_value( 0 )
+ , m_sync_step( 0 )
+ , m_group_rank( 0 )
+ , m_team_rank( 0 )
+ , m_team_size( 1 )
+{
+}
+
+TaskExec< Kokkos::Experimental::OpenMPTarget >::
+TaskExec( Kokkos::Impl::OpenMPTargetExec & arg_exec , int const arg_team_size )
+ : m_self_exec( & arg_exec )
+ , m_team_exec( arg_exec.pool_rev(arg_exec.pool_rank_rev() / arg_team_size) )
+ , m_sync_mask( 0 )
+ , m_sync_value( 0 )
+ , m_sync_step( 0 )
+ , m_group_rank( arg_exec.pool_rank_rev() / arg_team_size )
+ , m_team_rank( arg_exec.pool_rank_rev() % arg_team_size )
+ , m_team_size( arg_team_size )
+{
+ // This team spans
+ // m_self_exec->pool_rev( team_size * group_rank )
+ // m_self_exec->pool_rev( team_size * ( group_rank + 1 ) - 1 )
+
+ int64_t volatile * const sync = (int64_t *) m_self_exec->scratch_reduce();
+
+ sync[0] = int64_t(0) ;
+ sync[1] = int64_t(0) ;
+
+ for ( int i = 0 ; i < m_team_size ; ++i ) {
+ m_sync_value |= int64_t(1) << (8*i);
+ m_sync_mask |= int64_t(3) << (8*i);
+ }
+
+ Kokkos::memory_fence();
+}
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+void TaskExec< Kokkos::Experimental::OpenMPTarget >::team_barrier_impl() const
+{
+ if ( m_team_exec->scratch_reduce_size() < int(2 * sizeof(int64_t)) ) {
+ Kokkos::abort("TaskQueue<OpenMPTarget> scratch_reduce memory too small");
+ }
+
+ // Use team shared memory to synchronize.
+ // Alternate memory locations between barriers to avoid a sequence
+ // of barriers overtaking one another.
+
+ int64_t volatile * const sync =
+ ((int64_t *) m_team_exec->scratch_reduce()) + ( m_sync_step & 0x01 );
+
+ // This team member sets one byte within the sync variable
+ int8_t volatile * const sync_self =
+ ((int8_t *) sync) + m_team_rank ;
+
+#if 0
+fprintf( stdout
+ , "barrier group(%d) member(%d) step(%d) wait(%lx) : before(%lx)\n"
+ , m_group_rank
+ , m_team_rank
+ , m_sync_step
+ , m_sync_value
+ , *sync
+ );
+fflush(stdout);
+#endif
+
+ *sync_self = int8_t( m_sync_value & 0x03 ); // signal arrival
+
+ while ( m_sync_value != *sync ); // wait for team to arrive
+
+#if 0
+fprintf( stdout
+ , "barrier group(%d) member(%d) step(%d) wait(%lx) : after(%lx)\n"
+ , m_group_rank
+ , m_team_rank
+ , m_sync_step
+ , m_sync_value
+ , *sync
+ );
+fflush(stdout);
+#endif
+
+ ++m_sync_step ;
+
+ if ( 0 == ( 0x01 & m_sync_step ) ) { // Every other step
+ m_sync_value ^= m_sync_mask ;
+ if ( 1000 < m_sync_step ) m_sync_step = 0 ;
+ }
+}
+
+#endif
+
+//----------------------------------------------------------------------------
+
+void TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget >::execute
+ ( TaskQueue< Kokkos::Experimental::OpenMPTarget > * const queue )
+{
+ using execution_space = Kokkos::Experimental::OpenMPTarget ;
+ using queue_type = TaskQueue< execution_space > ;
+ using task_root_type = TaskBase< execution_space , void , void > ;
+ using PoolExec = Kokkos::Impl::OpenMPTargetExec ;
+ using Member = TaskExec< execution_space > ;
+
+ task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
+
+ // Required: team_size <= 8
+
+ const int team_size = PoolExec::pool_size(2); // Threads per core
+ // const int team_size = PoolExec::pool_size(1); // Threads per NUMA
+
+ if ( 8 < team_size ) {
+ Kokkos::abort("TaskQueue<OpenMPTarget> unsupported team size");
+ }
+
+#pragma omp parallel
+ {
+ PoolExec & self = *PoolExec::get_thread_omp();
+
+ Member single_exec ;
+ Member team_exec( self , team_size );
+
+ // Team shared memory
+ task_root_type * volatile * const task_shared =
+ (task_root_type **) team_exec.m_team_exec->scratch_thread();
+
+// Barrier across entire OpenMPTarget thread pool to insure initialization
+#pragma omp barrier
+
+ // Loop until all queues are empty and no tasks in flight
+
+ do {
+
+ task_root_type * task = 0 ;
+
+ // Each team lead attempts to acquire either a thread team task
+ // or a single thread task for the team.
+
+ if ( 0 == team_exec.team_rank() ) {
+
+ task = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
+
+ // Loop by priority and then type
+ for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+ for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+ task = queue_type::pop_task( & queue->m_ready[i][j] );
+ }
+ }
+ }
+
+ // Team lead broadcast acquired task to team members:
+
+ if ( 1 < team_exec.team_size() ) {
+
+ if ( 0 == team_exec.team_rank() ) *task_shared = task ;
+
+ // Fence to be sure task_shared is stored before the barrier
+ Kokkos::memory_fence();
+
+ // Whole team waits for every team member to reach this statement
+ team_exec.team_barrier();
+
+ // Fence to be sure task_shared is stored
+ Kokkos::memory_fence();
+
+ task = *task_shared ;
+ }
+
+#if 0
+fprintf( stdout
+ , "\nexecute group(%d) member(%d) task_shared(0x%lx) task(0x%lx)\n"
+ , team_exec.m_group_rank
+ , team_exec.m_team_rank
+ , uintptr_t(task_shared)
+ , uintptr_t(task)
+ );
+fflush(stdout);
+#endif
+
+ if ( 0 == task ) break ; // 0 == m_ready_count
+
+ if ( end == task ) {
+ // All team members wait for whole team to reach this statement.
+ // Is necessary to prevent task_shared from being updated
+ // before it is read by all threads.
+ team_exec.team_barrier();
+ }
+ else if ( task_root_type::TaskTeam == task->m_task_type ) {
+ // Thread Team Task
+ (*task->m_apply)( task , & team_exec );
+
+ // The m_apply function performs a barrier
+
+ if ( 0 == team_exec.team_rank() ) {
+ // team member #0 completes the task, which may delete the task
+ queue->complete( task );
+ }
+ }
+ else {
+ // Single Thread Task
+
+ if ( 0 == team_exec.team_rank() ) {
+
+ (*task->m_apply)( task , & single_exec );
+
+ queue->complete( task );
+ }
+
+ // All team members wait for whole team to reach this statement.
+ // Not necessary to complete the task.
+ // Is necessary to prevent task_shared from being updated
+ // before it is read by all threads.
+ team_exec.team_barrier();
+ }
+ } while(1);
+ }
+// END #pragma omp parallel
+
+}
+
+void TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget >::
+ iff_single_thread_recursive_execute
+ ( TaskQueue< Kokkos::Experimental::OpenMPTarget > * const queue )
+{
+ using execution_space = Kokkos::Experimental::OpenMPTarget ;
+ using queue_type = TaskQueue< execution_space > ;
+ using task_root_type = TaskBase< execution_space , void , void > ;
+ using Member = TaskExec< execution_space > ;
+
+ if ( 1 == omp_get_num_threads() ) {
+
+ task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
+
+ Member single_exec ;
+
+ task_root_type * task = end ;
+
+ do {
+
+ task = end ;
+
+ // Loop by priority and then type
+ for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) {
+ for ( int j = 0 ; j < 2 && end == task ; ++j ) {
+ task = queue_type::pop_task( & queue->m_ready[i][j] );
+ }
+ }
+
+ if ( end == task ) break ;
+
+ (*task->m_apply)( task , & single_exec );
+
+ queue->complete( task );
+
+ } while(1);
+ }
+}
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_OPENMPTARGET ) && defined( KOKKOS_ENABLE_TASKPOLICY ) */
+
+
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..91c9d67767a137bca80641b1a358d376d153ab20
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Task.hpp
@@ -0,0 +1,356 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_OPENMP_TASK_HPP
+#define KOKKOS_IMPL_OPENMP_TASK_HPP
+
+#if defined( KOKKOS_ENABLE_TASKPOLICY )
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget >
+{
+public:
+
+ using execution_space = Kokkos::Experimental::OpenMPTarget ;
+ using queue_type = Kokkos::Impl::TaskQueue< execution_space > ;
+ using task_base_type = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+
+ // Must specify memory space
+ using memory_space = Kokkos::HostSpace ;
+
+ static
+ void iff_single_thread_recursive_execute( queue_type * const );
+
+ // Must provide task queue execution function
+ static void execute( queue_type * const );
+
+ // Must provide mechanism to set function pointer in
+ // execution space from the host process.
+ template< typename FunctorType >
+ static
+ void proc_set_apply( task_base_type::function_type * ptr )
+ {
+ using TaskType = TaskBase< Kokkos::Experimental::OpenMPTarget
+ , typename FunctorType::value_type
+ , FunctorType
+ > ;
+ *ptr = TaskType::apply ;
+ }
+};
+
+extern template class TaskQueue< Kokkos::Experimental::OpenMPTarget > ;
+
+//----------------------------------------------------------------------------
+
+template<>
+class TaskExec< Kokkos::Experimental::OpenMPTarget >
+{
+private:
+
+ TaskExec( TaskExec && ) = delete ;
+ TaskExec( TaskExec const & ) = delete ;
+ TaskExec & operator = ( TaskExec && ) = delete ;
+ TaskExec & operator = ( TaskExec const & ) = delete ;
+
+
+ using PoolExec = Kokkos::Impl::OpenMPTargetExec ;
+
+ friend class Kokkos::Impl::TaskQueue< Kokkos::Experimental::OpenMPTarget > ;
+ friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Experimental::OpenMPTarget > ;
+
+ PoolExec * const m_self_exec ; ///< This thread's thread pool data structure
+ PoolExec * const m_team_exec ; ///< Team thread's thread pool data structure
+ int64_t m_sync_mask ;
+ int64_t mutable m_sync_value ;
+ int mutable m_sync_step ;
+ int m_group_rank ; ///< Which "team" subset of thread pool
+ int m_team_rank ; ///< Which thread within a team
+ int m_team_size ;
+
+ TaskExec();
+ TaskExec( PoolExec & arg_exec , int arg_team_size );
+
+ void team_barrier_impl() const ;
+
+public:
+
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+ void * team_shared() const
+ { return m_team_exec ? m_team_exec->scratch_thread() : (void*) 0 ; }
+
+ int team_shared_size() const
+ { return m_team_exec ? m_team_exec->scratch_thread_size() : 0 ; }
+
+ /**\brief Whole team enters this function call
+ * before any teeam member returns from
+ * this function call.
+ */
+ void team_barrier() const { if ( 1 < m_team_size ) team_barrier_impl(); }
+#else
+ KOKKOS_INLINE_FUNCTION void team_barrier() const {}
+ KOKKOS_INLINE_FUNCTION void * team_shared() const { return 0 ; }
+ KOKKOS_INLINE_FUNCTION int team_shared_size() const { return 0 ; }
+#endif
+
+ KOKKOS_INLINE_FUNCTION
+ int team_rank() const { return m_team_rank ; }
+
+ KOKKOS_INLINE_FUNCTION
+ int team_size() const { return m_team_size ; }
+};
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >
+TeamThreadRange
+ ( Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > & thread
+ , const iType & count )
+{
+ return Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >(thread,count);
+}
+
+template<typename iType>
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >
+TeamThreadRange
+ ( Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > & thread
+ , const iType & start
+ , const iType & end )
+{
+ return Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >(thread,start,end);
+}
+
+/** \brief Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+ * This functionality requires C++11 support.
+*/
+template<typename iType, class Lambda>
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+ ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries
+ , const Lambda& lambda
+ )
+{
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i);
+ }
+}
+
+template<typename iType, class Lambda, typename ValueType>
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+ ( const Impl::TeamThreadRangeBoundariesStruct<iType,Impl:: TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries
+ , const Lambda& lambda
+ , ValueType& initialized_result)
+{
+ int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+ ValueType result = initialized_result;
+
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i, result);
+ }
+
+ if ( 1 < loop_boundaries.thread.team_size() ) {
+
+ ValueType *shared = (ValueType*) loop_boundaries.thread.team_shared();
+
+ loop_boundaries.thread.team_barrier();
+ shared[team_rank] = result;
+
+ loop_boundaries.thread.team_barrier();
+
+ // reduce across threads to thread 0
+ if (team_rank == 0) {
+ for (int i = 1; i < loop_boundaries.thread.team_size(); i++) {
+ shared[0] += shared[i];
+ }
+ }
+
+ loop_boundaries.thread.team_barrier();
+
+ // broadcast result
+ initialized_result = shared[0];
+ }
+ else {
+ initialized_result = result ;
+ }
+}
+
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+ (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+ const Lambda & lambda,
+ const JoinType & join,
+ ValueType& initialized_result)
+{
+ int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+ ValueType result = initialized_result;
+
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i, result);
+ }
+
+ if ( 1 < loop_boundaries.thread.team_size() ) {
+ ValueType *shared = (ValueType*) loop_boundaries.thread.team_shared();
+
+ loop_boundaries.thread.team_barrier();
+ shared[team_rank] = result;
+
+ loop_boundaries.thread.team_barrier();
+
+ // reduce across threads to thread 0
+ if (team_rank == 0) {
+ for (int i = 1; i < loop_boundaries.thread.team_size(); i++) {
+ join(shared[0], shared[i]);
+ }
+ }
+
+ loop_boundaries.thread.team_barrier();
+
+ // broadcast result
+ initialized_result = shared[0];
+ }
+ else {
+ initialized_result = result ;
+ }
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+ (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+ const Lambda & lambda,
+ ValueType& initialized_result)
+{
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+ (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+ const Lambda & lambda,
+ const JoinType & join,
+ ValueType& initialized_result)
+{
+}
+
+template< typename ValueType, typename iType, class Lambda >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+ (const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+ const Lambda & lambda)
+{
+ ValueType accum = 0 ;
+ ValueType val, local_total;
+ ValueType *shared = (ValueType*) loop_boundaries.thread.team_shared();
+ int team_size = loop_boundaries.thread.team_size();
+ int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+
+ // Intra-member scan
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ local_total = 0;
+ lambda(i,local_total,false);
+ val = accum;
+ lambda(i,val,true);
+ accum += local_total;
+ }
+
+ shared[team_rank] = accum;
+ loop_boundaries.thread.team_barrier();
+
+ // Member 0 do scan on accumulated totals
+ if (team_rank == 0) {
+ for( iType i = 1; i < team_size; i+=1) {
+ shared[i] += shared[i-1];
+ }
+ accum = 0; // Member 0 set accum to 0 in preparation for inter-member scan
+ }
+
+ loop_boundaries.thread.team_barrier();
+
+ // Inter-member scan adding in accumulated totals
+ if (team_rank != 0) { accum = shared[team_rank-1]; }
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ local_total = 0;
+ lambda(i,local_total,false);
+ val = accum;
+ lambda(i,val,true);
+ accum += local_total;
+ }
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+ (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::TaskExec< Kokkos::Experimental::OpenMPTarget > >& loop_boundaries,
+ const Lambda & lambda)
+{
+}
+
+
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */
+#endif /* #ifndef KOKKOS_IMPL_OPENMP_TASK_HPP */
+
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp
index 1b92494084c10763ad60ba458888204bd2bd77a3..b91b6171477fec4168870ceb5738299b4accb545 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.cpp
@@ -41,12 +41,13 @@
//@HEADER
*/
-#include <Kokkos_Core_fwd.hpp>
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_QTHREADS )
-#include <stdio.h>
-#include <stdlib.h>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <cstdio>
+#include <cstdlib>
#include <iostream>
#include <sstream>
#include <utility>
@@ -215,6 +216,8 @@ void Qthreads::fence()
int Qthreads::shepherd_size() const { return Impl::s_number_shepherds; }
int Qthreads::shepherd_worker_size() const { return Impl::s_number_workers_per_shepherd; }
+const char* Qthreads::name() { return "Qthreads"; }
+
} // namespace Kokkos
//----------------------------------------------------------------------------
@@ -516,4 +519,7 @@ QthreadsTeamPolicyMember::QthreadsTeamPolicyMember( const QthreadsTeamPolicyMemb
} // namespace Kokkos
+#else
+void KOKKOS_SRC_QTHREADS_EXEC_PREVENT_LINK_ERROR() {}
#endif // #if defined( KOKKOS_ENABLE_QTHREADS )
+
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
index 64856eb99e014272fd92f638e2d7f312d3039120..c3b773e073deb8f60f12eb4a89978617768154af 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_QthreadsExec.hpp
@@ -44,6 +44,9 @@
#ifndef KOKKOS_QTHREADSEXEC_HPP
#define KOKKOS_QTHREADSEXEC_HPP
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS )
+
#include <impl/Kokkos_spinwait.hpp>
//----------------------------------------------------------------------------
@@ -637,4 +640,6 @@ public:
//----------------------------------------------------------------------------
+#endif
#endif // #define KOKKOS_QTHREADSEXEC_HPP
+
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
index 9f996075403f7cdd06fddfcb60d829dfab64bf0a..b45c7114a37db8a869feeb025d388cb62cad86b7 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp
@@ -44,6 +44,9 @@
#ifndef KOKKOS_QTHREADS_PARALLEL_HPP
#define KOKKOS_QTHREADS_PARALLEL_HPP
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS )
+
#include <vector>
#include <Kokkos_Parallel.hpp>
@@ -724,4 +727,6 @@ void single(const Impl::ThreadSingleStruct<Impl::QthreadsTeamPolicyMember>& sing
} // namespace Kokkos
+#endif
#endif /* #define KOKKOS_QTHREADS_PARALLEL_HPP */
+
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp
index 614a2c03f03e8c9cfbd15653295a254a350fb25a..3a1493a848c96dc5bfce9e87672dc14773928683 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.cpp
@@ -41,10 +41,10 @@
//@HEADER
*/
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
+#include <Kokkos_Core.hpp>
#include <impl/Kokkos_TaskQueue_impl.hpp>
//----------------------------------------------------------------------------
@@ -314,7 +314,7 @@ void TaskQueueSpecialization< Kokkos::Qthreads >::
}} /* namespace Kokkos::Impl */
//----------------------------------------------------------------------------
-
+#else
+void KOKKOS_SRC_QTHREADS_TASK_PREVENT_LINK_ERROR() {}
#endif /* #if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY ) */
-
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp
index 836452dde93767f172e47d2c19f74498e4dde246..4d393a6ed3bf921ec7d81abb8a84d61c2381befd 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Task.hpp
@@ -44,7 +44,8 @@
#ifndef KOKKOS_IMPL_QTHREADS_TASK_HPP
#define KOKKOS_IMPL_QTHREADS_TASK_HPP
-#if defined( KOKKOS_ENABLE_TASKPOLICY )
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old
index aa159cff6a5211d721a7b6beb31a5969851d080d..a59afb2881e9f6771f8b9808af07ed6f54e25496 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.cpp.old
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,20 +36,22 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
// Experimental unified task-data parallel manycore LDRD.
-#include <Kokkos_Core_fwd.hpp>
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_QTHREADS )
-#include <stdio.h>
+#include <Kokkos_Core_fwd.hpp>
+
+#include <cstdio>
+#include <cstdlib>
-#include <stdlib.h>
#include <stdexcept>
#include <iostream>
#include <sstream>
@@ -448,7 +450,7 @@ TaskPolicy< Kokkos::Qthreads >::
TaskPolicy
( const unsigned /* arg_task_max_count */
, const unsigned /* arg_task_max_size */
- , const unsigned arg_task_default_dependence_capacity
+ , const unsigned arg_task_default_dependence_capacity
, const unsigned arg_task_team_size
)
: m_default_dependence_capacity( arg_task_default_dependence_capacity )
@@ -484,5 +486,8 @@ void wait( Kokkos::Experimental::TaskPolicy< Kokkos::Qthreads > & policy )
} // namespace Experimental
} // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_QTHREADS_KOKKOS_QTHREADS_TASKPOLICY_PREVENT_LINK_ERROR() {}
#endif // #if defined( KOKKOS_ENABLE_TASKDAG )
#endif // #if defined( KOKKOS_ENABLE_QTHREADS )
+
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old
index 1e5a4dc593cc6de9fff9d2a762b4f864c6c12e9c..adb6859763d39fbded63fdf476a6b04f639241cf 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskPolicy.hpp.old
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -46,6 +46,9 @@
#ifndef KOKKOS_QTHREADS_TASKSCHEDULER_HPP
#define KOKKOS_QTHREADS_TASKSCHEDULER_HPP
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
#include <string>
#include <typeinfo>
#include <stdexcept>
@@ -69,7 +72,6 @@
#include <impl/Kokkos_FunctorAdapter.hpp>
-#if defined( KOKKOS_ENABLE_TASKDAG )
//----------------------------------------------------------------------------
@@ -505,7 +507,7 @@ public:
template< class ValueType >
const Future< ValueType , execution_space > &
- spawn( const Future< ValueType , execution_space > & f
+ spawn( const Future< ValueType , execution_space > & f
, const bool priority = false ) const
{
#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
@@ -632,7 +634,7 @@ public:
}
template< class FunctorType >
- void respawn( FunctorType * task_functor
+ void respawn( FunctorType * task_functor
, const bool priority = false ) const
{
#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp
index 55235cd6d27a9df0e40bd28dff8caa13df94073e..f832e708794e64815b3eff2928d8a340e0991d45 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue.hpp
@@ -41,7 +41,11 @@
//@HEADER
*/
-#if defined( KOKKOS_ENABLE_TASKPOLICY )
+#ifndef KOKKOS_QTHREADS_TASKQUEUE_HPP
+#define KOKKOS_QTHREADS_TASKQUEUE_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
@@ -60,7 +64,7 @@ private:
using execution_space = Kokkos::Qthread ;
using memory_space = Kokkos::HostSpace
using device_type = Kokkos::Device< execution_space, memory_space > ;
- using memory_pool = Kokkos::Experimental::MemoryPool< device_type > ;
+ using memory_pool = Kokkos::MemoryPool< device_type > ;
using task_root_type = Kokkos::Impl::TaskBase< execution_space, void, void > ;
friend class Kokkos::TaskScheduler< execution_space > ;
@@ -317,3 +321,5 @@ public:
//----------------------------------------------------------------------------
#endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */
+#endif // KOKKOS_QTHREADS_TASKQUEUE_HPP
+
diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp
index 4a9190c731c6034724b63094c55967de78caab64..33411775443682a41df3e93e2b64836d95801609 100644
--- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp
+++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_TaskQueue_impl.hpp
@@ -41,7 +41,11 @@
//@HEADER
*/
-#if defined( KOKKOS_ENABLE_TASKPOLICY )
+#ifndef KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP
+#define KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP
+
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_QTHREADS ) && defined( KOKKOS_ENABLE_TASKPOLICY )
namespace Kokkos {
namespace Impl {
@@ -433,4 +437,5 @@ fflush(stdout);
#endif /* #if defined( KOKKOS_ENABLE_TASKPOLICY ) */
+#endif // KOKKOS_QTHREADS_TASKQUEUE_IMPL_HPP
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
index b1f53489f432ba093ea2222b16c88ee68e005374..4c805310cc38ca8cabcadb431939150354018427 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -41,11 +41,13 @@
//@HEADER
*/
-#include <Kokkos_Core_fwd.hpp>
-#if defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_WINTHREAD )
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
+#include <Kokkos_Core_fwd.hpp>
-#include <stdint.h>
+#include <cstdint>
#include <limits>
#include <utility>
#include <iostream>
@@ -512,8 +514,8 @@ void ThreadsExec::print_configuration( std::ostream & s , const bool detail )
s << "Kokkos::Threads" ;
-#if defined( KOKKOS_ENABLE_PTHREAD )
- s << " KOKKOS_ENABLE_PTHREAD" ;
+#if defined( KOKKOS_ENABLE_THREADS )
+ s << " KOKKOS_ENABLE_THREADS" ;
#endif
#if defined( KOKKOS_ENABLE_HWLOC )
s << " hwloc[" << numa_count << "x" << cores_per_numa << "x" << threads_per_core << "]" ;
@@ -817,10 +819,12 @@ int Threads::thread_pool_rank()
}
#endif
+const char* Threads::name() { return "Threads"; }
} /* namespace Kokkos */
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
-
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_WINTHREAD ) */
+#else
+void KOKKOS_CORE_SRC_THREADS_EXEC_PREVENT_LINK_ERROR() {}
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
index a6db02ebac84b96a736519a22a537bdc53ea6b1a..74de3a2596f26bd399eb3eb9c4be2caa46362160 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
@@ -44,7 +44,10 @@
#ifndef KOKKOS_THREADSEXEC_HPP
#define KOKKOS_THREADSEXEC_HPP
-#include <stdio.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
+#include <cstdio>
#include <utility>
#include <impl/Kokkos_spinwait.hpp>
@@ -626,6 +629,6 @@ inline void Threads::fence()
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
-
+#endif
#endif /* #define KOKKOS_THREADSEXEC_HPP */
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
index 41493a5a2049b97a315baf5b64c94e0949e3fa71..288dab2bacace135bf87579082cfe7aa66640d17 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec_base.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,18 +36,16 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <Kokkos_Core_fwd.hpp>
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_PTHREAD )
+#include <Kokkos_Core_fwd.hpp>
/* Standard 'C' Linux libraries */
#include <pthread.h>
@@ -154,6 +152,8 @@ void ThreadsExec::wait_yield( volatile int & flag , const int value )
#elif defined( KOKKOS_ENABLE_WINTHREAD )
+#include <Kokkos_Core_fwd.hpp>
+
/* Windows libraries */
#include <winsock2.h>
#include <windows.h>
@@ -247,9 +247,7 @@ void ThreadsExec::wait_yield( volatile int & flag , const int value ) {}
} // namespace Impl
} // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_THREADS_EXEC_BASE_PREVENT_LINK_ERROR() {}
#endif /* end #elif defined( KOKKOS_ENABLE_WINTHREAD ) */
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
index 701495428193148f0efaf8dbf1cdededabd66460..c12019413b084cf92a043bd794f5be0ac209c77b 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
@@ -44,7 +44,10 @@
#ifndef KOKKOS_THREADSTEAM_HPP
#define KOKKOS_THREADSTEAM_HPP
-#include <stdio.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
+#include <cstdio>
#include <utility>
#include <impl/Kokkos_spinwait.hpp>
@@ -173,7 +176,9 @@ public:
}
template< typename Type >
- KOKKOS_INLINE_FUNCTION Type team_reduce( const Type & value ) const
+ KOKKOS_INLINE_FUNCTION
+ typename std::enable_if< !Kokkos::is_reducer< Type >::value , Type>::type
+ team_reduce( const Type & value ) const
#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
{ return Type(); }
#else
@@ -202,6 +207,55 @@ public:
}
#endif
+ template< typename ReducerType >
+ KOKKOS_INLINE_FUNCTION
+ typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+ #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+ team_reduce( const ReducerType & ) const
+ {}
+ #else
+ team_reduce( const ReducerType & reducer ) const
+ {
+ typedef typename ReducerType::value_type value_type;
+ // Make sure there is enough scratch space:
+ typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
+ , value_type , void >::type type ;
+
+ if ( 0 == m_exec ) return ;
+
+ type * const local_value = ((type*) m_exec->scratch_memory());
+
+ // Set this thread's contribution
+ *local_value = reducer.reference() ;
+
+ // Fence to make sure the base team member has access:
+ memory_fence();
+
+ if ( team_fan_in() ) {
+ // The last thread to synchronize returns true, all other threads wait for team_fan_out()
+ type * const team_value = ((type*) m_team_base[0]->scratch_memory());
+
+ // Join to the team value:
+ for ( int i = 1 ; i < m_team_size ; ++i ) {
+ reducer.join( *team_value , *((type*) m_team_base[i]->scratch_memory()) );
+ }
+
+ // Team base thread may "lap" member threads so copy out to their local value.
+ for ( int i = 1 ; i < m_team_size ; ++i ) {
+ *((type*) m_team_base[i]->scratch_memory()) = *team_value ;
+ }
+
+ // Fence to make sure all team members have access
+ memory_fence();
+ }
+
+ team_fan_out();
+
+ // Value was changed by the team base
+ reducer.reference() = *((type volatile const *) local_value);
+ }
+ #endif
+
template< class ValueType, class JoinOp >
KOKKOS_INLINE_FUNCTION ValueType
team_reduce( const ValueType & value
@@ -760,7 +814,8 @@ void parallel_for(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::Thread
* val is performed and put into result. This functionality requires C++11 support.*/
template< typename iType, class Lambda, typename ValueType >
KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
+typename std::enable_if< !Kokkos::is_reducer< ValueType >::value >::type
+parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
const Lambda & lambda, ValueType& result) {
result = ValueType();
@@ -774,6 +829,21 @@ void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::Thr
result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd<ValueType>());
}
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember>& loop_boundaries,
+ const Lambda & lambda, const ReducerType& reducer) {
+
+ reducer.init(reducer.reference());
+
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i,reducer.reference());
+ }
+
+ loop_boundaries.thread.team_reduce(reducer);
+}
+
/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
*
* The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
@@ -822,17 +892,26 @@ void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::Thre
* val is performed and put into result. This functionality requires C++11 support.*/
template< typename iType, class Lambda, typename ValueType >
KOKKOS_INLINE_FUNCTION
-void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+typename std::enable_if< !Kokkos::is_reducer< ValueType >::value >::type
+parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
loop_boundaries, const Lambda & lambda, ValueType& result) {
result = ValueType();
-#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-#pragma ivdep
-#endif
for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
lambda(i,result);
}
}
+template< typename iType, class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::ThreadsExecTeamMember >&
+ loop_boundaries, const Lambda & lambda, const ReducerType& reducer) {
+ reducer.init(reducer.reference());
+ for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+ lambda(i,reducer.reference());
+ }
+}
+
/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
*
* The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
@@ -915,6 +994,6 @@ void single(const Impl::ThreadSingleStruct<Impl::ThreadsExecTeamMember>& single_
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
-
+#endif
#endif /* #define KOKKOS_THREADSTEAM_HPP */
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
index 69350f285d9b781e623d432536ee01a39d38828f..0ee0cd3280a549447bc3cfa1b55be607eaafc3df 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,8 +44,11 @@
#ifndef KOKKOS_THREADS_PARALLEL_HPP
#define KOKKOS_THREADS_PARALLEL_HPP
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_THREADS )
+
#include <vector>
-#include <iostream>
+#include <iostream>
#include <Kokkos_Parallel.hpp>
@@ -83,7 +86,7 @@ private:
exec_range( const FunctorType & functor
, const Member ibeg , const Member iend )
{
- #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+ #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
#pragma ivdep
#endif
@@ -99,7 +102,7 @@ private:
, const Member ibeg , const Member iend )
{
const TagType t{} ;
- #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+ #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
#pragma ivdep
#endif
@@ -308,7 +311,7 @@ private:
, const Member & ibeg , const Member & iend
, reference_type update )
{
- #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+ #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
#pragma ivdep
#endif
@@ -325,7 +328,7 @@ private:
, reference_type update )
{
const TagType t{} ;
- #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+ #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
#pragma ivdep
#endif
@@ -348,7 +351,7 @@ private:
const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
ParallelReduce::template exec_range< WorkTag >
- ( self.m_functor , range.begin() , range.end()
+ ( self.m_functor , range.begin() , range.end()
, ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() ) );
exec.template fan_in_reduce< ReducerTypeFwd , WorkTag >( ReducerConditional::select(self.m_functor , self.m_reducer) );
@@ -428,7 +431,7 @@ public:
: m_functor( arg_functor )
, m_policy( arg_policy )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().data() )
+ , m_result_ptr( reducer.view().data() )
{
/*static_assert( std::is_same< typename ViewType::memory_space
, Kokkos::HostSpace >::value
@@ -543,7 +546,7 @@ public:
: m_functor( arg_functor )
, m_policy( arg_policy )
, m_reducer( reducer )
- , m_result_ptr( reducer.result_view().data() )
+ , m_result_ptr( reducer.view().data() )
, m_shared( arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , arg_policy.team_size() ) )
{
/*static_assert( std::is_same< typename ViewType::memory_space
@@ -584,7 +587,7 @@ private:
, const Member & ibeg , const Member & iend
, reference_type update , const bool final )
{
- #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+ #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
#pragma ivdep
#endif
@@ -601,7 +604,7 @@ private:
, reference_type update , const bool final )
{
const TagType t{} ;
- #if defined( KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION ) && \
+ #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
#pragma ivdep
#endif
@@ -654,5 +657,6 @@ public:
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
+#endif
#endif /* #define KOKKOS_THREADS_PARALLEL_HPP */
diff --git a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
index c4db3e15ef4593422eca54ab5d295f5469d3a5ad..77a1e8754da77dd2146635c285b6162f8aca3e5f 100644
--- a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
+++ b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
@@ -44,24 +44,20 @@
#ifndef KOKKOS_HOST_EXP_ITERATE_TILE_HPP
#define KOKKOS_HOST_EXP_ITERATE_TILE_HPP
-#include <iostream>
-#include <algorithm>
-#include <stdio.h>
-
#include <Kokkos_Macros.hpp>
-
-#if defined(KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION) && defined(KOKKOS_HAVE_PRAGMA_IVDEP) && !defined(__CUDA_ARCH__)
+#if defined(KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION) && defined(KOKKOS_HAVE_PRAGMA_IVDEP) && !defined(__CUDA_ARCH__)
#define KOKKOS_MDRANGE_IVDEP
#endif
-
#ifdef KOKKOS_MDRANGE_IVDEP
#define KOKKOS_ENABLE_IVDEP_MDRANGE _Pragma("ivdep")
#else
#define KOKKOS_ENABLE_IVDEP_MDRANGE
#endif
-
+#include <iostream>
+#include <algorithm>
+#include <cstdio>
namespace Kokkos { namespace Experimental { namespace Impl {
@@ -243,7 +239,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
KOKKOS_ENABLE_IVDEP_MDRANGE \
for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
APPLY( func, i0 + m_offset[0] ) \
- }
+ }
#define LOOP_LAYOUT_2( func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -255,7 +251,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
LOOP_R_1( func, type, m_offset, extent, 1 , i1 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_3( func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -267,7 +263,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
LOOP_R_2( func, type, m_offset, extent, 1 , i2 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_4( func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -279,7 +275,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
LOOP_R_3( func, type, m_offset, extent, 1 , i3 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_5( func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -291,7 +287,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
LOOP_R_4( func, type, m_offset, extent, 1 , i4 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_6( func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -303,7 +299,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
LOOP_R_5( func, type, m_offset, extent, 1 , i5 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_7( func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -315,7 +311,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
LOOP_R_6( func, type, m_offset, extent, 1 , i6 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_8( func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -327,7 +323,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
LOOP_R_7( func, type, m_offset, extent, 1 , i7 + m_offset[0] ) \
} \
- }
+ }
// Partial vs Full Tile
#define TILE_LOOP_1( func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -459,7 +455,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
KOKKOS_ENABLE_IVDEP_MDRANGE \
for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
APPLY_REDUX( val, func, i0 + m_offset[0] ) \
- }
+ }
#define LOOP_LAYOUT_2_REDUX( val, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -471,7 +467,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
LOOP_R_1_REDUX( val, func, type, m_offset, extent, 1 , i1 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_3_REDUX( val, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -483,7 +479,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
LOOP_R_2_REDUX( val, func, type, m_offset, extent, 1 , i2 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_4_REDUX( val, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -495,7 +491,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
LOOP_R_3_REDUX( val, func, type, m_offset, extent, 1 , i3 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_5_REDUX( val, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -507,7 +503,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
LOOP_R_4_REDUX( val, func, type, m_offset, extent, 1 , i4 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_6_REDUX( val, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -519,7 +515,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
LOOP_R_5_REDUX( val, func, type, m_offset, extent, 1 , i5 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_7_REDUX( val, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -531,7 +527,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
LOOP_R_6_REDUX( val, func, type, m_offset, extent, 1 , i6 + m_offset[0] ) \
} \
- }
+ }
#define LOOP_LAYOUT_8_REDUX( val, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -543,7 +539,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
LOOP_R_7_REDUX( val, func, type, m_offset, extent, 1 , i7 + m_offset[0] ) \
} \
- }
+ }
// Partial vs Full Tile
#define TILE_LOOP_1_REDUX( val, func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -676,7 +672,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
KOKKOS_ENABLE_IVDEP_MDRANGE \
for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
TAGGED_APPLY( tag, func, i0 + m_offset[0] ) \
- }
+ }
#define TAGGED_LOOP_LAYOUT_2( tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -688,7 +684,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
TAGGED_LOOP_R_1( tag, func, type, m_offset, extent, 1 , i1 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_3( tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -700,7 +696,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
TAGGED_LOOP_R_2( tag, func, type, m_offset, extent, 1 , i2 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_4( tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -712,7 +708,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
TAGGED_LOOP_R_3( tag, func, type, m_offset, extent, 1 , i3 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_5( tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -724,7 +720,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
TAGGED_LOOP_R_4( tag, func, type, m_offset, extent, 1 , i4 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_6( tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -736,7 +732,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
TAGGED_LOOP_R_5( tag, func, type, m_offset, extent, 1 , i5 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_7( tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -748,7 +744,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
TAGGED_LOOP_R_6( tag, func, type, m_offset, extent, 1 , i6 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_8( tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -760,7 +756,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
TAGGED_LOOP_R_7( tag, func, type, m_offset, extent, 1 , i7 + m_offset[0] ) \
} \
- }
+ }
// Partial vs Full Tile
#define TAGGED_TILE_LOOP_1( tag, func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -892,7 +888,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
KOKKOS_ENABLE_IVDEP_MDRANGE \
for( type i0 = (type)0; i0 < static_cast<type>(extent[0]); ++i0) { \
TAGGED_APPLY_REDUX( val, tag, func, i0 + m_offset[0] ) \
- }
+ }
#define TAGGED_LOOP_LAYOUT_2_REDUX( val, tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -904,7 +900,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i1 = (type)0; i1 < static_cast<type>(extent[0]); ++i1) { \
TAGGED_LOOP_R_1_REDUX( val, tag, func, type, m_offset, extent, 1 , i1 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_3_REDUX( val, tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -916,7 +912,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i2 = (type)0; i2 < static_cast<type>(extent[0]); ++i2) { \
TAGGED_LOOP_R_2_REDUX( val, tag, func, type, m_offset, extent, 1 , i2 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_4_REDUX( val, tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -928,7 +924,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i3 = (type)0; i3 < static_cast<type>(extent[0]); ++i3) { \
TAGGED_LOOP_R_3_REDUX( val, tag, func, type, m_offset, extent, 1 , i3 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_5_REDUX( val, tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -940,7 +936,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i4 = (type)0; i4 < static_cast<type>(extent[0]); ++i4) { \
TAGGED_LOOP_R_4_REDUX( val, tag, func, type, m_offset, extent, 1 , i4 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_6_REDUX( val, tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -952,7 +948,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i5 = (type)0; i5 < static_cast<type>(extent[0]); ++i5) { \
TAGGED_LOOP_R_5_REDUX( val, tag, func, type, m_offset, extent, 1 , i5 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_7_REDUX( val, tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -964,7 +960,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i6 = (type)0; i6 < static_cast<type>(extent[0]); ++i6) { \
TAGGED_LOOP_R_6_REDUX( val, tag, func, type, m_offset, extent, 1 , i6 + m_offset[0] ) \
} \
- }
+ }
#define TAGGED_LOOP_LAYOUT_8_REDUX( val, tag, func, type, is_left, m_offset, extent, rank ) \
if (is_left) { \
@@ -976,7 +972,7 @@ namespace Kokkos { namespace Experimental { namespace Impl {
for( type i7 = (type)0; i7 < static_cast<type>(extent[0]); ++i7) { \
TAGGED_LOOP_R_7_REDUX( val, tag, func, type, m_offset, extent, 1 , i7 + m_offset[0] ) \
} \
- }
+ }
// Partial vs Full Tile
#define TAGGED_TILE_LOOP_1_REDUX( val, tag, func, type, is_left, cond, m_offset, extent_full, extent_partial, rank ) \
@@ -1321,8 +1317,8 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
}
else {
is_full_tile = false ;
- partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
- : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
+ partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
+ : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
: (m_rp.m_upper[i] - m_rp.m_lower[i]) ; // when single tile encloses range
}
}
@@ -1332,7 +1328,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
template <int Rank>
- struct RankTag
+ struct RankTag
{
typedef RankTag type;
enum { value = (int)Rank };
@@ -1343,13 +1339,13 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
inline
void
operator()(IType tile_idx) const
- {
+ {
point_type m_offset;
point_type m_tiledims;
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1361,13 +1357,13 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
}
//Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
- const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+ const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
Tile_Loop_Type< RP::rank, (RP::inner_direction == RP::Left), index_type, Tag >::apply( m_func, full_tile, m_offset, m_rp.m_tile, m_tiledims );
}
-#else
+#else
template <typename IType>
inline
void
@@ -1384,7 +1380,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1396,7 +1392,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
}
//Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
- const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+ const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
if (RP::inner_direction == RP::Left) {
if ( full_tile ) {
@@ -1437,7 +1433,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1490,7 +1486,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1543,7 +1539,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1596,7 +1592,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1649,7 +1645,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1702,7 +1698,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1804,8 +1800,8 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
}
else {
is_full_tile = false ;
- partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
- : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
+ partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
+ : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
: (m_rp.m_upper[i] - m_rp.m_lower[i]) ; // when single tile encloses range
}
}
@@ -1815,7 +1811,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
template <int Rank>
- struct RankTag
+ struct RankTag
{
typedef RankTag type;
enum { value = (int)Rank };
@@ -1827,13 +1823,13 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
inline
void
operator()(IType tile_idx) const
- {
+ {
point_type m_offset;
point_type m_tiledims;
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1845,13 +1841,13 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
}
//Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
- const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+ const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
Tile_Loop_Type< RP::rank, (RP::inner_direction == RP::Left), index_type, Tag >::apply( m_v, m_func, full_tile, m_offset, m_rp.m_tile, m_tiledims );
}
-#else
+#else
template <typename IType>
inline
void
@@ -1869,7 +1865,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1881,7 +1877,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
}
//Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
- const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+ const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
if (RP::inner_direction == RP::Left) {
if ( full_tile ) {
@@ -1922,7 +1918,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -1975,7 +1971,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -2028,7 +2024,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -2081,7 +2077,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -2134,7 +2130,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -2187,7 +2183,7 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
if (RP::outer_direction == RP::Left) {
for (int i=0; i<RP::rank; ++i) {
- m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+ m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
tile_idx /= m_rp.m_tile_end[i];
}
}
@@ -2352,5 +2348,5 @@ struct MDFunctor< MDRange, Functor, void >
} } } //end namespace Kokkos::Experimental::Impl
-
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
index 0246a7b9af8f968fe6295bfad20f765265049906..c5685c5b624c6da721b3f91877e655c582f36d2d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
@@ -195,3 +195,4 @@ struct PolicyTraits
#endif //KOKKOS_IMPL_ANALYZE_POLICY_HPP
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp
index f89af396309f8a51e63694be860740a421a719b4..ea2c90a9e3fc3cb33976ab217ca461d3beca1a69 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Assembly.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,10 +36,12 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_ASSEMBLY_HPP )
#define KOKKOS_ATOMIC_ASSEMBLY_HPP
namespace Kokkos {
@@ -110,3 +112,4 @@ namespace Impl {
}
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
index da31e0c2cc040ff087f7b63b416640d4bff1a26b..010b15064ee3ebed2cf92ac3e25ab312a3c279bc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
@@ -41,6 +41,7 @@
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP )
#define KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
index 962a5a17a33b8460d3fca657219b7786762cf0e8..127de528f5303a56da4c0eb25d1012181aa0e598 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
@@ -41,6 +41,7 @@
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_DECREMENT_HPP )
#define KOKKOS_ATOMIC_DECREMENT_HPP
@@ -117,3 +118,4 @@ void atomic_decrement(volatile T* a) {
} // End of namespace Kokkos
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
index 428b792853ab4d1570d8cbcafee764e15698b1f6..a1ff47abce66737b6f3875a9e87019d428ab377d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
@@ -41,6 +41,7 @@
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_EXCHANGE_HPP )
#define KOKKOS_ATOMIC_EXCHANGE_HPP
@@ -356,5 +357,3 @@ void atomic_assign( volatile T * const dest , const T val )
#endif
-//----------------------------------------------------------------------------
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
index d6bc953ab29507583acf41bef65b5202ce99937c..860c8e0e4347d66f9fd2a9714c0effe0322e14f4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
@@ -41,6 +41,7 @@
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_ADD_HPP )
#define KOKKOS_ATOMIC_FETCH_ADD_HPP
@@ -279,6 +280,7 @@ T atomic_fetch_add( volatile T * const dest ,
{
while( !Impl::lock_address_host_space( (void*) dest ) );
T return_val = *dest;
+
// Don't use the following line of code here:
//
//const T tmp = *dest = return_val + val;
@@ -292,6 +294,7 @@ T atomic_fetch_add( volatile T * const dest ,
const T tmp = *dest;
(void) tmp;
Impl::unlock_address_host_space( (void*) dest );
+
return return_val;
}
//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
index 334272bc7cf04873d58270ffa5ea0cabfbbe5202..83f5b2a5aadb001115748209d9c098429fb1afff 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,12 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_AND_HPP )
#define KOKKOS_ATOMIC_FETCH_AND_HPP
@@ -124,4 +125,3 @@ void atomic_and(volatile T * const dest, const T src) {
#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
index 75931d826d2a61dfc56b517be3fdd43d59e9f2f2..8c73b4c3ef3ec55c12efe1653385ddd47f1bbbdc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,12 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_OR_HPP )
#define KOKKOS_ATOMIC_FETCH_OR_HPP
@@ -124,4 +125,3 @@ void atomic_or(volatile T * const dest, const T src) {
#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
index 7ce4112705b2b66aced2023062b2cc3b842bd7b8..504731d3a2f19529ec9be97b7709638ed38a9bb8 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,11 +36,12 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_SUB_HPP )
#define KOKKOS_ATOMIC_FETCH_SUB_HPP
@@ -238,4 +239,3 @@ void atomic_sub(volatile T * const dest, const T src) {
#include<impl/Kokkos_Atomic_Assembly.hpp>
#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
index 527e1bb4e334e7a9e83a0021061f07fd5900db18..65578156d5be52232785d93744c9025c814bd6a8 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,10 +36,12 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
+
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_GENERIC_HPP )
#define KOKKOS_ATOMIC_GENERIC_HPP
#include <Kokkos_Macros.hpp>
@@ -424,6 +426,6 @@ T atomic_rshift_fetch(volatile T * const dest, const unsigned int val) {
return Impl::atomic_oper_fetch(Impl::RShiftOper<T,const unsigned int>(),dest,val);
}
-
-}
+} // namespace Kokkos
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
index 2894a45f0b2e30ab78e229c16f37409b38fd4179..2985fad95ebb29d434095d94cbf41fc2e7c3d3c2 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
@@ -41,6 +41,7 @@
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_INCREMENT_HPP )
#define KOKKOS_ATOMIC_INCREMENT_HPP
@@ -115,3 +116,4 @@ void atomic_increment(volatile T* a) {
} // End of namespace Kokkos
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
index 6e48faa6948e808c3460b4408ebb85a75617d035..5b555e51a3dc10faf9537aa63033a5aa2e7762cc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_View.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -428,3 +428,4 @@ struct Kokkos_Atomic_is_only_allowed_with_32bit_and_64bit_scalars<8> {
}} // namespace Kokkos::Impl
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp
index 14066e8be25f42e7a33b2f9261d90769dff6060d..ea6807a2e97f8f90c1c5df53ec12bc9fc0072563 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Windows.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,12 +36,13 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
#ifndef KOKKOS_ATOMIC_WINDOWS_HPP
#define KOKKOS_ATOMIC_WINDOWS_HPP
+
#ifdef _WIN32
#define NOMINMAX
diff --git a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
index 7d7fd3d1334901f1cc57e554f6c46f7f17ca09c4..df16b3738b7abfea350ca4375c4b0e84973877b4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
@@ -45,12 +45,38 @@
#define KOKKOS_BITOPS_HPP
#include <Kokkos_Macros.hpp>
-#include <stdint.h>
+#include <cstdint>
#include <climits>
namespace Kokkos {
namespace Impl {
+/**\brief Find first zero bit.
+ *
+ * If none then return -1 ;
+ */
+KOKKOS_FORCEINLINE_FUNCTION
+int bit_first_zero( unsigned i ) noexcept
+{
+ enum : unsigned { full = ~0u };
+
+#if defined( __CUDA_ARCH__ )
+ return full != i ? __ffs( ~i ) - 1 : -1 ;
+#elif defined( KOKKOS_COMPILER_INTEL )
+ return full != i ? _bit_scan_forward( ~i ) : -1 ;
+#elif defined( KOKKOS_COMPILER_IBM )
+ return full != i ? __cnttz4( ~i ) : -1 ;
+#elif defined( KOKKOS_COMPILER_GNU ) || defined( __GNUC__ ) || defined( __GNUG__ )
+ return full != i ? __builtin_ffs( ~i ) - 1 : -1 ;
+#else
+ int offset = -1 ;
+ if ( full != i ) {
+ for ( offset = 0 ; i & ( 1 << offset ) ; ++offset );
+ }
+ return offset ;
+#endif
+}
+
KOKKOS_FORCEINLINE_FUNCTION
int bit_scan_forward( unsigned i )
{
@@ -121,7 +147,16 @@ int bit_count( unsigned i )
#endif
}
+KOKKOS_INLINE_FUNCTION
+unsigned integral_power_of_two_that_contains( const unsigned N )
+{
+ const unsigned i = Kokkos::Impl::bit_scan_reverse( N );
+ return ( (1u << i) < N ) ? i + 1 : i ;
+}
+
+
} // namespace Impl
} // namespace Kokkos
#endif // KOKKOS_BITOPS_HPP
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp b/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp
index 8ee094675cb861f9daf2c8b054b6dbf7517b401d..79c348515be78d38315e64c3bbf69c115b05836c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_CPUDiscovery.cpp
@@ -122,3 +122,4 @@ int mpi_local_rank_on_node() {
}
}
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..92111c3c59263eeeeccdb59982febfa7755d7d62
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
@@ -0,0 +1,106 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CLOCKTIC_HPP
+#define KOKKOS_CLOCKTIC_HPP
+
+#include <Kokkos_Macros.hpp>
+#include <stdint.h>
+#include <chrono>
+
+namespace Kokkos {
+namespace Impl {
+
+/**\brief Quick query of clock register tics
+ *
+ * Primary use case is to, with low overhead,
+ * obtain a integral value that consistently varies
+ * across concurrent threads of execution within
+ * a parallel algorithm.
+ * This value is often used to "randomly" seed an
+ * attempt to acquire an indexed resource (e.g., bit)
+ * from an array of resources (e.g., bitset) such that
+ * concurrent threads will have high likelihood of
+ * having different index-seed values.
+ */
+KOKKOS_FORCEINLINE_FUNCTION
+uint64_t clock_tic(void) noexcept
+{
+#if defined( __CUDA_ARCH__ )
+
+ // Return value of 64-bit hi-res clock register.
+
+ return clock64();
+
+#elif defined( __i386__ ) || defined( __x86_64 )
+
+ // Return value of 64-bit hi-res clock register.
+
+ unsigned a = 0, d = 0;
+
+ __asm__ volatile( "rdtsc" : "=a" (a), "=d" (d) );
+
+ return ( (uint64_t) a ) | ( ( (uint64_t) d ) << 32 );
+
+#elif defined( __powerpc ) || defined( __powerpc__ ) || \
+ defined( __powerpc64__ ) || defined( __POWERPC__ ) || \
+ defined( __ppc__ ) || defined( __ppc64__ )
+
+ unsigned int cycles = 0;
+
+ asm volatile( "mftb %0" : "=r" (cycles) );
+
+ return (uint64_t) cycles;
+
+#else
+
+ return (uint64_t)
+ std::chrono::high_resolution_clock::now().time_since_epoch().count();
+
+#endif
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif // KOKKOS_CLOCKTIC_HPP
diff --git a/lib/kokkos/core/src/impl/Kokkos_ConcurrentBitset.hpp b/lib/kokkos/core/src/impl/Kokkos_ConcurrentBitset.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..8f52087caa8a6b165a43d99fbaeb9f169c7632a5
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_ConcurrentBitset.hpp
@@ -0,0 +1,357 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CONCURRENTBITSET_HPP
+#define KOKKOS_CONCURRENTBITSET_HPP
+
+#include <stdint.h>
+#include <Kokkos_Atomic.hpp>
+#include <impl/Kokkos_BitOps.hpp>
+#include <impl/Kokkos_ClockTic.hpp>
+
+namespace Kokkos {
+namespace Impl {
+
+struct concurrent_bitset {
+public:
+
+ // 32 bits per integer value
+
+ enum : uint32_t { bits_per_int_lg2 = 5 };
+ enum : uint32_t { bits_per_int_mask = ( 1 << bits_per_int_lg2 ) - 1 };
+
+ // Buffer is uint32_t[ buffer_bound ]
+ // [ uint32_t { state_header | used_count } , uint32_t bits[*] ]
+ //
+ // Maximum bit count is 33 million (1u<<25):
+ //
+ // - Maximum bit set size occupies 1 Mbyte
+ //
+ // - State header can occupy bits [30-26]
+ // which can be the bit_count_lg2
+ //
+ // - Accept at least 33 million concurrent calls to 'acquire'
+ // before risking an overflow race condition on a full bitset.
+
+ enum : uint32_t { max_bit_count_lg2 = 25 };
+ enum : uint32_t { max_bit_count = 1u << max_bit_count_lg2 };
+ enum : uint32_t { state_shift = 26 };
+ enum : uint32_t { state_used_mask = ( 1 << state_shift ) - 1 };
+ enum : uint32_t { state_header_mask = uint32_t(0x001f) << state_shift };
+
+ KOKKOS_INLINE_FUNCTION static constexpr
+ uint32_t buffer_bound_lg2( uint32_t const bit_bound_lg2 ) noexcept
+ {
+ return bit_bound_lg2 <= max_bit_count_lg2
+ ? 1 + ( 1u << ( bit_bound_lg2 > bits_per_int_lg2
+ ? bit_bound_lg2 - bits_per_int_lg2 : 0 ) )
+ : 0 ;
+ }
+
+ /**\brief Initialize bitset buffer */
+ KOKKOS_INLINE_FUNCTION static constexpr
+ uint32_t buffer_bound( uint32_t const bit_bound ) noexcept
+ {
+ return bit_bound <= max_bit_count
+ ? 1 + ( bit_bound >> bits_per_int_lg2 ) +
+ ( bit_bound & bits_per_int_mask ? 1 : 0 )
+ : 0 ;
+ }
+
+ /**\brief Claim any bit within the bitset bound.
+ *
+ * Return : ( which_bit , bit_count )
+ *
+ * if success then
+ * bit_count is the atomic-count of claimed > 0
+ * which_bit is the claimed bit >= 0
+ * else if attempt failed due to filled buffer
+ * bit_count == which_bit == -1
+ * else if attempt failed due to non-matching state_header
+ * bit_count == which_bit == -2
+ * else if attempt failed due to max_bit_count_lg2 < bit_bound_lg2
+ * or invalid state_header
+ * or (1u << bit_bound_lg2) <= bit
+ * bit_count == which_bit == -3
+ * endif
+ *
+ * Recommended to have hint
+ * bit = Kokkos::Impl::clock_tic() & ((1u<<bit_bound_lg2) - 1)
+ */
+ KOKKOS_INLINE_FUNCTION static
+ Kokkos::pair<int,int>
+ acquire_bounded_lg2( uint32_t volatile * const buffer
+ , uint32_t const bit_bound_lg2
+ , uint32_t bit = 0 /* optional hint */
+ , uint32_t const state_header = 0 /* optional header */
+ ) noexcept
+ {
+ typedef Kokkos::pair<int,int> type ;
+
+ const uint32_t bit_bound = 1 << bit_bound_lg2 ;
+ const uint32_t word_count = bit_bound >> bits_per_int_lg2 ;
+
+ if ( ( max_bit_count_lg2 < bit_bound_lg2 ) ||
+ ( state_header & ~state_header_mask ) ||
+ ( bit_bound < bit ) ) {
+ return type(-3,-3);
+ }
+
+ // Use potentially two fetch_add to avoid CAS loop.
+ // Could generate "racing" failure-to-acquire
+ // when is full at the atomic_fetch_add(+1)
+ // then a release occurs before the atomic_fetch_add(-1).
+
+ const uint32_t state = (uint32_t)
+ Kokkos::atomic_fetch_add( (volatile int *) buffer , 1 );
+
+ const uint32_t state_error =
+ state_header != ( state & state_header_mask );
+
+ const uint32_t state_bit_used = state & state_used_mask ;
+
+ if ( state_error || ( bit_bound <= state_bit_used ) ) {
+ Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+ return state_error ? type(-2,-2) : type(-1,-1);
+ }
+
+ // Do not update bit until count is visible:
+
+ Kokkos::memory_fence();
+
+ // There is a zero bit available somewhere,
+ // now find the (first) available bit and set it.
+
+ while(1) {
+
+ const uint32_t word = bit >> bits_per_int_lg2 ;
+ const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+ const uint32_t prev = Kokkos::atomic_fetch_or(buffer + word + 1, mask);
+
+ if ( ! ( prev & mask ) ) {
+ // Successfully claimed 'result.first' by
+ // atomically setting that bit.
+ return type( bit , state_bit_used + 1 );
+ }
+
+ // Failed race to set the selected bit
+ // Find a new bit to try.
+
+ const int j = Kokkos::Impl::bit_first_zero( prev );
+
+ if ( 0 <= j ) {
+ bit = ( word << bits_per_int_lg2 ) | uint32_t(j);
+ }
+ else {
+ bit =
+ ( (word+1) < word_count ? ((word+1) << bits_per_int_lg2) : 0 )
+ | ( bit & bits_per_int_mask );
+ }
+ }
+ }
+
+ /**\brief Claim any bit within the bitset bound.
+ *
+ * Return : ( which_bit , bit_count )
+ *
+ * if success then
+ * bit_count is the atomic-count of claimed > 0
+ * which_bit is the claimed bit >= 0
+ * else if attempt failed due to filled buffer
+ * bit_count == which_bit == -1
+ * else if attempt failed due to non-matching state_header
+ * bit_count == which_bit == -2
+ * else if attempt failed due to max_bit_count_lg2 < bit_bound_lg2
+ * or invalid state_header
+ * or bit_bound <= bit
+ * bit_count == which_bit == -3
+ * endif
+ *
+ * Recommended to have hint
+ * bit = Kokkos::Impl::clock_tic() % bit_bound
+ */
+ KOKKOS_INLINE_FUNCTION static
+ Kokkos::pair<int,int>
+ acquire_bounded( uint32_t volatile * const buffer
+ , uint32_t const bit_bound
+ , uint32_t bit = 0 /* optional hint */
+ , uint32_t const state_header = 0 /* optional header */
+ ) noexcept
+ {
+ typedef Kokkos::pair<int,int> type ;
+
+ if ( ( max_bit_count < bit_bound ) ||
+ ( state_header & ~state_header_mask ) ||
+ ( bit_bound <= bit ) ) {
+ return type(-3,-3);
+ }
+
+ const uint32_t word_count = bit_bound >> bits_per_int_lg2 ;
+
+ // Use potentially two fetch_add to avoid CAS loop.
+ // Could generate "racing" failure-to-acquire
+ // when is full at the atomic_fetch_add(+1)
+ // then a release occurs before the atomic_fetch_add(-1).
+
+ const uint32_t state = (uint32_t)
+ Kokkos::atomic_fetch_add( (volatile int *) buffer , 1 );
+
+ const uint32_t state_error =
+ state_header != ( state & state_header_mask );
+
+ const uint32_t state_bit_used = state & state_used_mask ;
+
+ if ( state_error || ( bit_bound <= state_bit_used ) ) {
+ Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+ return state_error ? type(-2,-2) : type(-1,-1);
+ }
+
+ // Do not update bit until count is visible:
+
+ Kokkos::memory_fence();
+
+ // There is a zero bit available somewhere,
+ // now find the (first) available bit and set it.
+
+ while(1) {
+
+ const uint32_t word = bit >> bits_per_int_lg2 ;
+ const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+ const uint32_t prev = Kokkos::atomic_fetch_or(buffer + word + 1, mask);
+
+ if ( ! ( prev & mask ) ) {
+ // Successfully claimed 'result.first' by
+ // atomically setting that bit.
+ return type( bit , state_bit_used + 1 );
+ }
+
+ // Failed race to set the selected bit
+ // Find a new bit to try.
+
+ const int j = Kokkos::Impl::bit_first_zero( prev );
+
+ if ( 0 <= j ) {
+ bit = (word << bits_per_int_lg2 ) | uint32_t(j);
+ }
+
+ if ( ( j < 0 ) || ( bit_bound <= bit ) ) {
+ bit =
+ ( (word+1) < word_count ? ((word+1) << bits_per_int_lg2) : 0 )
+ | ( bit & bits_per_int_mask );
+ }
+ }
+ }
+
+ /**\brief
+ *
+ * Requires: 'bit' previously acquired and has not yet been released.
+ *
+ * Returns:
+ * 0 <= used count after successful release
+ * -1 bit was already released
+ * -2 state_header error
+ */
+ KOKKOS_INLINE_FUNCTION static
+ int release( uint32_t volatile * const buffer
+ , uint32_t const bit
+ , uint32_t const state_header = 0 /* optional header */
+ ) noexcept
+ {
+ if ( state_header != ( state_header_mask & *buffer ) ) { return -2 ; }
+
+ const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+ const uint32_t prev =
+ Kokkos::atomic_fetch_and( buffer + ( bit >> bits_per_int_lg2 ) + 1
+ , ~mask
+ );
+
+ if ( ! ( prev & mask ) ) { return -1 ; }
+
+ // Do not update count until bit clear is visible
+ Kokkos::memory_fence();
+
+ const int count =
+ Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+
+ return ( count & state_used_mask ) - 1 ;
+ }
+
+ /**\brief
+ *
+ * Requires: Bit within bounds and not already set.
+ *
+ * Returns:
+ * 0 <= used count after successful release
+ * -1 bit was already released
+ * -2 bit or state_header error
+ */
+ KOKKOS_INLINE_FUNCTION static
+ int set( uint32_t volatile * const buffer
+ , uint32_t const bit
+ , uint32_t const state_header = 0 /* optional header */
+ ) noexcept
+ {
+ if ( state_header != ( state_header_mask & *buffer ) ) { return -2 ; }
+
+ const uint32_t mask = 1u << ( bit & bits_per_int_mask );
+ const uint32_t prev =
+ Kokkos::atomic_fetch_or( buffer + ( bit >> bits_per_int_lg2 ) + 1
+ , mask
+ );
+
+ if ( ! ( prev & mask ) ) { return -1 ; }
+
+ // Do not update count until bit clear is visible
+ Kokkos::memory_fence();
+
+ const int count =
+ Kokkos::atomic_fetch_add( (volatile int *) buffer , -1 );
+
+ return ( count & state_used_mask ) - 1 ;
+ }
+};
+
+}} // namespace Kokkos::Impl
+
+#endif /* #ifndef KOKKOS_CONCURRENTBITSET_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index 7c38430c44986d5dcffad9c03c9f587ffdc91863..f0ff6d78ec21134292d85c8fd230c549bb1a961c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -46,6 +46,7 @@
#include <cctype>
#include <cstring>
#include <iostream>
+#include <sstream>
#include <cstdlib>
//----------------------------------------------------------------------------
@@ -75,10 +76,10 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
#endif
// Protect declarations, to prevent "unused variable" warnings.
-#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET )
const int num_threads = args.num_threads;
const int use_numa = args.num_numa;
-#endif // defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_PTHREAD )
+#endif // defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS )
#if defined( KOKKOS_ENABLE_CUDA )
const int use_gpu = args.device_id;
#endif // defined( KOKKOS_ENABLE_CUDA )
@@ -103,7 +104,7 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
}
#endif
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) {
if(num_threads>0) {
@@ -135,6 +136,25 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
}
#endif
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+ if( Impl::is_same< Kokkos::Experimental::OpenMPTarget , Kokkos::DefaultExecutionSpace >::value ) {
+ if(num_threads>0) {
+ if(use_numa>0) {
+ Kokkos::Experimental::OpenMPTarget::initialize(num_threads,use_numa);
+ }
+ else {
+ Kokkos::Experimental::OpenMPTarget::initialize(num_threads);
+ }
+ } else {
+ Kokkos::Experimental::OpenMPTarget::initialize();
+ }
+ //std::cout << "Kokkos::initialize() fyi: OpenMP enabled and initialized" << std::endl ;
+ }
+ else {
+ //std::cout << "Kokkos::initialize() fyi: OpenMP enabled but not initialized" << std::endl ;
+ }
+#endif
+
#if defined( KOKKOS_ENABLE_CUDA )
if( std::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value || 0 < use_gpu ) {
if (use_gpu > -1) {
@@ -166,6 +186,13 @@ void finalize_internal( const bool all_spaces = false )
}
#endif
+#if defined( KOKKOS_ENABLE_OPENMPTARGET )
+ if( std::is_same< Kokkos::Experimental::OpenMPTarget , Kokkos::DefaultExecutionSpace >::value || all_spaces ) {
+ if(Kokkos::Experimental::OpenMPTarget::is_initialized())
+ Kokkos::Experimental::OpenMPTarget::finalize();
+ }
+#endif
+
#if defined( KOKKOS_ENABLE_OPENMP )
if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ||
@@ -175,7 +202,7 @@ void finalize_internal( const bool all_spaces = false )
}
#endif
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ||
all_spaces ) {
@@ -210,7 +237,7 @@ void fence_internal()
}
#endif
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value ||
std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) {
Kokkos::Threads::fence();
@@ -226,6 +253,39 @@ void fence_internal()
}
+bool check_arg(char const* arg, char const* expected) {
+ std::size_t arg_len = std::strlen(arg);
+ std::size_t exp_len = std::strlen(expected);
+ if (arg_len < exp_len) return false;
+ if (std::strncmp(arg, expected, exp_len) != 0) return false;
+ if (arg_len == exp_len) return true;
+ /* if expected is "--threads", ignore "--threads-for-application"
+ by checking this character ---------^
+ to see if it continues to make a longer name */
+ if (std::isalnum(arg[exp_len]) || arg[exp_len] == '-' || arg[exp_len] == '_') {
+ return false;
+ }
+ return true;
+}
+
+bool check_int_arg(char const* arg, char const* expected, int* value) {
+ if (!check_arg(arg, expected)) return false;
+ std::size_t arg_len = std::strlen(arg);
+ std::size_t exp_len = std::strlen(expected);
+ bool okay = true;
+ if (arg_len == exp_len || arg[exp_len] != '=') okay = false;
+ char const* number = arg + exp_len + 1;
+ if (!Impl::is_unsigned_int(number) || strlen(number) == 0) okay = false;
+ *value = std::atoi(number);
+ if (!okay) {
+ std::ostringstream ss;
+ ss << "Error: expecting an '=INT' after command line argument '" << expected << "'";
+ ss << ". Raised by Kokkos::initialize(int narg, char* argc[]).";
+ Impl::throw_runtime_exception( ss.str() );
+ }
+ return true;
+}
+
} // namespace
} // namespace Impl
} // namespace Kokkos
@@ -248,76 +308,31 @@ void initialize(int& narg, char* arg[])
int iarg = 0;
while (iarg < narg) {
- if ((strncmp(arg[iarg],"--kokkos-threads",16) == 0) || (strncmp(arg[iarg],"--threads",9) == 0)) {
- //Find the number of threads (expecting --threads=XX)
- if (!((strncmp(arg[iarg],"--kokkos-threads=",17) == 0) || (strncmp(arg[iarg],"--threads=",10) == 0)))
- Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--threads/--kokkos-threads'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
- char* number = strchr(arg[iarg],'=')+1;
-
- if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
- Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--threads/--kokkos-threads'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
- if((strncmp(arg[iarg],"--kokkos-threads",16) == 0) || !kokkos_threads_found)
- num_threads = atoi(number);
-
- //Remove the --kokkos-threads argument from the list but leave --threads
- if(strncmp(arg[iarg],"--kokkos-threads",16) == 0) {
- for(int k=iarg;k<narg-1;k++) {
- arg[k] = arg[k+1];
- }
- kokkos_threads_found=1;
- narg--;
- } else {
- iarg++;
+ if (Impl::check_int_arg(arg[iarg], "--kokkos-threads", &num_threads)) {
+ for(int k=iarg;k<narg-1;k++) {
+ arg[k] = arg[k+1];
}
- } else if ((strncmp(arg[iarg],"--kokkos-numa",13) == 0) || (strncmp(arg[iarg],"--numa",6) == 0)) {
- //Find the number of numa (expecting --numa=XX)
- if (!((strncmp(arg[iarg],"--kokkos-numa=",14) == 0) || (strncmp(arg[iarg],"--numa=",7) == 0)))
- Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--numa/--kokkos-numa'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
- char* number = strchr(arg[iarg],'=')+1;
-
- if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
- Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--numa/--kokkos-numa'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
- if((strncmp(arg[iarg],"--kokkos-numa",13) == 0) || !kokkos_numa_found)
- numa = atoi(number);
-
- //Remove the --kokkos-numa argument from the list but leave --numa
- if(strncmp(arg[iarg],"--kokkos-numa",13) == 0) {
- for(int k=iarg;k<narg-1;k++) {
- arg[k] = arg[k+1];
- }
- kokkos_numa_found=1;
- narg--;
- } else {
- iarg++;
+ kokkos_threads_found=1;
+ narg--;
+ } else if (!kokkos_threads_found && Impl::check_int_arg(arg[iarg], "--threads", &num_threads)) {
+ iarg++;
+ } else if (Impl::check_int_arg(arg[iarg], "--kokkos-numa", &numa)) {
+ for(int k=iarg;k<narg-1;k++) {
+ arg[k] = arg[k+1];
}
- } else if ((strncmp(arg[iarg],"--kokkos-device",15) == 0) || (strncmp(arg[iarg],"--device",8) == 0)) {
- //Find the number of device (expecting --device=XX)
- if (!((strncmp(arg[iarg],"--kokkos-device=",16) == 0) || (strncmp(arg[iarg],"--device=",9) == 0)))
- Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--device/--kokkos-device'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
- char* number = strchr(arg[iarg],'=')+1;
-
- if(!Impl::is_unsigned_int(number) || (strlen(number)==0))
- Impl::throw_runtime_exception("Error: expecting an '=INT' after command line argument '--device/--kokkos-device'. Raised by Kokkos::initialize(int narg, char* argc[]).");
-
- if((strncmp(arg[iarg],"--kokkos-device",15) == 0) || !kokkos_device_found)
- device = atoi(number);
-
- //Remove the --kokkos-device argument from the list but leave --device
- if(strncmp(arg[iarg],"--kokkos-device",15) == 0) {
- for(int k=iarg;k<narg-1;k++) {
- arg[k] = arg[k+1];
- }
- kokkos_device_found=1;
- narg--;
- } else {
- iarg++;
+ kokkos_numa_found=1;
+ narg--;
+ } else if (!kokkos_numa_found && Impl::check_int_arg(arg[iarg], "--numa", &numa)) {
+ iarg++;
+ } else if (Impl::check_int_arg(arg[iarg], "--kokkos-device", &device)) {
+ for(int k=iarg;k<narg-1;k++) {
+ arg[k] = arg[k+1];
}
- } else if ((strncmp(arg[iarg],"--kokkos-ndevices",17) == 0) || (strncmp(arg[iarg],"--ndevices",10) == 0)) {
+ kokkos_device_found=1;
+ narg--;
+ } else if (!kokkos_device_found && Impl::check_int_arg(arg[iarg], "--device", &device)) {
+ iarg++;
+ } else if (Impl::check_arg(arg[iarg], "--kokkos-ndevices") || Impl::check_arg(arg[iarg], "--ndevices")) {
//Find the number of device (expecting --device=XX)
if (!((strncmp(arg[iarg],"--kokkos-ndevices=",18) == 0) || (strncmp(arg[iarg],"--ndevices=",11) == 0)))
@@ -511,20 +526,8 @@ void print_configuration( std::ostream & out , const bool detail )
#else
msg << "no" << std::endl;
#endif
- msg << " KOKKOS_ENABLE_PTHREAD: ";
-#ifdef KOKKOS_ENABLE_PTHREAD
- msg << "yes" << std::endl;
-#else
- msg << "no" << std::endl;
-#endif
- msg << " KOKKOS_ENABLE_STDTHREAD: ";
-#ifdef KOKKOS_ENABLE_STDTHREAD
- msg << "yes" << std::endl;
-#else
- msg << "no" << std::endl;
-#endif
- msg << " KOKKOS_ENABLE_WINTHREAD: ";
-#ifdef KOKKOS_ENABLE_WINTHREAD
+ msg << " KOKKOS_ENABLE_THREADS: ";
+#ifdef KOKKOS_ENABLE_THREADS
msg << "yes" << std::endl;
#else
msg << "no" << std::endl;
@@ -754,7 +757,7 @@ void print_configuration( std::ostream & out , const bool detail )
#ifdef KOKKOS_ENABLE_OPENMP
OpenMP::print_configuration(msg, detail);
#endif
-#if defined( KOKKOS_ENABLE_PTHREAD ) || defined( WINTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
Threads::print_configuration(msg, detail);
#endif
#ifdef KOKKOS_ENABLE_QTHREADS
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.cpp b/lib/kokkos/core/src/impl/Kokkos_Error.cpp
index 36224990d048c2e0394889390cfe78cf826a5fdc..3e9eebbc4cec1cdb830d529886e32d34efd7ba14 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Error.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,14 +36,14 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <stdio.h>
-#include <string.h>
-#include <stdlib.h>
+#include <cstdio>
+#include <cstring>
+#include <cstdlib>
#include <ostream>
#include <sstream>
@@ -127,7 +127,8 @@ std::string human_memory_size(size_t arg_bytes)
#include <execinfo.h>
#include <cxxabi.h>
#include <dlfcn.h>
-#include <stdlib.h>
+
+#include <cstdlib>
namespace Kokkos {
namespace Impl {
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
index 7736307dce8b08f4bcccd2aab3c1ccf2ee061067..4bc2637c57980502c4fe7b8a5e1c4f86db43bb86 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
@@ -75,7 +75,9 @@ void abort( const char * const message ) {
#ifdef __CUDA_ARCH__
Kokkos::Impl::cuda_abort(message);
#else
- Kokkos::Impl::host_abort(message);
+ #ifndef KOKKOS_ENABLE_OPENMPTARGET
+ Kokkos::Impl::host_abort(message);
+ #endif
#endif
}
diff --git a/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp b/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp
index cabf5a3caccb0bd0beca292f5dcc895867bb1a2e..5a004193d09d0fc94719e55f4c3440ca9bfd3de3 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ExecPolicy.cpp
@@ -1,3 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
#include <Kokkos_Core.hpp>
namespace Kokkos {
namespace Impl {
@@ -17,3 +60,4 @@ Impl::PerThreadValue PerThread(const int& arg)
}
}
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
index 66c3157c3aba4f6ae4b187d859790986c2458316..dc75fb072f9d1c074824331b02af6b7f0fae3706 100644
--- a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
@@ -55,6 +55,46 @@
namespace Kokkos {
namespace Impl {
+template< class FunctorType, class Enable = void>
+struct ReduceFunctorHasInit {
+ enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasInit<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::init ) >::type > {
+ enum {value = true};
+};
+
+template< class FunctorType, class Enable = void>
+struct ReduceFunctorHasJoin {
+ enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasJoin<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::join ) >::type > {
+ enum {value = true};
+};
+
+template< class FunctorType, class Enable = void>
+struct ReduceFunctorHasFinal {
+ enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasFinal<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::final ) >::type > {
+ enum {value = true};
+};
+
+template< class FunctorType, class Enable = void>
+ struct ReduceFunctorHasShmemSize {
+ enum {value = false};
+};
+
+template< class FunctorType>
+struct ReduceFunctorHasShmemSize<FunctorType, typename Impl::enable_if< 0 < sizeof( & FunctorType::team_shmem_size ) >::type > {
+ enum {value = true};
+};
+
template< class FunctorType , class ArgTag , class Enable = void >
struct FunctorDeclaresValueType : public Impl::false_type {};
@@ -63,6 +103,21 @@ struct FunctorDeclaresValueType< FunctorType , ArgTag
, typename Impl::enable_if_type< typename FunctorType::value_type >::type >
: public Impl::true_type {};
+template< class FunctorType, bool Enable =
+ ( FunctorDeclaresValueType<FunctorType,void>::value) ||
+ ( ReduceFunctorHasInit<FunctorType>::value ) ||
+ ( ReduceFunctorHasJoin<FunctorType>::value ) ||
+ ( ReduceFunctorHasFinal<FunctorType>::value ) ||
+ ( ReduceFunctorHasShmemSize<FunctorType>::value )
+ >
+struct IsNonTrivialReduceFunctor {
+ enum {value = false};
+};
+
+template< class FunctorType>
+struct IsNonTrivialReduceFunctor<FunctorType, true> {
+ enum {value = true};
+};
/** \brief Query Functor and execution policy argument tag for value type.
*
diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
index b425b3f19fa159925364d20ac6d5bc85b45bebae..aabc291a98d704fc9a0631aa593f4550dc57f628 100644
--- a/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAnalysis.hpp
@@ -48,7 +48,6 @@
#include <Kokkos_Core_fwd.hpp>
#include <impl/Kokkos_Traits.hpp>
#include <impl/Kokkos_Tags.hpp>
-#include <impl/Kokkos_Reducer.hpp>
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
@@ -101,6 +100,29 @@ private:
using Tag = typename has_work_tag<>::type ;
using WTag = typename has_work_tag<>::wtag ;
+ //----------------------------------------
+ // Check for T::execution_space
+
+ template< typename T , typename = std::false_type >
+ struct has_execution_space { using type = void ; enum { value = false }; };
+
+ template< typename T >
+ struct has_execution_space
+ < T , typename std::is_same< typename T::execution_space , void >::type >
+ {
+ using type = typename T::execution_space ;
+ enum { value = true };
+ };
+
+ using policy_has_space = has_execution_space< Policy > ;
+ using functor_has_space = has_execution_space< Functor > ;
+
+ static_assert( ! policy_has_space::value ||
+ ! functor_has_space::value ||
+ std::is_same< typename policy_has_space::type
+ , typename functor_has_space::type >::value
+ , "Execution Policy and Functor execution space must match" );
+
//----------------------------------------
// Check for Functor::value_type, which is either a simple type T or T[]
@@ -190,6 +212,16 @@ private:
public:
+ using execution_space = typename std::conditional
+ < functor_has_space::value
+ , typename functor_has_space::type
+ , typename std::conditional
+ < policy_has_space::value
+ , typename policy_has_space::type
+ , Kokkos::DefaultExecutionSpace
+ >::type
+ >::type ;
+
using value_type = typename std::remove_extent< candidate_type >::type ;
static_assert( ! std::is_const< value_type >::value
@@ -214,14 +246,14 @@ public:
private:
template< bool IsArray , class FF >
- KOKKOS_INLINE_FUNCTION static
+ KOKKOS_INLINE_FUNCTION static constexpr
typename std::enable_if< IsArray , unsigned >::type
get_length( FF const & f ) { return f.value_count ; }
template< bool IsArray , class FF >
- KOKKOS_INLINE_FUNCTION static
+ KOKKOS_INLINE_FUNCTION static constexpr
typename std::enable_if< ! IsArray , unsigned >::type
- get_length( FF const & ) { return 1 ; }
+ get_length( FF const & ) { return candidate_is_void ? 0 : 1 ; }
public:
@@ -229,25 +261,25 @@ public:
! candidate_is_array
? sizeof(ValueType) : 0 };
- KOKKOS_FORCEINLINE_FUNCTION static
+ KOKKOS_FORCEINLINE_FUNCTION static constexpr
unsigned value_count( const Functor & f )
{ return FunctorAnalysis::template get_length< candidate_is_array >(f); }
- KOKKOS_FORCEINLINE_FUNCTION static
+ KOKKOS_FORCEINLINE_FUNCTION static constexpr
unsigned value_size( const Functor & f )
{ return FunctorAnalysis::template get_length< candidate_is_array >(f) * sizeof(ValueType); }
//----------------------------------------
template< class Unknown >
- KOKKOS_FORCEINLINE_FUNCTION static
+ KOKKOS_FORCEINLINE_FUNCTION static constexpr
unsigned value_count( const Unknown & )
- { return 1 ; }
+ { return candidate_is_void ? 0 : 1 ; }
template< class Unknown >
- KOKKOS_FORCEINLINE_FUNCTION static
+ KOKKOS_FORCEINLINE_FUNCTION static constexpr
unsigned value_size( const Unknown & )
- { return sizeof(ValueType); }
+ { return candidate_is_void ? 0 : sizeof(ValueType); }
private:
@@ -277,16 +309,16 @@ private:
typedef volatile const ValueType & cvref_type ;
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( vref_type , cvref_type ) );
+ void enable_if( void (F::*)( vref_type , cvref_type ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( vref_type , cvref_type ) );
KOKKOS_INLINE_FUNCTION static
- void join( F const & f
+ void join( F const * const f
, ValueType volatile * dst
, ValueType volatile const * src )
- { f.join( *dst , *src ); }
+ { f->join( *dst , *src ); }
};
template< class F >
@@ -296,16 +328,16 @@ private:
typedef volatile const ValueType * cvref_type ;
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( vref_type , cvref_type ) );
+ void enable_if( void (F::*)( vref_type , cvref_type ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( vref_type , cvref_type ) );
KOKKOS_INLINE_FUNCTION static
- void join( F const & f
+ void join( F const * const f
, ValueType volatile * dst
, ValueType volatile const * src )
- { f.join( dst , src ); }
+ { f->join( dst , src ); }
};
template< class F >
@@ -315,22 +347,22 @@ private:
typedef volatile const ValueType & cvref_type ;
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag , vref_type , cvref_type ) );
+ void enable_if( void (F::*)( WTag , vref_type , cvref_type ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag , vref_type , cvref_type ) );
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) );
+ void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag const & , vref_type , cvref_type ) );
KOKKOS_INLINE_FUNCTION static
- void join( F const & f
+ void join( F const * const f
, ValueType volatile * dst
, ValueType volatile const * src )
- { f.join( WTag() , *dst , *src ); }
+ { f->join( WTag() , *dst , *src ); }
};
template< class F >
@@ -340,22 +372,22 @@ private:
typedef volatile const ValueType * cvref_type ;
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag , vref_type , cvref_type ) );
+ void enable_if( void (F::*)( WTag , vref_type , cvref_type ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag , vref_type , cvref_type ) );
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) );
+ void enable_if( void (F::*)( WTag const & , vref_type , cvref_type ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag const & , vref_type , cvref_type ) );
KOKKOS_INLINE_FUNCTION static
- void join( F const & f
+ void join( F const * const f
, ValueType volatile * dst
, ValueType volatile const * src )
- { f.join( WTag() , dst , src ); }
+ { f->join( WTag() , dst , src ); }
};
@@ -364,12 +396,14 @@ private:
, typename = void >
struct DeduceJoin
{
+ enum { value = false };
+
KOKKOS_INLINE_FUNCTION static
- void join( F const & f
+ void join( F const * const f
, ValueType volatile * dst
, ValueType volatile const * src )
{
- const int n = FunctorAnalysis::value_count( f );
+ const int n = FunctorAnalysis::value_count( *f );
for ( int i = 0 ; i < n ; ++i ) dst[i] += src[i];
}
};
@@ -377,8 +411,10 @@ private:
template< class F >
struct DeduceJoin< F , DISABLE , void >
{
+ enum { value = false };
+
KOKKOS_INLINE_FUNCTION static
- void join( F const &
+ void join( F const * const
, ValueType volatile *
, ValueType volatile const * ) {}
};
@@ -386,7 +422,8 @@ private:
template< class F , INTERFACE I >
struct DeduceJoin< F , I ,
decltype( has_join_function<F,I>::enable_if( & F::join ) ) >
- : public has_join_function<F,I> {};
+ : public has_join_function<F,I>
+ { enum { value = true }; };
//----------------------------------------
@@ -397,38 +434,38 @@ private:
struct has_init_function< F , NO_TAG_NOT_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( ValueType & ) );
+ void enable_if( void (F::*)( ValueType & ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( ValueType & ) );
KOKKOS_INLINE_FUNCTION static
- void init( F const & f , ValueType * dst )
- { f.init( *dst ); }
+ void init( F const * const f , ValueType * dst )
+ { f->init( *dst ); }
};
template< class F >
struct has_init_function< F , NO_TAG_IS_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( ValueType * ) );
+ void enable_if( void (F::*)( ValueType * ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( ValueType * ) );
KOKKOS_INLINE_FUNCTION static
- void init( F const & f , ValueType * dst )
- { f.init( dst ); }
+ void init( F const * const f , ValueType * dst )
+ { f->init( dst ); }
};
template< class F >
struct has_init_function< F , HAS_TAG_NOT_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag , ValueType & ) );
+ void enable_if( void (F::*)( WTag , ValueType & ) const );
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag const & , ValueType & ) );
+ void enable_if( void (F::*)( WTag const & , ValueType & ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag , ValueType & ) );
@@ -437,18 +474,18 @@ private:
void enable_if( void (*)( WTag const & , ValueType & ) );
KOKKOS_INLINE_FUNCTION static
- void init( F const & f , ValueType * dst )
- { f.init( WTag(), *dst ); }
+ void init( F const * const f , ValueType * dst )
+ { f->init( WTag(), *dst ); }
};
template< class F >
struct has_init_function< F , HAS_TAG_IS_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag , ValueType * ) );
+ void enable_if( void (F::*)( WTag , ValueType * ) const );
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag const & , ValueType * ) );
+ void enable_if( void (F::*)( WTag const & , ValueType * ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag , ValueType * ) );
@@ -457,8 +494,8 @@ private:
void enable_if( void (*)( WTag const & , ValueType * ) );
KOKKOS_INLINE_FUNCTION static
- void init( F const & f , ValueType * dst )
- { f.init( WTag(), dst ); }
+ void init( F const * const f , ValueType * dst )
+ { f->init( WTag(), dst ); }
};
template< class F = Functor
@@ -466,87 +503,29 @@ private:
, typename = void >
struct DeduceInit
{
+ enum { value = false };
+
KOKKOS_INLINE_FUNCTION static
- void init( F const & , ValueType * dst ) { new(dst) ValueType(); }
+ void init( F const * const , ValueType * dst ) { new(dst) ValueType(); }
};
template< class F >
struct DeduceInit< F , DISABLE , void >
{
+ enum { value = false };
+
KOKKOS_INLINE_FUNCTION static
- void init( F const & , ValueType * ) {}
+ void init( F const * const , ValueType * ) {}
};
template< class F , INTERFACE I >
struct DeduceInit< F , I ,
decltype( has_init_function<F,I>::enable_if( & F::init ) ) >
- : public has_init_function<F,I> {};
-
- //----------------------------------------
-
-public:
-
- struct Reducer
- {
- private:
-
- Functor const & m_functor ;
- ValueType * const m_result ;
- int const m_length ;
-
- public:
-
- using reducer = Reducer ;
- using value_type = FunctorAnalysis::value_type ;
- using memory_space = void ;
- using reference_type = FunctorAnalysis::reference_type ;
-
- KOKKOS_INLINE_FUNCTION
- void join( ValueType volatile * dst
- , ValueType volatile const * src ) const noexcept
- { DeduceJoin<>::join( m_functor , dst , src ); }
-
- KOKKOS_INLINE_FUNCTION
- void init( ValueType * dst ) const noexcept
- { DeduceInit<>::init( m_functor , dst ); }
-
- KOKKOS_INLINE_FUNCTION explicit
- constexpr Reducer( Functor const & arg_functor
- , ValueType * arg_value = 0
- , int arg_length = 0 ) noexcept
- : m_functor( arg_functor ), m_result(arg_value), m_length(arg_length) {}
-
- KOKKOS_INLINE_FUNCTION
- constexpr int length() const noexcept { return m_length ; }
-
- KOKKOS_INLINE_FUNCTION
- ValueType & operator[]( int i ) const noexcept
- { return m_result[i]; }
-
- private:
-
- template< bool IsArray >
- constexpr
- typename std::enable_if< IsArray , ValueType * >::type
- ref() const noexcept { return m_result ; }
-
- template< bool IsArray >
- constexpr
- typename std::enable_if< ! IsArray , ValueType & >::type
- ref() const noexcept { return *m_result ; }
-
- public:
-
- KOKKOS_INLINE_FUNCTION
- auto result() const noexcept
- -> decltype( Reducer::template ref< candidate_is_array >() )
- { return Reducer::template ref< candidate_is_array >(); }
- };
+ : public has_init_function<F,I>
+ { enum { value = true }; };
//----------------------------------------
-private:
-
template< class , INTERFACE >
struct has_final_function ;
@@ -555,14 +534,14 @@ private:
struct has_final_function< F , NO_TAG_NOT_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( ValueType & ) );
+ void enable_if( void (F::*)( ValueType & ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( ValueType & ) );
KOKKOS_INLINE_FUNCTION static
- void final( F const & f , ValueType * dst )
- { f.final( *dst ); }
+ void final( F const * const f , ValueType * dst )
+ { f->final( *dst ); }
};
// No tag, is array
@@ -570,14 +549,14 @@ private:
struct has_final_function< F , NO_TAG_IS_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( ValueType * ) );
+ void enable_if( void (F::*)( ValueType * ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( ValueType * ) );
KOKKOS_INLINE_FUNCTION static
- void final( F const & f , ValueType * dst )
- { f.final( dst ); }
+ void final( F const * const f , ValueType * dst )
+ { f->final( dst ); }
};
// Has tag, not array
@@ -585,10 +564,10 @@ private:
struct has_final_function< F , HAS_TAG_NOT_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag , ValueType & ) );
+ void enable_if( void (F::*)( WTag , ValueType & ) const );
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag const & , ValueType & ) );
+ void enable_if( void (F::*)( WTag const & , ValueType & ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag , ValueType & ) );
@@ -597,8 +576,8 @@ private:
void enable_if( void (*)( WTag const & , ValueType & ) );
KOKKOS_INLINE_FUNCTION static
- void final( F const & f , ValueType * dst )
- { f.final( WTag(), *dst ); }
+ void final( F const * const f , ValueType * dst )
+ { f->final( WTag(), *dst ); }
};
// Has tag, is array
@@ -606,10 +585,10 @@ private:
struct has_final_function< F , HAS_TAG_IS_ARRAY >
{
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag , ValueType * ) );
+ void enable_if( void (F::*)( WTag , ValueType * ) const );
KOKKOS_INLINE_FUNCTION static
- void enable_if( void (F::*)( WTag const & , ValueType * ) );
+ void enable_if( void (F::*)( WTag const & , ValueType * ) const );
KOKKOS_INLINE_FUNCTION static
void enable_if( void (*)( WTag , ValueType * ) );
@@ -618,8 +597,8 @@ private:
void enable_if( void (*)( WTag const & , ValueType * ) );
KOKKOS_INLINE_FUNCTION static
- void final( F const & f , ValueType * dst )
- { f.final( WTag(), dst ); }
+ void final( F const * const f , ValueType * dst )
+ { f->final( WTag(), dst ); }
};
template< class F = Functor
@@ -627,20 +606,139 @@ private:
, typename = void >
struct DeduceFinal
{
+ enum { value = false };
+
KOKKOS_INLINE_FUNCTION
- static void final( F const & , ValueType * ) {}
+ static void final( F const * const , ValueType * ) {}
};
template< class F , INTERFACE I >
struct DeduceFinal< F , I ,
decltype( has_final_function<F,I>::enable_if( & F::final ) ) >
- : public has_init_function<F,I> {};
+ : public has_final_function<F,I>
+ { enum { value = true }; };
+
+ //----------------------------------------
+
+ template< class F = Functor , typename = void >
+ struct DeduceTeamShmem
+ {
+ enum { value = false };
+
+ static size_t team_shmem_size( F const & , int ) { return 0 ; }
+ };
+
+ template< class F >
+ struct DeduceTeamShmem< F , typename std::enable_if< 0 < sizeof( & F::team_shmem_size ) >::type >
+ {
+ enum { value = true };
+
+ static size_t team_shmem_size( F const * const f , int team_size )
+ { return f->team_shmem_size( team_size ); }
+ };
+
+ template< class F >
+ struct DeduceTeamShmem< F , typename std::enable_if< 0 < sizeof( & F::shmem_size ) >::type >
+ {
+ enum { value = true };
+
+ static size_t team_shmem_size( F const * const f , int team_size )
+ { return f->shmem_size( team_size ); }
+ };
+
+ //----------------------------------------
public:
- static void final( Functor const & f , ValueType * result )
- { DeduceFinal<>::final( f , result ); }
+ inline static
+ size_t team_shmem_size( Functor const & f )
+ { return DeduceTeamShmem<>::team_shmem_size( f ); }
+
+ //----------------------------------------
+
+ enum { has_join_member_function = DeduceJoin<>::value };
+ enum { has_init_member_function = DeduceInit<>::value };
+ enum { has_final_member_function = DeduceFinal<>::value };
+
+
+ template< class MemorySpace = typename execution_space::memory_space >
+ struct Reducer
+ {
+ private:
+
+ Functor const * const m_functor ;
+ ValueType * const m_result ;
+
+ template< bool IsArray >
+ KOKKOS_INLINE_FUNCTION constexpr
+ typename std::enable_if< IsArray , FunctorAnalysis::ValueType * >::type
+ ref() const noexcept { return m_result ; }
+
+ template< bool IsArray >
+ KOKKOS_INLINE_FUNCTION constexpr
+ typename std::enable_if< ! IsArray , FunctorAnalysis::ValueType & >::type
+ ref() const noexcept { return *m_result ; }
+
+ template< bool IsArray >
+ KOKKOS_INLINE_FUNCTION constexpr
+ typename std::enable_if< IsArray , int >::type
+ len() const noexcept { return m_functor->value_count ; }
+
+ template< bool IsArray >
+ KOKKOS_INLINE_FUNCTION constexpr
+ typename std::enable_if< ! IsArray , int >::type
+ len() const noexcept { return candidate_is_void ? 0 : 1 ; }
+
+ public:
+
+ using reducer = Reducer ;
+ using value_type = FunctorAnalysis::value_type ;
+ using memory_space = MemorySpace ;
+ using reference_type = FunctorAnalysis::reference_type ;
+ using functor_type = Functor ; // Adapts a functor
+
+ KOKKOS_INLINE_FUNCTION constexpr
+ value_type * data() const noexcept { return m_result ; }
+
+ KOKKOS_INLINE_FUNCTION constexpr
+ reference_type reference() const noexcept
+ { return Reducer::template ref< candidate_is_array >(); }
+
+ KOKKOS_INLINE_FUNCTION constexpr
+ int length() const noexcept
+ { return Reducer::template len< candidate_is_array >(); }
+ KOKKOS_INLINE_FUNCTION
+ void copy( ValueType * const dst
+ , ValueType const * const src ) const noexcept
+ { for ( int i = 0 ; i < Reducer::template len< candidate_is_array >() ; ++i ) dst[i] = src[i] ; }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( ValueType volatile * dst
+ , ValueType volatile const * src ) const noexcept
+ { DeduceJoin<>::join( m_functor , dst , src ); }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( ValueType * dst ) const noexcept
+ { DeduceInit<>::init( m_functor , dst ); }
+
+ KOKKOS_INLINE_FUNCTION
+ void final( ValueType * dst ) const noexcept
+ { DeduceFinal<>::final( m_functor , dst ); }
+
+ Reducer( Reducer const & ) = default ;
+ Reducer( Reducer && ) = default ;
+ Reducer & operator = ( Reducer const & ) = delete ;
+ Reducer & operator = ( Reducer && ) = delete ;
+
+ template< class S >
+ using rebind = Reducer< S > ;
+
+ KOKKOS_INLINE_FUNCTION explicit constexpr
+ Reducer( Functor const * arg_functor = 0
+ , ValueType * arg_value = 0 ) noexcept
+ : m_functor(arg_functor), m_result(arg_value) {}
+ };
};
} // namespace Impl
diff --git a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
index eb1f5ce96c28fa05d70dd2bf840133688d82b247..8cb7430035885a0c779630c212516f4c39256de2 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
@@ -44,11 +44,10 @@
#include <Kokkos_Macros.hpp>
-
-#include <stddef.h>
-#include <stdlib.h>
-#include <stdint.h>
-#include <memory.h>
+#include <cstddef>
+#include <cstdlib>
+#include <cstdint>
+#include <cstring>
#include <iostream>
#include <sstream>
@@ -397,3 +396,4 @@ void unlock_address_hbw_space(void* ptr) {
}
}
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
index 67be86c9a3ed8595a35915f06a4b8e4ea5ded0b3..2a5c34c375c5b0c83f9684cf14e3512a8e1864b8 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
@@ -46,6 +46,7 @@
#if defined(KOKKOS_ENABLE_PROFILING)
#include <impl/Kokkos_Profiling_Interface.hpp>
#endif
+
/*--------------------------------------------------------------------------*/
#if defined( __INTEL_COMPILER ) && ! defined ( KOKKOS_ENABLE_CUDA )
@@ -85,10 +86,10 @@
/*--------------------------------------------------------------------------*/
-#include <stddef.h>
-#include <stdlib.h>
-#include <stdint.h>
-#include <memory.h>
+#include <cstddef>
+#include <cstdlib>
+#include <cstdint>
+#include <cstring>
#include <iostream>
#include <sstream>
@@ -98,6 +99,10 @@
#include <impl/Kokkos_Error.hpp>
#include <Kokkos_Atomic.hpp>
+#if ( defined( KOKKOS_ENABLE_ASM ) || defined ( KOKKOS_ENABLE_TM ) ) && defined ( KOKKOS_ENABLE_ISA_X86_64 )
+#include <immintrin.h>
+#endif
+
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
@@ -490,16 +495,50 @@ void init_lock_array_host_space() {
}
bool lock_address_host_space(void* ptr) {
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+ const unsigned status = _xbegin();
+
+ if( _XBEGIN_STARTED == status ) {
+ const int val = HOST_SPACE_ATOMIC_LOCKS[(( size_t(ptr) >> 2 ) &
+ HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK];
+
+ if( 0 == val ) {
+ HOST_SPACE_ATOMIC_LOCKS[(( size_t(ptr) >> 2 ) &
+ HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] = 1;
+ } else {
+ _xabort( 1 );
+ }
+
+ _xend();
+
+ return 1;
+ } else {
+#endif
return 0 == atomic_compare_exchange( &HOST_SPACE_ATOMIC_LOCKS[
(( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
0 , 1);
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+ }
+#endif
}
void unlock_address_host_space(void* ptr) {
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+ const unsigned status = _xbegin();
+
+ if( _XBEGIN_STARTED == status ) {
+ HOST_SPACE_ATOMIC_LOCKS[(( size_t(ptr) >> 2 ) &
+ HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] = 0;
+ } else {
+#endif
atomic_exchange( &HOST_SPACE_ATOMIC_LOCKS[
(( size_t(ptr) >> 2 ) & HOST_SPACE_ATOMIC_MASK) ^ HOST_SPACE_ATOMIC_XOR_MASK] ,
0);
+#if defined( KOKKOS_ENABLE_ISA_X86_64 ) && defined ( KOKKOS_ENABLE_TM )
+ }
+#endif
}
}
}
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
index 6b5918eaefc2ee74e951b8caabdeb0d4e8c488c0..c050a16eaee005f618b252f458732dc24cad1f64 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
@@ -49,7 +49,6 @@
#include <Kokkos_Atomic.hpp>
#include <Kokkos_ExecPolicy.hpp>
#include <impl/Kokkos_FunctorAdapter.hpp>
-#include <impl/Kokkos_Reducer.hpp>
#include <impl/Kokkos_FunctorAnalysis.hpp>
//----------------------------------------------------------------------------
@@ -507,8 +506,9 @@ public:
const scratch_memory_space & thread_scratch(int) const
{ return m_scratch.set_team_thread_mode(0,m_data.m_team_size,m_data.m_team_rank); }
- //----------------------------------------
+ //--------------------------------------------------------------------------
// Team collectives
+ //--------------------------------------------------------------------------
KOKKOS_INLINE_FUNCTION void team_barrier() const noexcept
#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
@@ -519,22 +519,6 @@ public:
{}
#endif
- template< class Closure >
- KOKKOS_INLINE_FUNCTION
- void team_barrier( Closure const & f ) const noexcept
- {
- if ( m_data.team_rendezvous() ) {
-
- // All threads have entered 'team_rendezvous'
- // only this thread returned from 'team_rendezvous'
- // with a return value of 'true'
-
- f();
-
- m_data.team_rendezvous_release();
- }
- }
-
//--------------------------------------------------------------------------
template< typename T >
@@ -613,8 +597,9 @@ public:
if ( 0 != m_data.m_team_rank ) {
// Non-root copies to their local buffer:
- reducer.copy( (value_type*) m_data.team_reduce_local()
- , reducer.data() );
+ /*reducer.copy( (value_type*) m_data.team_reduce_local()
+ , reducer.data() );*/
+ *((value_type*) m_data.team_reduce_local()) = reducer.reference();
}
// Root does not overwrite shared memory until all threads arrive
@@ -630,19 +615,19 @@ public:
value_type * const src =
(value_type*) m_data.team_member(i)->team_reduce_local();
- reducer.join( reducer.data() , src );
+ reducer.join( reducer.reference(), *src);
}
// Copy result to root member's buffer:
- reducer.copy( (value_type*) m_data.team_reduce() , reducer.data() );
-
+ // reducer.copy( (value_type*) m_data.team_reduce() , reducer.data() );
+ *((value_type*) m_data.team_reduce()) = reducer.reference();
m_data.team_rendezvous_release();
// This thread released all other threads from 'team_rendezvous'
// with a return value of 'false'
}
else {
// Copy from root member's buffer:
- reducer.copy( reducer.data() , (value_type*) m_data.team_reduce() );
+ reducer.reference() = *((value_type*) m_data.team_reduce());
}
}
}
@@ -652,7 +637,7 @@ public:
//--------------------------------------------------------------------------
- template< typename ValueType , class JoinOp >
+ /*template< typename ValueType , class JoinOp >
KOKKOS_INLINE_FUNCTION
ValueType
team_reduce( ValueType const & value
@@ -696,7 +681,7 @@ public:
}
#else
{ Kokkos::abort("HostThreadTeamMember team_reduce\n"); return ValueType(); }
-#endif
+#endif*/
template< typename T >
@@ -854,7 +839,7 @@ parallel_reduce
, Reducer const & reducer
)
{
- reducer.init( reducer.data() );
+ reducer.init( reducer.reference() );
for( iType i = loop_boundaries.start
; i < loop_boundaries.end
@@ -875,9 +860,9 @@ parallel_reduce
, ValueType & result
)
{
- Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > > reducer( & result );
+ Kokkos::Experimental::Sum<ValueType> reducer( result );
- reducer.init( reducer.data() );
+ reducer.init( result );
for( iType i = loop_boundaries.start
; i < loop_boundaries.end
@@ -888,7 +873,7 @@ parallel_reduce
loop_boundaries.thread.team_reduce( reducer );
}
-template< typename iType, class Space
+/*template< typename iType, class Space
, class Closure, class Joiner , typename ValueType >
KOKKOS_INLINE_FUNCTION
void parallel_reduce
@@ -910,7 +895,7 @@ void parallel_reduce
}
loop_boundaries.thread.team_reduce( reducer );
-}
+}*/
//----------------------------------------------------------------------------
/** \brief Inter-thread vector parallel_reduce.
@@ -923,15 +908,13 @@ void parallel_reduce
*/
template< typename iType, class Space , class Lambda, typename ValueType >
KOKKOS_INLINE_FUNCTION
-void parallel_reduce
+typename std::enable_if< ! Kokkos::is_reducer<ValueType>::value >::type
+parallel_reduce
(const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >& loop_boundaries,
const Lambda & lambda,
ValueType& result)
{
result = ValueType();
-#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-#pragma ivdep
-#endif
for( iType i = loop_boundaries.start ;
i < loop_boundaries.end ;
i += loop_boundaries.increment) {
@@ -939,6 +922,22 @@ void parallel_reduce
}
}
+template< typename iType, class Space , class Lambda, typename ReducerType >
+KOKKOS_INLINE_FUNCTION
+typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type
+parallel_reduce
+ (const Impl::ThreadVectorRangeBoundariesStruct<iType,Impl::HostThreadTeamMember<Space> >& loop_boundaries,
+ const Lambda & lambda,
+ const ReducerType& reducer)
+{
+ reducer.init(reducer.reference());
+ for( iType i = loop_boundaries.start ;
+ i < loop_boundaries.end ;
+ i += loop_boundaries.increment) {
+ lambda(i,reducer.reference());
+ }
+}
+
/** \brief Intra-thread vector parallel_reduce.
*
* Executes lambda(iType i, ValueType & val) for each i=[0..N)
@@ -961,9 +960,6 @@ void parallel_reduce
const JoinType & join,
ValueType& result)
{
-#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
-#pragma ivdep
-#endif
for( iType i = loop_boundaries.start ;
i < loop_boundaries.end ;
i += loop_boundaries.increment ) {
@@ -1055,9 +1051,8 @@ template< class Space , class FunctorType >
KOKKOS_INLINE_FUNCTION
void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember<Space> > & single , const FunctorType & functor )
{
- if ( single.team_member.team_rank() == 0 ) functor();
// 'single' does not perform a barrier.
- // single.team_member.team_barrier( functor );
+ if ( single.team_member.team_rank() == 0 ) functor();
}
template< class Space , class FunctorType , typename ValueType >
diff --git a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
index 7489018ac641b70e97b6eba879d4c08aa0776fb9..7a887a9e29f55372a65c5c2653a14d2f0d4c5ec5 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
@@ -41,6 +41,7 @@
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_MEMORY_FENCE_HPP )
#define KOKKOS_MEMORY_FENCE_HPP
namespace Kokkos {
@@ -108,4 +109,3 @@ void load_fence()
#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
index 5852efb011f357ace9df66c5d330f9e2a3f39dd1..15ce6964a0369980df0124021062b08caa5f9e39 100644
--- a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
@@ -212,6 +212,12 @@
#endif
#endif
+#ifdef KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+#ifndef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
+#define KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION
+#endif
+#endif
+
#ifdef KOKKOS_HAVE_PRAGMA_LOOPCOUNT
#ifndef KOKKOS_ENABLE_PRAGMA_LOOPCOUNT
#define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT KOKKOS_HAVE_PRAGMA_LOOPCOUNT
@@ -423,6 +429,12 @@
#endif
#endif
+#if defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_WINTHREAD )
+#ifndef KOKKOS_ENABLE_THREADS
+#define KOKKOS_ENABLE_THREADS
+#endif
+#endif
+
//------------------------------------------------------------------------------
// Deprecated macros
//------------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp b/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
index 556c96d863a2b3d19a5f8c7941f3257dbca34f85..37503ec38d5277fd7b4c2227701ebbff182567a4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_PhysicalLayout.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,13 +44,11 @@
#ifndef KOKKOS_PHYSICAL_LAYOUT_HPP
#define KOKKOS_PHYSICAL_LAYOUT_HPP
-
#include <Kokkos_View.hpp>
+
namespace Kokkos {
namespace Impl {
-
-
struct PhysicalLayout {
enum LayoutType {Left,Right,Scalar,Error};
LayoutType layout_type;
@@ -71,3 +69,4 @@ struct PhysicalLayout {
}
}
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp
index 8ea1e816cdab4fc29679ee8df8800cf2a59f026e..20eaf99136e33baaf915a2b90ce2924e846d34ec 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_DeviceInfo.hpp
@@ -44,12 +44,14 @@
#ifndef KOKKOSP_DEVICE_INFO_HPP
#define KOKKOSP_DEVICE_INFO_HPP
+#include <cstdint>
+
namespace Kokkos {
namespace Profiling {
- struct KokkosPDeviceInfo {
- uint32_t deviceID;
- };
+struct KokkosPDeviceInfo {
+ uint32_t deviceID;
+};
}
}
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
index 0c006a8c008390e330f35d849f9b93facfeb1879..98482cfab6d8a4139c9162ab48c2993021c8e141 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
@@ -41,197 +41,203 @@
//@HEADER
*/
-#include <impl/Kokkos_Profiling_Interface.hpp>
-
+#include <Kokkos_Macros.hpp>
#if defined(KOKKOS_ENABLE_PROFILING)
-#include <string.h>
+
+#include <impl/Kokkos_Profiling_Interface.hpp>
+#include <cstring>
namespace Kokkos {
- namespace Profiling {
+namespace Profiling {
- SpaceHandle::SpaceHandle(const char* space_name) {
- strncpy(name,space_name,64);
- }
+SpaceHandle::SpaceHandle(const char* space_name) {
+ strncpy(name,space_name,64);
+}
- bool profileLibraryLoaded() {
- return (NULL != initProfileLibrary);
- }
+bool profileLibraryLoaded() {
+ return (NULL != initProfileLibrary);
+}
- void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
- if(NULL != beginForCallee) {
- Kokkos::fence();
- (*beginForCallee)(kernelPrefix.c_str(), devID, kernelID);
- }
- }
+void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
+ if(NULL != beginForCallee) {
+ Kokkos::fence();
+ (*beginForCallee)(kernelPrefix.c_str(), devID, kernelID);
+ }
+}
- void endParallelFor(const uint64_t kernelID) {
- if(NULL != endForCallee) {
- Kokkos::fence();
- (*endForCallee)(kernelID);
- }
- }
+void endParallelFor(const uint64_t kernelID) {
+ if(NULL != endForCallee) {
+ Kokkos::fence();
+ (*endForCallee)(kernelID);
+ }
+}
- void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
- if(NULL != beginScanCallee) {
- Kokkos::fence();
- (*beginScanCallee)(kernelPrefix.c_str(), devID, kernelID);
- }
- }
+void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
+ if(NULL != beginScanCallee) {
+ Kokkos::fence();
+ (*beginScanCallee)(kernelPrefix.c_str(), devID, kernelID);
+ }
+}
- void endParallelScan(const uint64_t kernelID) {
- if(NULL != endScanCallee) {
- Kokkos::fence();
- (*endScanCallee)(kernelID);
- }
- }
+void endParallelScan(const uint64_t kernelID) {
+ if(NULL != endScanCallee) {
+ Kokkos::fence();
+ (*endScanCallee)(kernelID);
+ }
+}
- void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
- if(NULL != beginReduceCallee) {
- Kokkos::fence();
- (*beginReduceCallee)(kernelPrefix.c_str(), devID, kernelID);
- }
- }
+void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
+ if(NULL != beginReduceCallee) {
+ Kokkos::fence();
+ (*beginReduceCallee)(kernelPrefix.c_str(), devID, kernelID);
+ }
+}
- void endParallelReduce(const uint64_t kernelID) {
- if(NULL != endReduceCallee) {
- Kokkos::fence();
- (*endReduceCallee)(kernelID);
- }
- }
+void endParallelReduce(const uint64_t kernelID) {
+ if(NULL != endReduceCallee) {
+ Kokkos::fence();
+ (*endReduceCallee)(kernelID);
+ }
+}
- void pushRegion(const std::string& kName) {
- if( NULL != pushRegionCallee ) {
- Kokkos::fence();
- (*pushRegionCallee)(kName.c_str());
- }
- }
+void pushRegion(const std::string& kName) {
+ if( NULL != pushRegionCallee ) {
+ Kokkos::fence();
+ (*pushRegionCallee)(kName.c_str());
+ }
+}
- void popRegion() {
- if( NULL != popRegionCallee ) {
- Kokkos::fence();
- (*popRegionCallee)();
- }
- }
+void popRegion() {
+ if( NULL != popRegionCallee ) {
+ Kokkos::fence();
+ (*popRegionCallee)();
+ }
+}
- void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
- if(NULL != allocateDataCallee) {
- (*allocateDataCallee)(space,label.c_str(),ptr,size);
- }
- }
+void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
+ if(NULL != allocateDataCallee) {
+ (*allocateDataCallee)(space,label.c_str(),ptr,size);
+ }
+}
- void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
- if(NULL != allocateDataCallee) {
- (*deallocateDataCallee)(space,label.c_str(),ptr,size);
- }
- }
+void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
+ if(NULL != allocateDataCallee) {
+ (*deallocateDataCallee)(space,label.c_str(),ptr,size);
+ }
+}
- void initialize() {
-
- // Make sure initialize calls happens only once
- static int is_initialized = 0;
- if(is_initialized) return;
- is_initialized = 1;
-
- void* firstProfileLibrary;
-
- char* envProfileLibrary = getenv("KOKKOS_PROFILE_LIBRARY");
-
- // If we do not find a profiling library in the environment then exit
- // early.
- if( NULL == envProfileLibrary ) {
- return ;
- }
-
- char* envProfileCopy = (char*) malloc(sizeof(char) * (strlen(envProfileLibrary) + 1));
- sprintf(envProfileCopy, "%s", envProfileLibrary);
-
- char* profileLibraryName = strtok(envProfileCopy, ";");
-
- if( (NULL != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
- firstProfileLibrary = dlopen(profileLibraryName, RTLD_NOW | RTLD_GLOBAL);
-
- if(NULL == firstProfileLibrary) {
- std::cerr << "Error: Unable to load KokkosP library: " <<
- profileLibraryName << std::endl;
- } else {
- std::cout << "KokkosP: Library Loaded: " << profileLibraryName << std::endl;
-
- // dlsym returns a pointer to an object, while we want to assign to pointer to function
- // A direct cast will give warnings hence, we have to workaround the issue by casting pointer to pointers.
- auto p1 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_for");
- beginForCallee = *((beginFunction*) &p1);
- auto p2 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_scan");
- beginScanCallee = *((beginFunction*) &p2);
- auto p3 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_reduce");
- beginReduceCallee = *((beginFunction*) &p3);
-
- auto p4 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_scan");
- endScanCallee = *((endFunction*) &p4);
- auto p5 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_for");
- endForCallee = *((endFunction*) &p5);
- auto p6 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_reduce");
- endReduceCallee = *((endFunction*) &p6);
-
- auto p7 = dlsym(firstProfileLibrary, "kokkosp_init_library");
- initProfileLibrary = *((initFunction*) &p7);
- auto p8 = dlsym(firstProfileLibrary, "kokkosp_finalize_library");
- finalizeProfileLibrary = *((finalizeFunction*) &p8);
-
- auto p9 = dlsym(firstProfileLibrary, "kokkosp_push_profile_region");
- pushRegionCallee = *((pushFunction*) &p9);
- auto p10 = dlsym(firstProfileLibrary, "kokkosp_pop_profile_region");
- popRegionCallee = *((popFunction*) &p10);
-
- auto p11 = dlsym(firstProfileLibrary, "kokkosp_allocate_data");
- allocateDataCallee = *((allocateDataFunction*) &p11);
- auto p12 = dlsym(firstProfileLibrary, "kokkosp_deallocate_data");
- deallocateDataCallee = *((deallocateDataFunction*) &p12);
-
- }
- }
-
- if(NULL != initProfileLibrary) {
- (*initProfileLibrary)(0,
- (uint64_t) KOKKOSP_INTERFACE_VERSION,
- (uint32_t) 0,
- NULL);
- }
-
- free(envProfileCopy);
- }
+void initialize() {
+
+ // Make sure initialize calls happens only once
+ static int is_initialized = 0;
+ if(is_initialized) return;
+ is_initialized = 1;
- void finalize() {
- // Make sure finalize calls happens only once
- static int is_finalized = 0;
- if(is_finalized) return;
- is_finalized = 1;
+ void* firstProfileLibrary;
- if(NULL != finalizeProfileLibrary) {
- (*finalizeProfileLibrary)();
+ char* envProfileLibrary = getenv("KOKKOS_PROFILE_LIBRARY");
- // Set all profile hooks to NULL to prevent
- // any additional calls. Once we are told to
- // finalize, we mean it
- initProfileLibrary = NULL;
- finalizeProfileLibrary = NULL;
+ // If we do not find a profiling library in the environment then exit
+ // early.
+ if( NULL == envProfileLibrary ) {
+ return ;
+ }
- beginForCallee = NULL;
- beginScanCallee = NULL;
- beginReduceCallee = NULL;
- endScanCallee = NULL;
- endForCallee = NULL;
- endReduceCallee = NULL;
+ char* envProfileCopy = (char*) malloc(sizeof(char) * (strlen(envProfileLibrary) + 1));
+ sprintf(envProfileCopy, "%s", envProfileLibrary);
- pushRegionCallee = NULL;
- popRegionCallee = NULL;
+ char* profileLibraryName = strtok(envProfileCopy, ";");
- allocateDataCallee = NULL;
- deallocateDataCallee = NULL;
+ if( (NULL != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
+ firstProfileLibrary = dlopen(profileLibraryName, RTLD_NOW | RTLD_GLOBAL);
+
+ if(NULL == firstProfileLibrary) {
+ std::cerr << "Error: Unable to load KokkosP library: " <<
+ profileLibraryName << std::endl;
+ } else {
+#ifdef KOKKOS_ENABLE_PROFILING_LOAD_PRINT
+ std::cout << "KokkosP: Library Loaded: " << profileLibraryName << std::endl;
+#endif
+
+ // dlsym returns a pointer to an object, while we want to assign to pointer to function
+ // A direct cast will give warnings hence, we have to workaround the issue by casting pointer to pointers.
+ auto p1 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_for");
+ beginForCallee = *((beginFunction*) &p1);
+ auto p2 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_scan");
+ beginScanCallee = *((beginFunction*) &p2);
+ auto p3 = dlsym(firstProfileLibrary, "kokkosp_begin_parallel_reduce");
+ beginReduceCallee = *((beginFunction*) &p3);
+
+ auto p4 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_scan");
+ endScanCallee = *((endFunction*) &p4);
+ auto p5 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_for");
+ endForCallee = *((endFunction*) &p5);
+ auto p6 = dlsym(firstProfileLibrary, "kokkosp_end_parallel_reduce");
+ endReduceCallee = *((endFunction*) &p6);
+
+ auto p7 = dlsym(firstProfileLibrary, "kokkosp_init_library");
+ initProfileLibrary = *((initFunction*) &p7);
+ auto p8 = dlsym(firstProfileLibrary, "kokkosp_finalize_library");
+ finalizeProfileLibrary = *((finalizeFunction*) &p8);
+
+ auto p9 = dlsym(firstProfileLibrary, "kokkosp_push_profile_region");
+ pushRegionCallee = *((pushFunction*) &p9);
+ auto p10 = dlsym(firstProfileLibrary, "kokkosp_pop_profile_region");
+ popRegionCallee = *((popFunction*) &p10);
+
+ auto p11 = dlsym(firstProfileLibrary, "kokkosp_allocate_data");
+ allocateDataCallee = *((allocateDataFunction*) &p11);
+ auto p12 = dlsym(firstProfileLibrary, "kokkosp_deallocate_data");
+ deallocateDataCallee = *((deallocateDataFunction*) &p12);
- }
}
}
+
+ if(NULL != initProfileLibrary) {
+ (*initProfileLibrary)(0,
+ (uint64_t) KOKKOSP_INTERFACE_VERSION,
+ (uint32_t) 0,
+ NULL);
+ }
+
+ free(envProfileCopy);
+}
+
+void finalize() {
+ // Make sure finalize calls happens only once
+ static int is_finalized = 0;
+ if(is_finalized) return;
+ is_finalized = 1;
+
+ if(NULL != finalizeProfileLibrary) {
+ (*finalizeProfileLibrary)();
+
+ // Set all profile hooks to NULL to prevent
+ // any additional calls. Once we are told to
+ // finalize, we mean it
+ initProfileLibrary = NULL;
+ finalizeProfileLibrary = NULL;
+
+ beginForCallee = NULL;
+ beginScanCallee = NULL;
+ beginReduceCallee = NULL;
+ endScanCallee = NULL;
+ endForCallee = NULL;
+ endReduceCallee = NULL;
+
+ pushRegionCallee = NULL;
+ popRegionCallee = NULL;
+
+ allocateDataCallee = NULL;
+ deallocateDataCallee = NULL;
+
+ }
+}
+}
}
+#else
+void KOKKOS_CORE_SRC_IMPL_PROFILING_INTERFACE_PREVENT_LINK_ERROR() {}
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
index 139a20d8f9ea99b88d21436726fa9c55fe063622..f76e5dfa04826f057345fd919f9861c78916a7df 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
@@ -44,108 +44,108 @@
#ifndef KOKKOSP_INTERFACE_HPP
#define KOKKOSP_INTERFACE_HPP
+#include <Kokkos_Macros.hpp>
+#if defined(KOKKOS_ENABLE_PROFILING)
+
#include <cstddef>
#include <Kokkos_Core_fwd.hpp>
-#include <Kokkos_Macros.hpp>
#include <string>
#include <cinttypes>
-#if defined(KOKKOS_ENABLE_PROFILING)
#include <impl/Kokkos_Profiling_DeviceInfo.hpp>
#include <dlfcn.h>
#include <iostream>
-#include <stdlib.h>
-#endif
+#include <cstdlib>
#define KOKKOSP_INTERFACE_VERSION 20150628
-#if defined(KOKKOS_ENABLE_PROFILING)
namespace Kokkos {
- namespace Profiling {
+namespace Profiling {
- struct SpaceHandle {
- SpaceHandle(const char* space_name);
- char name[64];
- };
+struct SpaceHandle {
+ SpaceHandle(const char* space_name);
+ char name[64];
+};
- typedef void (*initFunction)(const int,
- const uint64_t,
- const uint32_t,
- KokkosPDeviceInfo*);
- typedef void (*finalizeFunction)();
- typedef void (*beginFunction)(const char*, const uint32_t, uint64_t*);
- typedef void (*endFunction)(uint64_t);
+typedef void (*initFunction)(const int,
+ const uint64_t,
+ const uint32_t,
+ KokkosPDeviceInfo*);
+typedef void (*finalizeFunction)();
+typedef void (*beginFunction)(const char*, const uint32_t, uint64_t*);
+typedef void (*endFunction)(uint64_t);
- typedef void (*pushFunction)(const char*);
- typedef void (*popFunction)();
+typedef void (*pushFunction)(const char*);
+typedef void (*popFunction)();
- typedef void (*allocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
- typedef void (*deallocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
+typedef void (*allocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
+typedef void (*deallocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
- static initFunction initProfileLibrary = NULL;
- static finalizeFunction finalizeProfileLibrary = NULL;
+static initFunction initProfileLibrary = NULL;
+static finalizeFunction finalizeProfileLibrary = NULL;
- static beginFunction beginForCallee = NULL;
- static beginFunction beginScanCallee = NULL;
- static beginFunction beginReduceCallee = NULL;
- static endFunction endForCallee = NULL;
- static endFunction endScanCallee = NULL;
- static endFunction endReduceCallee = NULL;
+static beginFunction beginForCallee = NULL;
+static beginFunction beginScanCallee = NULL;
+static beginFunction beginReduceCallee = NULL;
+static endFunction endForCallee = NULL;
+static endFunction endScanCallee = NULL;
+static endFunction endReduceCallee = NULL;
- static pushFunction pushRegionCallee = NULL;
- static popFunction popRegionCallee = NULL;
+static pushFunction pushRegionCallee = NULL;
+static popFunction popRegionCallee = NULL;
- static allocateDataFunction allocateDataCallee = NULL;
- static deallocateDataFunction deallocateDataCallee = NULL;
+static allocateDataFunction allocateDataCallee = NULL;
+static deallocateDataFunction deallocateDataCallee = NULL;
- bool profileLibraryLoaded();
+bool profileLibraryLoaded();
- void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
- void endParallelFor(const uint64_t kernelID);
- void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
- void endParallelScan(const uint64_t kernelID);
- void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
- void endParallelReduce(const uint64_t kernelID);
+void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
+void endParallelFor(const uint64_t kernelID);
+void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
+void endParallelScan(const uint64_t kernelID);
+void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID);
+void endParallelReduce(const uint64_t kernelID);
- void pushRegion(const std::string& kName);
- void popRegion();
+void pushRegion(const std::string& kName);
+void popRegion();
- void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
- void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
+void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
+void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
- void initialize();
- void finalize();
+void initialize();
+void finalize();
- //Define finalize_fake inline to get rid of warnings for unused static variables
- inline void finalize_fake() {
- if(NULL != finalizeProfileLibrary) {
- (*finalizeProfileLibrary)();
+//Define finalize_fake inline to get rid of warnings for unused static variables
+inline void finalize_fake() {
+ if(NULL != finalizeProfileLibrary) {
+ (*finalizeProfileLibrary)();
- // Set all profile hooks to NULL to prevent
- // any additional calls. Once we are told to
- // finalize, we mean it
- beginForCallee = NULL;
- beginScanCallee = NULL;
- beginReduceCallee = NULL;
- endScanCallee = NULL;
- endForCallee = NULL;
- endReduceCallee = NULL;
+ // Set all profile hooks to NULL to prevent
+ // any additional calls. Once we are told to
+ // finalize, we mean it
+ beginForCallee = NULL;
+ beginScanCallee = NULL;
+ beginReduceCallee = NULL;
+ endScanCallee = NULL;
+ endForCallee = NULL;
+ endReduceCallee = NULL;
- allocateDataCallee = NULL;
- deallocateDataCallee = NULL;
+ allocateDataCallee = NULL;
+ deallocateDataCallee = NULL;
- initProfileLibrary = NULL;
- finalizeProfileLibrary = NULL;
- pushRegionCallee = NULL;
- popRegionCallee = NULL;
- }
- }
+ initProfileLibrary = NULL;
+ finalizeProfileLibrary = NULL;
+ pushRegionCallee = NULL;
+ popRegionCallee = NULL;
+ }
+}
- }
+}
}
#endif
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Reducer.hpp b/lib/kokkos/core/src/impl/Kokkos_Reducer.hpp
deleted file mode 100644
index b3ed5f151439c659305773f1cd997376300ccf3e..0000000000000000000000000000000000000000
--- a/lib/kokkos/core/src/impl/Kokkos_Reducer.hpp
+++ /dev/null
@@ -1,317 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-// Kokkos v. 2.0
-// Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#ifndef KOKKOS_IMPL_REDUCER_HPP
-#define KOKKOS_IMPL_REDUCER_HPP
-
-#include <impl/Kokkos_Traits.hpp>
-
-//----------------------------------------------------------------------------
-/* Reducer abstraction:
- * 1) Provides 'join' operation
- * 2) Provides 'init' operation
- * 3) Provides 'copy' operation
- * 4) Optionally provides result value in a memory space
- *
- * Created from:
- * 1) Functor::operator()( destination , source )
- * 2) Functor::{ join , init )
- */
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< typename value_type >
-struct ReduceSum
-{
- KOKKOS_INLINE_FUNCTION static
- void copy( value_type & dest
- , value_type const & src ) noexcept
- { dest = src ; }
-
- KOKKOS_INLINE_FUNCTION static
- void init( value_type & dest ) noexcept
- { new( &dest ) value_type(); }
-
- KOKKOS_INLINE_FUNCTION static
- void join( value_type volatile & dest
- , value_type const volatile & src ) noexcept
- { dest += src ; }
-
- KOKKOS_INLINE_FUNCTION static
- void join( value_type & dest
- , value_type const & src ) noexcept
- { dest += src ; }
-};
-
-template< typename T
- , class ReduceOp = ReduceSum< T >
- , typename MemorySpace = void >
-struct Reducer
- : private ReduceOp
- , private integral_nonzero_constant
- < int , ( std::rank<T>::value == 1 ? std::extent<T>::value : 1 )>
-{
-private:
-
- // Determine if T is simple array
-
- enum : int { rank = std::rank<T>::value };
-
- static_assert( rank <= 1 , "Kokkos::Impl::Reducer type is at most rank-one" );
-
- using length_t =
- integral_nonzero_constant<int,( rank == 1 ? std::extent<T>::value : 1 )> ;
-
-public:
-
- using reducer = Reducer ;
- using memory_space = MemorySpace ;
- using value_type = typename std::remove_extent<T>::type ;
- using reference_type =
- typename std::conditional< ( rank != 0 )
- , value_type *
- , value_type &
- >::type ;
-private:
-
- //--------------------------------------------------------------------------
- // Determine what functions 'ReduceOp' provides:
- // copy( destination , source )
- // init( destination )
- //
- // operator()( destination , source )
- // join( destination , source )
- //
- // Provide defaults for missing optional operations
-
- template< class R , typename = void>
- struct COPY {
- KOKKOS_INLINE_FUNCTION static
- void copy( R const &
- , value_type * dst
- , value_type const * src ) { *dst = *src ; }
- };
-
- template< class R >
- struct COPY< R , decltype( ((R*)0)->copy( *((value_type*)0)
- , *((value_type const *)0) ) ) >
- {
- KOKKOS_INLINE_FUNCTION static
- void copy( R const & r
- , value_type * dst
- , value_type const * src ) { r.copy( *dst , *src ); }
- };
-
- template< class R , typename = void >
- struct INIT {
- KOKKOS_INLINE_FUNCTION static
- void init( R const & , value_type * dst ) { new(dst) value_type(); }
- };
-
- template< class R >
- struct INIT< R , decltype( ((R*)0)->init( *((value_type*)0 ) ) ) >
- {
- KOKKOS_INLINE_FUNCTION static
- void init( R const & r , value_type * dst ) { r.init( *dst ); }
- };
-
- template< class R , typename V , typename = void > struct JOIN
- {
- // If no join function then try operator()
- KOKKOS_INLINE_FUNCTION static
- void join( R const & r , V * dst , V const * src )
- { r.operator()(*dst,*src); }
- };
-
- template< class R , typename V >
- struct JOIN< R , V , decltype( ((R*)0)->join ( *((V *)0) , *((V const *)0) ) ) >
- {
- // If has join function use it
- KOKKOS_INLINE_FUNCTION static
- void join( R const & r , V * dst , V const * src )
- { r.join(*dst,*src); }
- };
-
- //--------------------------------------------------------------------------
-
- value_type * const m_result ;
-
- template< int Rank >
- KOKKOS_INLINE_FUNCTION
- static constexpr
- typename std::enable_if< ( 0 != Rank ) , reference_type >::type
- ref( value_type * p ) noexcept { return p ; }
-
- template< int Rank >
- KOKKOS_INLINE_FUNCTION
- static constexpr
- typename std::enable_if< ( 0 == Rank ) , reference_type >::type
- ref( value_type * p ) noexcept { return *p ; }
-
-public:
-
- //--------------------------------------------------------------------------
-
- KOKKOS_INLINE_FUNCTION
- constexpr int length() const noexcept
- { return length_t::value ; }
-
- KOKKOS_INLINE_FUNCTION
- value_type * data() const noexcept
- { return m_result ; }
-
- KOKKOS_INLINE_FUNCTION
- reference_type reference() const noexcept
- { return Reducer::template ref< rank >( m_result ); }
-
- //--------------------------------------------------------------------------
-
- KOKKOS_INLINE_FUNCTION
- void copy( value_type * const dest
- , value_type const * const src ) const noexcept
- {
- for ( int i = 0 ; i < length() ; ++i ) {
- Reducer::template COPY<ReduceOp>::copy( (ReduceOp &) *this , dest + i , src + i );
- }
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( value_type * dest ) const noexcept
- {
- for ( int i = 0 ; i < length() ; ++i ) {
- Reducer::template INIT<ReduceOp>::init( (ReduceOp &) *this , dest + i );
- }
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( value_type * const dest
- , value_type const * const src ) const noexcept
- {
- for ( int i = 0 ; i < length() ; ++i ) {
- Reducer::template JOIN<ReduceOp,value_type>::join( (ReduceOp &) *this , dest + i , src + i );
- }
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( value_type volatile * const dest
- , value_type volatile const * const src ) const noexcept
- {
- for ( int i = 0 ; i < length() ; ++i ) {
- Reducer::template JOIN<ReduceOp,value_type volatile>::join( (ReduceOp &) *this , dest + i , src + i );
- }
- }
-
- //--------------------------------------------------------------------------
-
- template< typename ArgT >
- KOKKOS_INLINE_FUNCTION explicit
- constexpr Reducer
- ( ArgT * arg_value
- , typename std::enable_if
- < std::is_same<ArgT,value_type>::value &&
- std::is_default_constructible< ReduceOp >::value
- , int >::type arg_length = 1
- ) noexcept
- : ReduceOp(), length_t( arg_length ), m_result( arg_value ) {}
-
- KOKKOS_INLINE_FUNCTION explicit
- constexpr Reducer( ReduceOp const & arg_op
- , value_type * arg_value = 0
- , int arg_length = 1 ) noexcept
- : ReduceOp( arg_op ), length_t( arg_length ), m_result( arg_value ) {}
-
- KOKKOS_INLINE_FUNCTION explicit
- constexpr Reducer( ReduceOp && arg_op
- , value_type * arg_value = 0
- , int arg_length = 1 ) noexcept
- : ReduceOp( arg_op ), length_t( arg_length ), m_result( arg_value ) {}
-
- Reducer( Reducer const & ) = default ;
- Reducer( Reducer && ) = default ;
- Reducer & operator = ( Reducer const & ) = default ;
- Reducer & operator = ( Reducer && ) = default ;
-};
-
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-
-template< typename ValueType >
-constexpr
-Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > >
-Sum( ValueType & arg_value )
-{
- static_assert( std::is_trivial<ValueType>::value
- , "Kokkos reducer requires trivial value type" );
- return Impl::Reducer< ValueType , Impl::ReduceSum< ValueType > >( & arg_value );
-}
-
-template< typename ValueType >
-constexpr
-Impl::Reducer< ValueType[] , Impl::ReduceSum< ValueType > >
-Sum( ValueType * arg_value , int arg_length )
-{
- static_assert( std::is_trivial<ValueType>::value
- , "Kokkos reducer requires trivial value type" );
- return Impl::Reducer< ValueType[] , Impl::ReduceSum< ValueType > >( arg_value , arg_length );
-}
-
-//----------------------------------------------------------------------------
-
-template< typename ValueType , class JoinType >
-Impl::Reducer< ValueType , JoinType >
-reducer( ValueType & value , JoinType const & lambda )
-{
- return Impl::Reducer< ValueType , JoinType >( lambda , & value );
-}
-
-} // namespace Kokkos
-
-#endif /* #ifndef KOKKOS_IMPL_REDUCER_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
index 79496133061145aee8786aecb21aa86117b1dbc4..755271c07e4e473448b0800d4395582a85ca49fa 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
@@ -41,13 +41,15 @@
//@HEADER
*/
-#include <stdlib.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_SERIAL )
+
+#include <cstdlib>
#include <sstream>
#include <Kokkos_Serial.hpp>
#include <impl/Kokkos_Traits.hpp>
#include <impl/Kokkos_Error.hpp>
-#if defined( KOKKOS_ENABLE_SERIAL )
/*--------------------------------------------------------------------------*/
@@ -175,8 +177,11 @@ void Serial::finalize()
#endif
}
+const char* Serial::name() { return "Serial"; }
+
} // namespace Kokkos
+#else
+void KOKKOS_CORE_SRC_IMPL_SERIAL_PREVENT_LINK_ERROR() {}
#endif // defined( KOKKOS_ENABLE_SERIAL )
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
index d22d604fbc2f02e2f18c6c24d69840e7f33e7e98..76297161b175c705f986e70708ec56279eb28f02 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,15 +36,16 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <Kokkos_Core.hpp>
-
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_SERIAL ) && defined( KOKKOS_ENABLE_TASKDAG )
+#include <Kokkos_Core.hpp>
+
#include <impl/Kokkos_Serial_Task.hpp>
#include <impl/Kokkos_TaskQueue_impl.hpp>
@@ -66,6 +67,13 @@ void TaskQueueSpecialization< Kokkos::Serial >::execute
task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
+ // Set default buffers
+ serial_resize_thread_team_data( 0 /* global reduce buffer */
+ , 512 /* team reduce buffer */
+ , 0 /* team shared buffer */
+ , 0 /* thread local buffer */
+ );
+
Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data();
Member exec( *data );
@@ -126,7 +134,7 @@ void TaskQueueSpecialization< Kokkos::Serial > ::
// Loop until no runnable task
task_root_type * task = end ;
-
+
do {
task = end ;
@@ -148,5 +156,7 @@ void TaskQueueSpecialization< Kokkos::Serial > ::
}} /* namespace Kokkos::Impl */
+#else
+void KOKKOS_CORE_SRC_IMPL_SERIAL_TASK_PREVENT_LINK_ERROR() {}
#endif /* #if defined( KOKKOS_ENABLE_SERIAL ) && defined( KOKKOS_ENABLE_TASKDAG ) */
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
index ac7f17c0ea9e314137560626e0b0467faf5ff90d..2eb2b5cf529958b2fd10a8b0677e0cb40da40676 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
@@ -44,6 +44,7 @@
#ifndef KOKKOS_IMPL_SERIAL_TASK_HPP
#define KOKKOS_IMPL_SERIAL_TASK_HPP
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_TASKDAG )
#include <impl/Kokkos_TaskQueue.hpp>
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
index 1ae51742e0a2cbe437abf17c7dedb8658c3e3e94..e28c1194a7984b73da38fd7fc952e63e0c7574c9 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -93,9 +93,9 @@ is_sane( SharedAllocationRecord< void , void > * arg_record )
ok = ok_root && ok_prev_next && ok_next_prev && ok_count ;
if ( ! ok ) {
- //Formatting dependent on sizeof(uintptr_t)
+ //Formatting dependent on sizeof(uintptr_t)
const char * format_string;
-
+
if (sizeof(uintptr_t) == sizeof(unsigned long)) {
format_string = "Kokkos::Impl::SharedAllocationRecord failed is_sane: rec(0x%.12lx){ m_count(%d) m_root(0x%.12lx) m_next(0x%.12lx) m_prev(0x%.12lx) m_next->m_prev(0x%.12lx) m_prev->m_next(0x%.12lx) }\n";
}
@@ -104,7 +104,7 @@ if ( ! ok ) {
}
fprintf(stderr
- , format_string
+ , format_string
, reinterpret_cast< uintptr_t >( rec )
, rec->use_count()
, reinterpret_cast< uintptr_t >( rec->m_root )
@@ -122,7 +122,7 @@ if ( ! ok ) {
}
}
- return ok ;
+ return ok ;
}
SharedAllocationRecord<void,void> *
@@ -245,9 +245,11 @@ decrement( SharedAllocationRecord< void , void > * arg_record )
else {
// before: arg_record->m_root == arg_record->m_prev
// after: arg_record->m_root == arg_record->m_next
- root_next = arg_record->m_next ;
+ root_next = arg_record->m_next ;
}
+ Kokkos::memory_fence();
+
// Unlock the list:
if ( zero != Kokkos::atomic_exchange( & arg_record->m_root->m_next , root_next ) ) {
Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord failed decrement unlocking");
@@ -282,7 +284,7 @@ print_host_accessible_records( std::ostream & s
if ( detail ) {
do {
- //Formatting dependent on sizeof(uintptr_t)
+ //Formatting dependent on sizeof(uintptr_t)
const char * format_string;
if (sizeof(uintptr_t) == sizeof(unsigned long)) {
@@ -311,13 +313,13 @@ print_host_accessible_records( std::ostream & s
else {
do {
if ( r->m_alloc_ptr ) {
- //Formatting dependent on sizeof(uintptr_t)
+ //Formatting dependent on sizeof(uintptr_t)
const char * format_string;
- if (sizeof(uintptr_t) == sizeof(unsigned long)) {
+ if (sizeof(uintptr_t) == sizeof(unsigned long)) {
format_string = "%s [ 0x%.12lx + %ld ] %s\n";
}
- else if (sizeof(uintptr_t) == sizeof(unsigned long long)) {
+ else if (sizeof(uintptr_t) == sizeof(unsigned long long)) {
format_string = "%s [ 0x%.12llx + %ld ] %s\n";
}
@@ -341,4 +343,3 @@ print_host_accessible_records( std::ostream & s
} /* namespace Impl */
} /* namespace Kokkos */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
index 24061d574badd856c9128c9e1761e67465852c85..4dc61bb02e027d82fd94022e636778c2a17e24ed 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,15 +36,15 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#ifndef KOKKOS_SHARED_ALLOC_HPP_
-#define KOKKOS_SHARED_ALLOC_HPP_
+#ifndef KOKKOS_SHARED_ALLOC_HPP
+#define KOKKOS_SHARED_ALLOC_HPP
-#include <stdint.h>
+#include <cstdint>
#include <string>
namespace Kokkos {
@@ -112,12 +112,12 @@ public:
static int tracking_enabled() { return s_tracking_enabled ; }
- /**\brief A host process thread claims and disables the
+ /**\brief A host process thread claims and disables the
* shared allocation tracking flag.
*/
static void tracking_claim_and_disable();
- /**\brief A host process thread releases and enables the
+ /**\brief A host process thread releases and enables the
* shared allocation tracking flag.
*/
static void tracking_release_and_enable();
@@ -225,7 +225,7 @@ public:
// inserts the record into the tracking list. Decrementing the count from one to zero
// removes from the trakcing list and deallocates.
KOKKOS_INLINE_FUNCTION static
- SharedAllocationRecord * allocate( const MemorySpace & arg_space
+ SharedAllocationRecord * allocate( const MemorySpace & arg_space
, const std::string & arg_label
, const size_t arg_alloc
)
@@ -400,3 +400,4 @@ public:
} /* namespace Kokkos */
#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp b/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
index 25e2ec9dc1849db862d9cb0d01bfd817c584b3b8..7bbe0fea9595f8fb3dbd9eb7c1cb9c8533a2b791 100644
--- a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -76,4 +76,3 @@ struct StaticAssertAssignable< const A , A > { typedef const A type ; };
#endif /* KOKKOS_STATICASSERT_HPP */
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
index b514df351725ac55e88ea1c2e92eec4b1711e6b4..bee98e6745e0be66c3afe6b7d308abd08b42bef9 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
@@ -46,6 +46,7 @@
#ifndef KOKKOS_IMPL_TASKQUEUE_HPP
#define KOKKOS_IMPL_TASKQUEUE_HPP
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_TASKDAG )
#include <string>
@@ -104,7 +105,7 @@ private:
using specialization = TaskQueueSpecialization< execution_space > ;
using memory_space = typename specialization::memory_space ;
using device_type = Kokkos::Device< execution_space , memory_space > ;
- using memory_pool = Kokkos::Experimental::MemoryPool< device_type > ;
+ using memory_pool = Kokkos::MemoryPool< device_type > ;
using task_root_type = Kokkos::Impl::TaskBase<execution_space,void,void> ;
struct Destroy {
@@ -134,11 +135,7 @@ private:
TaskQueue & operator = ( TaskQueue && ) = delete ;
TaskQueue & operator = ( TaskQueue const & ) = delete ;
- TaskQueue
- ( const memory_space & arg_space
- , unsigned const arg_memory_pool_capacity
- , unsigned const arg_memory_pool_superblock_capacity_log2
- );
+ TaskQueue( const memory_pool & arg_memory_pool );
// Schedule a task
// Precondition:
@@ -487,7 +484,7 @@ public:
, int arg_task_type
, int arg_priority
)
- : root_type( arg_apply
+ : root_type( arg_apply
, arg_queue
, arg_dependence
, arg_ref_count
@@ -589,7 +586,7 @@ public:
, int arg_priority
, FunctorType && arg_functor
)
- : base_type( arg_apply
+ : base_type( arg_apply
, arg_queue
, arg_dependence
, arg_ref_count
@@ -612,3 +609,4 @@ public:
#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
#endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_HPP */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
index 23f5d3cd30dbbf87c024af935356961c1642a022..aee381afad69cfbdf9e2590b601bc188484d2215 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
@@ -41,6 +41,7 @@
//@HEADER
*/
+#include <Kokkos_Macros.hpp>
#if defined( KOKKOS_ENABLE_TASKDAG )
namespace Kokkos {
@@ -58,13 +59,8 @@ void TaskQueue< ExecSpace >::Destroy::destroy_shared_allocation()
template< typename ExecSpace >
TaskQueue< ExecSpace >::TaskQueue
- ( const TaskQueue< ExecSpace >::memory_space & arg_space
- , unsigned const arg_memory_pool_capacity
- , unsigned const arg_memory_pool_superblock_capacity_log2
- )
- : m_memory( arg_space
- , arg_memory_pool_capacity
- , arg_memory_pool_superblock_capacity_log2 )
+ ( typename TaskQueue< ExecSpace >::memory_pool const & arg_memory_pool )
+ : m_memory( arg_memory_pool )
, m_ready()
, m_accum_alloc(0)
, m_count_alloc(0)
@@ -379,7 +375,7 @@ void TaskQueue< ExecSpace >::schedule_runnable
// task_root_type * dep = Kokkos::atomic_exchange( & task->m_next , zero );
task_root_type * dep = task->m_next ; task->m_next = zero ;
- const bool is_ready =
+ const bool is_ready =
( 0 == dep ) || ( ! push_task( & dep->m_wait , task ) );
if ( ( 0 != dep ) && respawn ) {
@@ -659,3 +655,4 @@ void TaskQueue< ExecSpace >::complete
} /* namespace Kokkos */
#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
index 7f1400156fe3706f8327720cddfae6b0ff012ece..630041757606ba85ed6dd20ab0ec33172e74794b 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,8 +44,8 @@
#ifndef KOKKOSTRAITS_HPP
#define KOKKOSTRAITS_HPP
-#include <stddef.h>
-#include <stdint.h>
+#include <cstddef>
+#include <cstdint>
#include <Kokkos_Macros.hpp>
#include <string>
#include <type_traits>
@@ -93,7 +93,7 @@ public:
template< typename DefaultType
, template< typename > class Condition
, typename ... Pack >
-struct has_condition
+struct has_condition
{
enum { value = false };
typedef DefaultType type ;
@@ -355,7 +355,7 @@ struct is_integral : public integral_constant< bool ,
std::is_same< T , uint8_t >::value ||
std::is_same< T , uint16_t >::value ||
std::is_same< T , uint32_t >::value ||
- std::is_same< T , uint64_t >::value
+ std::is_same< T , uint64_t >::value
)>
{};
//----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp b/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp
index d72cde03fd2bb1ae40559c80d007f7a8836636c0..580d152dc79a1db00d17bcf2e31e97c5bb2c0907 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp
@@ -45,7 +45,7 @@
#define KOKKOS_CORE_IMPL_UTILITIES_HPP
#include <Kokkos_Macros.hpp>
-#include <stdint.h>
+#include <cstdint>
#include <type_traits>
//----------------------------------------------------------------------------
@@ -413,3 +413,4 @@ struct inclusive_scan_integer_sequence
#endif //KOKKOS_CORE_IMPL_UTILITIES_HPP
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index f76ddfb3a796dd9ef77e85edbe4c813f40e18454..900bd88f1c164891e8f14310da62fb6bbe9ef683 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -54,6 +54,9 @@
#include <impl/Kokkos_Traits.hpp>
#include <impl/Kokkos_ViewCtor.hpp>
#include <impl/Kokkos_Atomic_View.hpp>
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include <impl/Kokkos_Profiling_Interface.hpp>
+#endif
//----------------------------------------------------------------------------
//----------------------------------------------------------------------------
@@ -2478,10 +2481,21 @@ struct ViewValueFunctor< ExecSpace , ValueType , false /* is_scalar */ >
{
destroy = arg ;
if ( ! space.in_parallel() ) {
+#if defined(KOKKOS_ENABLE_PROFILING)
+ uint64_t kpID = 0;
+ if(Kokkos::Profiling::profileLibraryLoaded()) {
+ Kokkos::Profiling::beginParallelFor("Kokkos::View::initialization", 0, &kpID);
+ }
+#endif
const Kokkos::Impl::ParallelFor< ViewValueFunctor , PolicyType >
closure( *this , PolicyType( 0 , n ) );
closure.execute();
space.fence();
+#if defined(KOKKOS_ENABLE_PROFILING)
+ if(Kokkos::Profiling::profileLibraryLoaded()) {
+ Kokkos::Profiling::endParallelFor(kpID);
+ }
+#endif
}
else {
for ( size_t i = 0 ; i < n ; ++i ) operator()(i);
@@ -2524,10 +2538,21 @@ struct ViewValueFunctor< ExecSpace , ValueType , true /* is_scalar */ >
void construct_shared_allocation()
{
if ( ! space.in_parallel() ) {
+#if defined(KOKKOS_ENABLE_PROFILING)
+ uint64_t kpID = 0;
+ if(Kokkos::Profiling::profileLibraryLoaded()) {
+ Kokkos::Profiling::beginParallelFor("Kokkos::View::initialization", 0, &kpID);
+ }
+#endif
const Kokkos::Impl::ParallelFor< ViewValueFunctor , PolicyType >
closure( *this , PolicyType( 0 , n ) );
closure.execute();
space.fence();
+#if defined(KOKKOS_ENABLE_PROFILING)
+ if(Kokkos::Profiling::profileLibraryLoaded()) {
+ Kokkos::Profiling::endParallelFor(kpID);
+ }
+#endif
}
else {
for ( size_t i = 0 ; i < n ; ++i ) operator()(i);
@@ -3126,16 +3151,18 @@ void view_error_operator_bounds
view_error_operator_bounds<R+1>(buf+n,len-n,map,args...);
}
-template< class MapType , class ... Args >
+template< class MemorySpace , class MapType , class ... Args >
KOKKOS_INLINE_FUNCTION
void view_verify_operator_bounds
- ( const char* label , const MapType & map , Args ... args )
+ ( Kokkos::Impl::SharedAllocationTracker const & tracker
+ , const MapType & map , Args ... args )
{
if ( ! view_verify_operator_bounds<0>( map , args ... ) ) {
#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
enum { LEN = 1024 };
char buffer[ LEN ];
- int n = snprintf(buffer,LEN,"View bounds error of view %s (", label);
+ const std::string label = tracker.template get_label<MemorySpace>();
+ int n = snprintf(buffer,LEN,"View bounds error of view %s (",label.c_str());
view_error_operator_bounds<0>( buffer + n , LEN - n , map , args ... );
Kokkos::Impl::throw_runtime_exception(std::string(buffer));
#else
diff --git a/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
index 9c770c68d0734c7a62a1b1280b9d01cc981da37e..8a17623c3ec299165e8ed1608b7dbd75b8c3c748 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Volatile_Load.hpp
@@ -238,5 +238,3 @@ T safe_load(T const * const ptr)
#endif
-
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
index c3c427bcced5e2c94be8c1bdb2675b76778662af..55d7651eca57c5d11bcf5018c72e04ff9a183ba4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_hwloc.cpp
@@ -723,4 +723,3 @@ std::pair<unsigned,unsigned> get_this_thread_coordinate()
#endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp b/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
index 93ff6c48a77d00e45e3028413d5c02f4020d65bc..101b714fcd7007486b9b6aef659108dd87643818 100644
--- a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
@@ -42,6 +42,7 @@
*/
#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
#include <impl/Kokkos_spinwait.hpp>
@@ -128,7 +129,6 @@
namespace Kokkos {
namespace Impl {
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
void spinwait_while_equal( volatile int32_t & flag , const int32_t value )
{
@@ -174,8 +174,10 @@ void spinwait_until_equal( volatile int64_t & flag , const int64_t value )
Kokkos::load_fence();
}
-#endif
-
} /* namespace Impl */
} /* namespace Kokkos */
+#else
+void KOKKOS_CORE_SRC_IMPL_SPINWAIT_PREVENT_LINK_ERROR() {}
+#endif
+
diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt
index caf6c50129f090cd13cd92e67a79880949e821a1..5d6f25ac958e9abac8e87127fb815871b11692b9 100644
--- a/lib/kokkos/core/unit_test/CMakeLists.txt
+++ b/lib/kokkos/core/unit_test/CMakeLists.txt
@@ -23,10 +23,18 @@ IF(Kokkos_ENABLE_Serial)
TRIBITS_ADD_EXECUTABLE_AND_TEST(
UnitTest_Serial
SOURCES
- UnitTestMain.cpp
+ UnitTestMainInit.cpp
+ serial/TestSerial_AtomicOperations.cpp
+ serial/TestSerial_AtomicViews.cpp
serial/TestSerial_Atomics.cpp
+ serial/TestSerial_Complex.cpp
+ serial/TestSerial_Init.cpp
+ serial/TestSerial_MDRange.cpp
serial/TestSerial_Other.cpp
+ serial/TestSerial_RangePolicy.cpp
serial/TestSerial_Reductions.cpp
+ serial/TestSerial_Scan.cpp
+ serial/TestSerial_SharedAlloc.cpp
serial/TestSerial_SubView_a.cpp
serial/TestSerial_SubView_b.cpp
serial/TestSerial_SubView_c01.cpp
@@ -42,8 +50,13 @@ IF(Kokkos_ENABLE_Serial)
serial/TestSerial_SubView_c11.cpp
serial/TestSerial_SubView_c12.cpp
serial/TestSerial_Team.cpp
- serial/TestSerial_ViewAPI_a.cpp
+ serial/TestSerial_TeamReductionScan.cpp
+ serial/TestSerial_TeamScratch.cpp
serial/TestSerial_ViewAPI_b.cpp
+ serial/TestSerial_ViewMapping_a.cpp
+ serial/TestSerial_ViewMapping_b.cpp
+ serial/TestSerial_ViewMapping_subview.cpp
+ serial/TestSerial_ViewOfClass.cpp
COMM serial mpi
NUM_MPI_PROCS 1
FAIL_REGULAR_EXPRESSION " FAILED "
@@ -55,10 +68,18 @@ IF(Kokkos_ENABLE_Pthread)
TRIBITS_ADD_EXECUTABLE_AND_TEST(
UnitTest_Threads
SOURCES
- UnitTestMain.cpp
+ UnitTestMainInit.cpp
+ threads/TestThreads_AtomicOperations.cpp
+ threads/TestThreads_AtomicViews.cpp
threads/TestThreads_Atomics.cpp
+ threads/TestThreads_Complex.cpp
+ threads/TestThreads_Init.cpp
+ threads/TestThreads_MDRange.cpp
threads/TestThreads_Other.cpp
+ threads/TestThreads_RangePolicy.cpp
threads/TestThreads_Reductions.cpp
+ threads/TestThreads_Scan.cpp
+ threads/TestThreads_SharedAlloc.cpp
threads/TestThreads_SubView_a.cpp
threads/TestThreads_SubView_b.cpp
threads/TestThreads_SubView_c01.cpp
@@ -74,8 +95,13 @@ IF(Kokkos_ENABLE_Pthread)
threads/TestThreads_SubView_c11.cpp
threads/TestThreads_SubView_c12.cpp
threads/TestThreads_Team.cpp
- threads/TestThreads_ViewAPI_a.cpp
+ threads/TestThreads_TeamReductionScan.cpp
+ threads/TestThreads_TeamScratch.cpp
threads/TestThreads_ViewAPI_b.cpp
+ threads/TestThreads_ViewMapping_a.cpp
+ threads/TestThreads_ViewMapping_b.cpp
+ threads/TestThreads_ViewMapping_subview.cpp
+ threads/TestThreads_ViewOfClass.cpp
COMM serial mpi
NUM_MPI_PROCS 1
FAIL_REGULAR_EXPRESSION " FAILED "
@@ -87,10 +113,18 @@ IF(Kokkos_ENABLE_OpenMP)
TRIBITS_ADD_EXECUTABLE_AND_TEST(
UnitTest_OpenMP
SOURCES
- UnitTestMain.cpp
+ UnitTestMainInit.cpp
+ openmp/TestOpenMP_AtomicOperations.cpp
+ openmp/TestOpenMP_AtomicViews.cpp
openmp/TestOpenMP_Atomics.cpp
+ openmp/TestOpenMP_Complex.cpp
+ openmp/TestOpenMP_Init.cpp
+ openmp/TestOpenMP_MDRange.cpp
openmp/TestOpenMP_Other.cpp
+ openmp/TestOpenMP_RangePolicy.cpp
openmp/TestOpenMP_Reductions.cpp
+ openmp/TestOpenMP_Scan.cpp
+ openmp/TestOpenMP_SharedAlloc.cpp
openmp/TestOpenMP_SubView_a.cpp
openmp/TestOpenMP_SubView_b.cpp
openmp/TestOpenMP_SubView_c01.cpp
@@ -105,9 +139,14 @@ IF(Kokkos_ENABLE_OpenMP)
openmp/TestOpenMP_SubView_c10.cpp
openmp/TestOpenMP_SubView_c11.cpp
openmp/TestOpenMP_SubView_c12.cpp
+ openmp/TestOpenMP_Task.cpp
openmp/TestOpenMP_Team.cpp
- openmp/TestOpenMP_ViewAPI_a.cpp
+ openmp/TestOpenMP_TeamReductionScan.cpp
openmp/TestOpenMP_ViewAPI_b.cpp
+ openmp/TestOpenMP_ViewMapping_a.cpp
+ openmp/TestOpenMP_ViewMapping_b.cpp
+ openmp/TestOpenMP_ViewMapping_subview.cpp
+ openmp/TestOpenMP_ViewOfClass.cpp
COMM serial mpi
NUM_MPI_PROCS 1
FAIL_REGULAR_EXPRESSION " FAILED "
@@ -119,8 +158,9 @@ IF(Kokkos_ENABLE_Qthreads)
TRIBITS_ADD_EXECUTABLE_AND_TEST(
UnitTest_Qthreads
SOURCES
- UnitTestMain.cpp
+ UnitTestMainInit.cpp
qthreads/TestQthreads_Atomics.cpp
+ qthreads/TestQthreads_Complex.cpp
qthreads/TestQthreads_Other.cpp
qthreads/TestQthreads_Reductions.cpp
qthreads/TestQthreads_SubView_a.cpp
@@ -151,11 +191,28 @@ IF(Kokkos_ENABLE_Cuda)
TRIBITS_ADD_EXECUTABLE_AND_TEST(
UnitTest_Cuda
SOURCES
- UnitTestMain.cpp
+ UnitTestMainInit.cpp
+ cuda/TestCudaHostPinned_SharedAlloc.cpp
+ cuda/TestCudaHostPinned_ViewAPI.cpp
+ cuda/TestCudaHostPinned_ViewMapping_a.cpp
+ cuda/TestCudaHostPinned_ViewMapping_b.cpp
+ cuda/TestCudaHostPinned_ViewMapping_subview.cpp
+ cuda/TestCudaUVM_SharedAlloc.cpp
+ cuda/TestCudaUVM_ViewAPI.cpp
+ cuda/TestCudaUVM_ViewMapping_a.cpp
+ cuda/TestCudaUVM_ViewMapping_b.cpp
+ cuda/TestCudaUVM_ViewMapping_subview.cpp
+ cuda/TestCuda_AtomicOperations.cpp
+ cuda/TestCuda_AtomicViews.cpp
cuda/TestCuda_Atomics.cpp
+ cuda/TestCuda_Complex.cpp
+ cuda/TestCuda_Init.cpp
+ cuda/TestCuda_MDRange.cpp
cuda/TestCuda_Other.cpp
- cuda/TestCuda_Reductions_a.cpp
- cuda/TestCuda_Reductions_b.cpp
+ cuda/TestCuda_RangePolicy.cpp
+ cuda/TestCuda_Reductions.cpp
+ cuda/TestCuda_Scan.cpp
+ cuda/TestCuda_SharedAlloc.cpp
cuda/TestCuda_Spaces.cpp
cuda/TestCuda_SubView_a.cpp
cuda/TestCuda_SubView_b.cpp
@@ -171,15 +228,15 @@ IF(Kokkos_ENABLE_Cuda)
cuda/TestCuda_SubView_c10.cpp
cuda/TestCuda_SubView_c11.cpp
cuda/TestCuda_SubView_c12.cpp
+ cuda/TestCuda_Task.cpp
cuda/TestCuda_Team.cpp
- cuda/TestCuda_ViewAPI_a.cpp
+ cuda/TestCuda_TeamReductionScan.cpp
+ cuda/TestCuda_TeamScratch.cpp
cuda/TestCuda_ViewAPI_b.cpp
- cuda/TestCuda_ViewAPI_c.cpp
- cuda/TestCuda_ViewAPI_d.cpp
- cuda/TestCuda_ViewAPI_e.cpp
- cuda/TestCuda_ViewAPI_f.cpp
- cuda/TestCuda_ViewAPI_g.cpp
- cuda/TestCuda_ViewAPI_h.cpp
+ cuda/TestCuda_ViewMapping_a.cpp
+ cuda/TestCuda_ViewMapping_b.cpp
+ cuda/TestCuda_ViewMapping_subview.cpp
+ cuda/TestCuda_ViewOfClass.cpp
COMM serial mpi
NUM_MPI_PROCS 1
FAIL_REGULAR_EXPRESSION " FAILED "
@@ -189,7 +246,13 @@ ENDIF()
TRIBITS_ADD_EXECUTABLE_AND_TEST(
UnitTest_Default
- SOURCES UnitTestMain.cpp TestDefaultDeviceType.cpp TestDefaultDeviceType_a.cpp
+ SOURCES
+ UnitTestMainInit.cpp
+ default/TestDefaultDeviceType.cpp
+ default/TestDefaultDeviceType_a.cpp
+ default/TestDefaultDeviceType_b.cpp
+ default/TestDefaultDeviceType_c.cpp
+ default/TestDefaultDeviceType_d.cpp
COMM serial mpi
NUM_MPI_PROCS 1
FAIL_REGULAR_EXPRESSION " FAILED "
@@ -199,7 +262,7 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
foreach(INITTESTS_NUM RANGE 1 16)
TRIBITS_ADD_EXECUTABLE_AND_TEST(
UnitTest_DefaultInit_${INITTESTS_NUM}
- SOURCES UnitTestMain.cpp TestDefaultDeviceTypeInit_${INITTESTS_NUM}.cpp
+ SOURCES UnitTestMain.cpp default/TestDefaultDeviceTypeInit_${INITTESTS_NUM}.cpp
COMM serial mpi
NUM_MPI_PROCS 1
FAIL_REGULAR_EXPRESSION " FAILED "
diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile
index d93830a28d9db5ae50306c70ae5187062a07c594..41f192a4866ceaebd18211448daa5abe01ff16f4 100644
--- a/lib/kokkos/core/unit_test/Makefile
+++ b/lib/kokkos/core/unit_test/Makefile
@@ -3,9 +3,11 @@ KOKKOS_PATH = ../..
GTEST_PATH = ../../tpls/gtest
vpath %.cpp ${KOKKOS_PATH}/core/unit_test
+vpath %.cpp ${KOKKOS_PATH}/core/unit_test/default
vpath %.cpp ${KOKKOS_PATH}/core/unit_test/serial
vpath %.cpp ${KOKKOS_PATH}/core/unit_test/threads
vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp
+vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget
vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads
vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda
@@ -16,7 +18,7 @@ default: build_all
echo "End Build"
ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
- CXX = $(KOKKOS_PATH)/config/nvcc_wrapper
+ CXX = $(KOKKOS_PATH)/bin/nvcc_wrapper
else
CXX = g++
endif
@@ -33,52 +35,134 @@ TEST_TARGETS =
TARGETS =
ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
- OBJ_CUDA = TestCuda_Other.o TestCuda_Reductions_a.o TestCuda_Reductions_b.o TestCuda_Atomics.o TestCuda_Team.o TestCuda_Spaces.o
- OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o
+ OBJ_CUDA = UnitTestMainInit.o gtest-all.o
+ OBJ_CUDA += TestCuda_Init.o
+ OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o
+ OBJ_CUDA += TestCuda_RangePolicy.o
+ OBJ_CUDA += TestCuda_ViewAPI_b.o
+ OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o
+ OBJ_CUDA += TestCudaUVM_ViewAPI.o
+ OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o
+ OBJ_CUDA += TestCudaHostPinned_ViewAPI.o
+ OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o
+ OBJ_CUDA += TestCuda_ViewOfClass.o
ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
- OBJ_OPENMP += TestCuda_SubView_c_all.o
+ OBJ_CUDA += TestCuda_SubView_c_all.o
else
+ OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o
OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o
OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o
OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o
OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o
endif
- OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o
- OBJ_CUDA += TestCuda_ViewAPI_e.o TestCuda_ViewAPI_f.o TestCuda_ViewAPI_g.o TestCuda_ViewAPI_h.o
- OBJ_CUDA += TestCuda_ViewAPI_s.o
- OBJ_CUDA += UnitTestMain.o gtest-all.o
+ OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o
+ OBJ_CUDA += TestCuda_Complex.o
+ OBJ_CUDA += TestCuda_AtomicOperations.o TestCuda_AtomicViews.o TestCuda_Atomics.o
+ OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o
+ OBJ_CUDA += TestCuda_TeamReductionScan.o
+ OBJ_CUDA += TestCuda_Other.o
+ OBJ_CUDA += TestCuda_MDRange.o
+ OBJ_CUDA += TestCuda_Task.o
+ OBJ_CUDA += TestCuda_Spaces.o
+
TARGETS += KokkosCore_UnitTest_Cuda
+
TEST_TARGETS += test-cuda
endif
ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
- OBJ_THREADS = TestThreads_Other.o TestThreads_Reductions.o TestThreads_Atomics.o TestThreads_Team.o
+
+ OBJ_THREADS = UnitTestMainInit.o gtest-all.o
+ OBJ_THREADS += TestThreads_Init.o
+ OBJ_THREADS += TestThreads_SharedAlloc.o
+ OBJ_THREADS += TestThreads_RangePolicy.o
+ OBJ_THREADS += TestThreads_ViewAPI_b.o
+ OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o
+ OBJ_THREADS += TestThreads_ViewOfClass.o
OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o
OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o
OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o
OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o
OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o
- OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o UnitTestMain.o gtest-all.o
+ OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o
+ OBJ_THREADS += TestThreads_Complex.o
+ OBJ_THREADS += TestThreads_AtomicOperations.o TestThreads_AtomicViews.o TestThreads_Atomics.o
+ OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o
+ OBJ_THREADS += TestThreads_TeamReductionScan.o
+ OBJ_THREADS += TestThreads_Other.o
+ OBJ_THREADS += TestThreads_MDRange.o
+
TARGETS += KokkosCore_UnitTest_Threads
+
TEST_TARGETS += test-threads
endif
ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
- OBJ_OPENMP = TestOpenMP_Other.o TestOpenMP_Reductions.o TestOpenMP_Atomics.o TestOpenMP_Team.o
- OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o
+ OBJ_OPENMP = UnitTestMainInit.o gtest-all.o
+ OBJ_OPENMP += TestOpenMP_Init.o
+ OBJ_OPENMP += TestOpenMP_SharedAlloc.o
+ OBJ_OPENMP += TestOpenMP_RangePolicy.o
+ OBJ_OPENMP += TestOpenMP_ViewAPI_b.o
+ OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o
+ OBJ_OPENMP += TestOpenMP_ViewOfClass.o
ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
OBJ_OPENMP += TestOpenMP_SubView_c_all.o
else
+ OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o
OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o
OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o
OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o
OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o
endif
- OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o UnitTestMain.o gtest-all.o
+ OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o
+ OBJ_OPENMP += TestOpenMP_Complex.o
+ OBJ_OPENMP += TestOpenMP_AtomicOperations.o TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o
+ OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o
+ OBJ_OPENMP += TestOpenMP_TeamReductionScan.o
+ OBJ_OPENMP += TestOpenMP_Other.o
+ OBJ_OPENMP += TestOpenMP_MDRange.o
+ OBJ_OPENMP += TestOpenMP_Task.o
+
TARGETS += KokkosCore_UnitTest_OpenMP
+
TEST_TARGETS += test-openmp
endif
+ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+ OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_b.o #Some commented out code
+ OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_subview.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o
+ #The following subview tests need something like UVM:
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o
+ OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange.o
+ #OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o
+
+ TARGETS += KokkosCore_UnitTest_OpenMPTarget
+
+ TEST_TARGETS += test-openmptarget
+
+endif
+
ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1)
OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o
OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o
@@ -92,22 +176,42 @@ else
endif
OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o UnitTestMain.o gtest-all.o
TARGETS += KokkosCore_UnitTest_Qthreads
+
+ OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o
+ OBJ_QTHREADS2 += TestQthreads_Complex.o
+ TARGETS += KokkosCore_UnitTest_Qthreads2
+
TEST_TARGETS += test-qthreads
endif
ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1)
- OBJ_SERIAL = TestSerial_Other.o TestSerial_Reductions.o TestSerial_Atomics.o TestSerial_Team.o
- OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o
+ OBJ_SERIAL = UnitTestMainInit.o gtest-all.o
+ OBJ_SERIAL += TestSerial_Init.o
+ OBJ_SERIAL += TestSerial_SharedAlloc.o
+ OBJ_SERIAL += TestSerial_RangePolicy.o
+ OBJ_SERIAL += TestSerial_ViewAPI_b.o
+ OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o
+ OBJ_SERIAL += TestSerial_ViewOfClass.o
ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1)
- OBJ_OPENMP += TestSerial_SubView_c_all.o
+ OBJ_SERIAL += TestSerial_SubView_c_all.o
else
- OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o
- OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o
- OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o
- OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o
+ OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o
+ OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o
+ OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o
+ OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o
+ OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o
endif
- OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o UnitTestMain.o gtest-all.o
+ OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o
+ OBJ_SERIAL += TestSerial_Complex.o
+ OBJ_SERIAL += TestSerial_AtomicOperations.o TestSerial_AtomicViews.o TestSerial_Atomics.o
+ OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o
+ OBJ_SERIAL += TestSerial_TeamReductionScan.o
+ OBJ_SERIAL += TestSerial_Other.o
+ OBJ_SERIAL += TestSerial_MDRange.o
+ OBJ_SERIAL += TestSerial_Task.o
+
TARGETS += KokkosCore_UnitTest_Serial
+
TEST_TARGETS += test-serial
endif
@@ -115,7 +219,11 @@ OBJ_HWLOC = TestHWLOC.o UnitTestMain.o gtest-all.o
TARGETS += KokkosCore_UnitTest_HWLOC
TEST_TARGETS += test-hwloc
-OBJ_DEFAULT = TestDefaultDeviceType.o TestDefaultDeviceType_a.o TestDefaultDeviceType_b.o TestDefaultDeviceType_c.o TestDefaultDeviceType_d.o UnitTestMain.o gtest-all.o
+OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o
+ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+ OBJ_DEFAULT += TestDefaultDeviceType.o TestDefaultDeviceType_a.o TestDefaultDeviceType_b.o TestDefaultDeviceType_c.o TestDefaultDeviceType_d.o
+endif
+
TARGETS += KokkosCore_UnitTest_Default
TEST_TARGETS += test-default
@@ -127,31 +235,37 @@ INITTESTS_TEST_TARGETS := $(addprefix test-default-init-,${INITTESTS_NUMBERS})
TEST_TARGETS += ${INITTESTS_TEST_TARGETS}
KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Cuda
+ $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda
KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Threads
+ $(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Threads
KokkosCore_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_OpenMP
+ $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMP
+
+KokkosCore_UnitTest_OpenMPTarget: $(OBJ_OPENMPTARGET) $(KOKKOS_LINK_DEPENDS)
+ $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMPTARGET) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_OpenMPTarget
KokkosCore_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Serial
+ $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Serial
KokkosCore_UnitTest_Qthreads: $(OBJ_QTHREADS) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_QTHREADS) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Qthreads
+ $(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads
+
+KokkosCore_UnitTest_Qthreads2: $(OBJ_QTHREADS2) $(KOKKOS_LINK_DEPENDS)
+ $(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS2) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads2
KokkosCore_UnitTest_HWLOC: $(OBJ_HWLOC) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_HWLOC
+ $(LINK) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HWLOC
KokkosCore_UnitTest_AllocationTracker: $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_AllocationTracker
+ $(LINK) $(EXTRA_PATH) $(OBJ_ALLOCATIONTRACKER) $(KOKKOS_LIBS) $( $(KOKKOS_LDFLAGS) $(LDFLAGS)LIB) -o KokkosCore_UnitTest_AllocationTracker
KokkosCore_UnitTest_Default: $(OBJ_DEFAULT) $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_DEFAULT) $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_Default
+ $(LINK) $(EXTRA_PATH) $(OBJ_DEFAULT) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Default
${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDeviceTypeInit_%.o UnitTestMain.o gtest-all.o $(KOKKOS_LINK_DEPENDS)
- $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) TestDefaultDeviceTypeInit_$*.o UnitTestMain.o gtest-all.o $(KOKKOS_LIBS) $(LIB) -o KokkosCore_UnitTest_DefaultDeviceTypeInit_$*
+ $(LINK) $(EXTRA_PATH) TestDefaultDeviceTypeInit_$*.o UnitTestMain.o gtest-all.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_DefaultDeviceTypeInit_$*
test-cuda: KokkosCore_UnitTest_Cuda
./KokkosCore_UnitTest_Cuda
@@ -162,11 +276,15 @@ test-threads: KokkosCore_UnitTest_Threads
test-openmp: KokkosCore_UnitTest_OpenMP
./KokkosCore_UnitTest_OpenMP
+test-openmptarget: KokkosCore_UnitTest_OpenMPTarget
+ ./KokkosCore_UnitTest_OpenMPTarget
+
test-serial: KokkosCore_UnitTest_Serial
./KokkosCore_UnitTest_Serial
-test-qthreads: KokkosCore_UnitTest_Qthreads
+test-qthreads: KokkosCore_UnitTest_Qthreads KokkosCore_UnitTest_Qthreads2
./KokkosCore_UnitTest_Qthreads
+ ./KokkosCore_UnitTest_Qthreads2
test-hwloc: KokkosCore_UnitTest_HWLOC
./KokkosCore_UnitTest_HWLOC
diff --git a/lib/kokkos/core/unit_test/TestAggregate.hpp b/lib/kokkos/core/unit_test/TestAggregate.hpp
index f09cc5018cb698ec033639a326a29d8fffacec3f..6896a27bfb027f676381d445f2140921f0a289da 100644
--- a/lib/kokkos/core/unit_test/TestAggregate.hpp
+++ b/lib/kokkos/core/unit_test/TestAggregate.hpp
@@ -119,6 +119,11 @@ void TestViewAggregate()
// Kokkos::Array< double, 3 > initialized_with_too_many{ { 1, 2, 3, 4 } };
}
+TEST_F( TEST_CATEGORY, view_aggregate )
+{
+ TestViewAggregate< TEST_EXECSPACE >();
+}
+
} // namespace Test
#endif /* #ifndef TEST_AGGREGATE_HPP */
diff --git a/lib/kokkos/core/unit_test/TestAtomic.hpp b/lib/kokkos/core/unit_test/TestAtomic.hpp
index ff77b8dca6f0437393bacca9d42ed73d359e44d5..e61d5e730c47e51a752eacc0316f6c28bf94fcc3 100644
--- a/lib/kokkos/core/unit_test/TestAtomic.hpp
+++ b/lib/kokkos/core/unit_test/TestAtomic.hpp
@@ -431,3 +431,52 @@ bool Loop( int loop, int test )
}
} // namespace TestAtomic
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, atomics )
+{
+ const int loop_count = 1e4;
+
+ ASSERT_TRUE( ( TestAtomic::Loop< int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+ ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+ ASSERT_TRUE( ( TestAtomic::Loop< long int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< long int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< long int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+ ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+ ASSERT_TRUE( ( TestAtomic::Loop< long long int, TEST_EXECSPACE >( loop_count, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< long long int, TEST_EXECSPACE >( loop_count, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< long long int, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+ ASSERT_TRUE( ( TestAtomic::Loop< double, TEST_EXECSPACE >( loop_count, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< double, TEST_EXECSPACE >( loop_count, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< double, TEST_EXECSPACE >( loop_count, 3 ) ) );
+
+ ASSERT_TRUE( ( TestAtomic::Loop< float, TEST_EXECSPACE >( 100, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< float, TEST_EXECSPACE >( 100, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< float, TEST_EXECSPACE >( 100, 3 ) ) );
+
+#ifndef KOKKOS_ENABLE_OPENMPTARGET
+ ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, TEST_EXECSPACE >( 100, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, TEST_EXECSPACE >( 100, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, TEST_EXECSPACE >( 100, 3 ) ) );
+
+ ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, TEST_EXECSPACE >( 100, 3 ) ) );
+#endif
+}
+
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp
index e3ceca404ff12c1c9e5da04bf70d183fee87dfdd..89b2ee7047ad733110ba09bc331935f96c8d012c 100644
--- a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp
+++ b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp
@@ -1056,4 +1056,85 @@ bool AtomicOperationsTestNonIntegralType( int i0, int i1, int test )
return 0;
}
-} // namespace TestAtomicOperations
+}
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY , atomic_operations )
+{
+ const int start = 1; // Avoid zero for division.
+ const int end = 11;
+ for ( int i = start; i < end; ++i )
+ {
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 5 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 6 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 7 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 8 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 9 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 11 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, TEST_EXECSPACE >( start, end - i, 12 ) ) );
+
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, TEST_EXECSPACE >( start, end - i, 4 ) ) );
+ }
+}
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestAtomicViews.hpp b/lib/kokkos/core/unit_test/TestAtomicViews.hpp
index 71080e5c8216aecd01985139c37bb68931139929..1ebb3fd43fae962ec1c73782d74bfec422fada6c 100644
--- a/lib/kokkos/core/unit_test/TestAtomicViews.hpp
+++ b/lib/kokkos/core/unit_test/TestAtomicViews.hpp
@@ -1437,3 +1437,39 @@ bool AtomicViewsTestNonIntegralType( const int length, int test )
}
} // namespace TestAtomicViews
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, atomic_views_integral )
+{
+ const long length = 1000000;
+ {
+ // Integral Types.
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 4 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 5 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 6 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 7 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, TEST_EXECSPACE >( length, 8 ) ) );
+ }
+}
+
+TEST_F( TEST_CATEGORY, atomic_views_nonintegral )
+{
+ const long length = 1000000;
+ {
+ // Non-Integral Types.
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 1 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 2 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 3 ) ) );
+ ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, TEST_EXECSPACE >( length, 4 ) ) );
+ }
+}
+
+TEST_F( TEST_CATEGORY, atomic_view_api )
+{
+ TestAtomicViews::TestAtomicViewAPI< int, TEST_EXECSPACE >();
+}
+}
diff --git a/lib/kokkos/core/unit_test/TestCXX11.hpp b/lib/kokkos/core/unit_test/TestCXX11.hpp
index e2ad623d9c89cef44c4e55a9096d3dba6796adf6..7e6a0b79d7992f7b6ea5e02190e1339a76d39047 100644
--- a/lib/kokkos/core/unit_test/TestCXX11.hpp
+++ b/lib/kokkos/core/unit_test/TestCXX11.hpp
@@ -343,3 +343,17 @@ bool Test( int test ) {
}
} // namespace TestCXX11
+
+namespace Test {
+TEST_F( TEST_CATEGORY, cxx11 )
+{
+ if ( std::is_same< Kokkos::DefaultExecutionSpace, TEST_EXECSPACE >::value ) {
+ ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 1 ) ) );
+ ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 2 ) ) );
+ ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 3 ) ) );
+ ASSERT_TRUE( ( TestCXX11::Test< TEST_EXECSPACE >( 4 ) ) );
+ }
+}
+
+}
+
diff --git a/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp b/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp
index b53b42b8e05bc906c17f2ad59bdf1ebb9fd62ef7..3ee1c02c5e6e77ae47074949c66d3378c30a53cd 100644
--- a/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp
+++ b/lib/kokkos/core/unit_test/TestCXX11Deduction.hpp
@@ -89,4 +89,11 @@ void test_reduction_deduction()
} // namespace TestCXX11
+namespace Test {
+
+TEST_F( TEST_CATEGORY, reduction_deduction )
+{
+ TestCXX11::test_reduction_deduction< TEST_EXECSPACE >();
+}
+}
#endif
diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
index 45554383446ec13794f9e22bb0819477a7bdb278..fddcc4a2e6ce76925b68caf7908e26f0efffa45d 100644
--- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
+++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
@@ -95,3 +95,10 @@ bool Test() {
}
} // namespace TestCompilerMacros
+
+namespace Test {
+TEST_F( TEST_CATEGORY, compiler_macros )
+{
+ ASSERT_TRUE( ( TestCompilerMacros::Test< TEST_EXECSPACE >() ) );
+}
+}
diff --git a/lib/kokkos/core/unit_test/TestComplex.hpp b/lib/kokkos/core/unit_test/TestComplex.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..36f05612e0972a043af9622801bc1855c58cc62b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestComplex.hpp
@@ -0,0 +1,243 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<Kokkos_Core.hpp>
+#include<cstdio>
+
+namespace Test {
+
+// Test construction and assignment
+
+template<class ExecSpace>
+struct TestComplexConstruction {
+ Kokkos::View<Kokkos::complex<double>*,ExecSpace> d_results;
+ typename Kokkos::View<Kokkos::complex<double>*,ExecSpace>::HostMirror h_results;
+
+ void testit () {
+ d_results = Kokkos::View<Kokkos::complex<double>*,ExecSpace>("TestComplexConstruction",10);
+ h_results = Kokkos::create_mirror_view(d_results);
+
+ Kokkos::parallel_for(Kokkos::RangePolicy<ExecSpace>(0,1), *this);
+ Kokkos::fence();
+ Kokkos::deep_copy(h_results,d_results);
+
+ ASSERT_FLOAT_EQ(h_results(0).real(),1.5); ASSERT_FLOAT_EQ(h_results(0).imag(),2.5);
+ ASSERT_FLOAT_EQ(h_results(1).real(),1.5); ASSERT_FLOAT_EQ(h_results(1).imag(),2.5);
+ ASSERT_FLOAT_EQ(h_results(2).real(),0.0); ASSERT_FLOAT_EQ(h_results(2).imag(),0.0);
+ ASSERT_FLOAT_EQ(h_results(3).real(),3.5); ASSERT_FLOAT_EQ(h_results(3).imag(),0.0);
+ ASSERT_FLOAT_EQ(h_results(4).real(),4.5); ASSERT_FLOAT_EQ(h_results(4).imag(),5.5);
+ ASSERT_FLOAT_EQ(h_results(5).real(),1.5); ASSERT_FLOAT_EQ(h_results(5).imag(),2.5);
+ ASSERT_FLOAT_EQ(h_results(6).real(),4.5); ASSERT_FLOAT_EQ(h_results(6).imag(),5.5);
+ ASSERT_FLOAT_EQ(h_results(7).real(),7.5); ASSERT_FLOAT_EQ(h_results(7).imag(),0.0);
+ ASSERT_FLOAT_EQ(h_results(8).real(),double(8)); ASSERT_FLOAT_EQ(h_results(8).imag(),0.0);
+
+ Kokkos::complex<double> a(1.5,2.5),b(3.25,5.25),r_kk;
+ std::complex<double> sa(a),sb(3.25,5.25),r;
+ r = a; r_kk = a; ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
+ r = sb*a; r_kk = b*a; ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
+ r = sa; r_kk = a; ASSERT_FLOAT_EQ(r.real(),r_kk.real()); ASSERT_FLOAT_EQ(r.imag(),r_kk.imag());
+
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void operator() (const int &i ) const {
+ Kokkos::complex<double> a(1.5,2.5);
+ d_results(0) = a;
+ Kokkos::complex<double> b(a);
+ d_results(1) = b;
+ Kokkos::complex<double> c = Kokkos::complex<double>();
+ d_results(2) = c;
+ Kokkos::complex<double> d(3.5);
+ d_results(3) = d;
+ volatile Kokkos::complex<double> a_v(4.5,5.5);
+ d_results(4) = a_v;
+ volatile Kokkos::complex<double> b_v(a);
+ d_results(5) = b_v;
+ Kokkos::complex<double> e(a_v);
+ d_results(6) = e;
+
+ d_results(7) = double(7.5);
+ d_results(8) = int(8);
+ }
+};
+
+TEST_F(TEST_CATEGORY, complex_construction) {
+ TestComplexConstruction<TEST_EXECSPACE> test;
+ test.testit();
+}
+
+// Test Math FUnction
+
+template<class ExecSpace>
+struct TestComplexBasicMath {
+ Kokkos::View<Kokkos::complex<double>*,ExecSpace> d_results;
+ typename Kokkos::View<Kokkos::complex<double>*,ExecSpace>::HostMirror h_results;
+
+ void testit () {
+ d_results = Kokkos::View<Kokkos::complex<double>*,ExecSpace>("TestComplexBasicMath",20);
+ h_results = Kokkos::create_mirror_view(d_results);
+
+ Kokkos::parallel_for(Kokkos::RangePolicy<ExecSpace>(0,1), *this);
+ Kokkos::fence();
+ Kokkos::deep_copy(h_results,d_results);
+
+ std::complex<double> a(1.5,2.5);
+ std::complex<double> b(3.25,5.75);
+ std::complex<double> d(1.0,2.0);
+ double c = 9.3;
+
+ std::complex<double> r;
+ r = a+b; ASSERT_FLOAT_EQ(h_results(0).real(), r.real()); ASSERT_FLOAT_EQ(h_results(0).imag(), r.imag());
+ r = a-b; ASSERT_FLOAT_EQ(h_results(1).real(), r.real()); ASSERT_FLOAT_EQ(h_results(1).imag(), r.imag());
+ r = a*b; ASSERT_FLOAT_EQ(h_results(2).real(), r.real()); ASSERT_FLOAT_EQ(h_results(2).imag(), r.imag());
+ r = a/b; ASSERT_FLOAT_EQ(h_results(3).real(), r.real()); ASSERT_FLOAT_EQ(h_results(3).imag(), r.imag());
+ r = d+a; ASSERT_FLOAT_EQ(h_results(4).real(), r.real()); ASSERT_FLOAT_EQ(h_results(4).imag(), r.imag());
+ r = d-a; ASSERT_FLOAT_EQ(h_results(5).real(), r.real()); ASSERT_FLOAT_EQ(h_results(5).imag(), r.imag());
+ r = d*a; ASSERT_FLOAT_EQ(h_results(6).real(), r.real()); ASSERT_FLOAT_EQ(h_results(6).imag(), r.imag());
+ r = d/a; ASSERT_FLOAT_EQ(h_results(7).real(), r.real()); ASSERT_FLOAT_EQ(h_results(7).imag(), r.imag());
+ r = a+c; ASSERT_FLOAT_EQ(h_results(8).real(), r.real()); ASSERT_FLOAT_EQ(h_results(8).imag(), r.imag());
+ r = a-c; ASSERT_FLOAT_EQ(h_results(9).real(), r.real()); ASSERT_FLOAT_EQ(h_results(9).imag(), r.imag());
+ r = a*c; ASSERT_FLOAT_EQ(h_results(10).real(), r.real()); ASSERT_FLOAT_EQ(h_results(10).imag(), r.imag());
+ r = a/c; ASSERT_FLOAT_EQ(h_results(11).real(), r.real()); ASSERT_FLOAT_EQ(h_results(11).imag(), r.imag());
+ r = d+c; ASSERT_FLOAT_EQ(h_results(12).real(), r.real()); ASSERT_FLOAT_EQ(h_results(12).imag(), r.imag());
+ r = d-c; ASSERT_FLOAT_EQ(h_results(13).real(), r.real()); ASSERT_FLOAT_EQ(h_results(13).imag(), r.imag());
+ r = d*c; ASSERT_FLOAT_EQ(h_results(14).real(), r.real()); ASSERT_FLOAT_EQ(h_results(14).imag(), r.imag());
+ r = d/c; ASSERT_FLOAT_EQ(h_results(15).real(), r.real()); ASSERT_FLOAT_EQ(h_results(15).imag(), r.imag());
+ r = c+a; ASSERT_FLOAT_EQ(h_results(16).real(), r.real()); ASSERT_FLOAT_EQ(h_results(16).imag(), r.imag());
+ r = c-a; ASSERT_FLOAT_EQ(h_results(17).real(), r.real()); ASSERT_FLOAT_EQ(h_results(17).imag(), r.imag());
+ r = c*a; ASSERT_FLOAT_EQ(h_results(18).real(), r.real()); ASSERT_FLOAT_EQ(h_results(18).imag(), r.imag());
+ r = c/a; ASSERT_FLOAT_EQ(h_results(19).real(), r.real()); ASSERT_FLOAT_EQ(h_results(19).imag(), r.imag());
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void operator() (const int &i ) const {
+ Kokkos::complex<double> a(1.5,2.5);
+ Kokkos::complex<double> b(3.25,5.75);
+ // Basic math complex / complex
+ d_results(0) = a+b;
+ d_results(1) = a-b;
+ d_results(2) = a*b;
+ d_results(3) = a/b;
+ d_results(4) = Kokkos::complex<double>(1.0,2.0);
+ d_results(4) += a;
+ d_results(5) = Kokkos::complex<double>(1.0,2.0);
+ d_results(5) -= a;
+ d_results(6) = Kokkos::complex<double>(1.0,2.0);
+ d_results(6) *= a;
+ d_results(7) = Kokkos::complex<double>(1.0,2.0);
+ d_results(7) /= a;
+
+ // Basic math complex / scalar
+ double c = 9.3;
+ d_results(8) = a+c;
+ d_results(9) = a-c;
+ d_results(10) = a*c;
+ d_results(11) = a/c;
+ d_results(12) = Kokkos::complex<double>(1.0,2.0);
+ d_results(12) += c;
+ d_results(13) = Kokkos::complex<double>(1.0,2.0);
+ d_results(13) -= c;
+ d_results(14) = Kokkos::complex<double>(1.0,2.0);
+ d_results(14) *= c;
+ d_results(15) = Kokkos::complex<double>(1.0,2.0);
+ d_results(15) /= c;
+
+
+ // Basic math scalar / complex
+ d_results(16) = c+a;
+ d_results(17) = c-a;
+ d_results(18) = c*a;
+ d_results(19) = c/a;
+ }
+};
+
+TEST_F(TEST_CATEGORY, complex_basic_math) {
+ TestComplexBasicMath<TEST_EXECSPACE> test;
+ test.testit();
+}
+
+
+template<class ExecSpace>
+struct TestComplexSpecialFunctions {
+ Kokkos::View<Kokkos::complex<double>*,ExecSpace> d_results;
+ typename Kokkos::View<Kokkos::complex<double>*,ExecSpace>::HostMirror h_results;
+
+ void testit () {
+ d_results = Kokkos::View<Kokkos::complex<double>*,ExecSpace>("TestComplexSpecialFunctions",20);
+ h_results = Kokkos::create_mirror_view(d_results);
+
+ Kokkos::parallel_for(Kokkos::RangePolicy<ExecSpace>(0,1), *this);
+ Kokkos::fence();
+ Kokkos::deep_copy(h_results,d_results);
+
+ std::complex<double> a(1.5,2.5);
+ double c = 9.3;
+
+ std::complex<double> r;
+ r = a; ASSERT_FLOAT_EQ(h_results(0).real(), r.real()); ASSERT_FLOAT_EQ(h_results(0).imag(), r.imag());
+ r = std::sqrt(a); ASSERT_FLOAT_EQ(h_results(1).real(), r.real()); ASSERT_FLOAT_EQ(h_results(1).imag(), r.imag());
+ r = std::pow(a,c); ASSERT_FLOAT_EQ(h_results(2).real(), r.real()); ASSERT_FLOAT_EQ(h_results(2).imag(), r.imag());
+ r = std::abs(a); ASSERT_FLOAT_EQ(h_results(3).real(), r.real()); ASSERT_FLOAT_EQ(h_results(3).imag(), r.imag());
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void operator() (const int &i ) const {
+ Kokkos::complex<double> a(1.5,2.5);
+ Kokkos::complex<double> b(3.25,5.75);
+ double c = 9.3;
+
+ d_results(0) = Kokkos::complex<double>(Kokkos::real(a),Kokkos::imag(a));
+ d_results(1) = Kokkos::sqrt(a);
+ d_results(2) = Kokkos::pow(a,c);
+ d_results(3) = Kokkos::abs(a);
+
+ }
+};
+
+TEST_F(TEST_CATEGORY, complex_special_funtions) {
+ TestComplexSpecialFunctions<TEST_EXECSPACE> test;
+ test.testit();
+}
+} // namespace Test
+
+
diff --git a/lib/kokkos/core/unit_test/TestConcurrentBitset.hpp b/lib/kokkos/core/unit_test/TestConcurrentBitset.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..404566cc6f78153d37303eaf978b7fa1763c44da
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestConcurrentBitset.hpp
@@ -0,0 +1,177 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef TEST_CONCURRENTBITSET_HPP
+#define TEST_CONCURRENTBITSET_HPP
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <impl/Kokkos_ConcurrentBitset.hpp>
+
+namespace Test {
+
+template< class DeviceType >
+struct ConcurrentBitset {
+
+ typedef Kokkos::View<uint32_t*,DeviceType> view_unsigned_type ;
+ typedef Kokkos::View<int*,DeviceType> view_int_type ;
+
+ view_unsigned_type bitset ;
+ view_int_type acquired ;
+ uint32_t bitset_count_lg2 ;
+ uint32_t bitset_count_mask ;
+
+ ConcurrentBitset( const uint32_t arg_bitset_count_lg2
+ , const view_unsigned_type & arg_bitset
+ , const view_int_type & arg_acquired )
+ : bitset( arg_bitset ), acquired( arg_acquired )
+ , bitset_count_lg2( arg_bitset_count_lg2 )
+ , bitset_count_mask( uint32_t( 1u << arg_bitset_count_lg2 ) - 1 )
+ {}
+
+ struct TagAcquire {};
+ struct TagRelease {};
+ struct TagReacquire {};
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( TagAcquire , int i , long & update ) const
+ {
+ unsigned hint = Kokkos::Impl::clock_tic() & bitset_count_mask ;
+
+ Kokkos::pair<int,int> result =
+ Kokkos::Impl::concurrent_bitset::acquire_bounded_lg2
+ ( bitset.data() , bitset_count_lg2 , hint );
+
+ acquired(i) = result.first ;
+
+ if ( 0 <= result.first ) ++update ;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( TagRelease , int i , long & update ) const
+ {
+ if ( 0 == ( i % 3 ) && 0 <= acquired(i) ) {
+ Kokkos::Impl::concurrent_bitset::release( bitset.data() , acquired(i) );
+ acquired(i) = -1 ;
+ ++update ;
+ }
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( TagReacquire , int i , long & update ) const
+ {
+ if ( acquired(i) < 0 ) {
+
+ unsigned hint = Kokkos::Impl::clock_tic() & bitset_count_mask ;
+
+ Kokkos::pair<int,int> result = Kokkos::Impl::concurrent_bitset::acquire_bounded_lg2
+ ( bitset.data() , bitset_count_lg2 , hint );
+
+ acquired(i) = result.first ;
+
+ if ( 0 <= result.first ) ++update ;
+ }
+ }
+};
+
+template< class DeviceType >
+void test_concurrent_bitset( int bit_count )
+{
+ typedef ConcurrentBitset< DeviceType > Functor ;
+ typedef typename Functor::view_unsigned_type view_unsigned_type ;
+ typedef typename Functor::view_int_type view_int_type ;
+
+ int bit_count_lg2 = 1 ;
+
+ while ( ( 1 << bit_count_lg2 ) < bit_count ) ++bit_count_lg2 ;
+
+ bit_count = 1 << bit_count_lg2 ;
+
+ const int buffer_length =
+ Kokkos::Impl::concurrent_bitset::buffer_bound_lg2(bit_count_lg2);
+
+ view_unsigned_type bitset("bitset",buffer_length);
+
+ // Try to acquire more than available:
+
+ const size_t n = ( bit_count * 3 ) / 2 ;
+
+ view_int_type acquired("acquired", n );
+
+ typename view_unsigned_type::HostMirror bitset_host =
+ Kokkos::create_mirror_view( bitset );
+
+ Kokkos::deep_copy( bitset , 0u );
+
+ long total = 0 ;
+ long total_release = 0 ;
+ long total_reacquire = 0 ;
+
+ Kokkos::parallel_reduce
+ ( Kokkos::RangePolicy< DeviceType , typename Functor::TagAcquire >(0,n)
+ , Functor( bit_count_lg2 , bitset , acquired )
+ , total );
+
+ ASSERT_EQ( bit_count , total );
+
+ Kokkos::parallel_reduce
+ ( Kokkos::RangePolicy< DeviceType , typename Functor::TagRelease >(0,n)
+ , Functor( bit_count_lg2 , bitset , acquired )
+ , total_release );
+
+ Kokkos::parallel_reduce
+ ( Kokkos::RangePolicy< DeviceType , typename Functor::TagReacquire >(0,n)
+ , Functor( bit_count_lg2 , bitset , acquired )
+ , total_reacquire );
+
+ ASSERT_EQ( total_release , total_reacquire );
+
+}
+
+} // namespace Test
+
+#endif /* #ifndef TEST_CONCURRENTBITSET_HPP */
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp b/lib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp
deleted file mode 100644
index 5d3665b905434d1310dc51e430940b17690baac1..0000000000000000000000000000000000000000
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceType_d.cpp
+++ /dev/null
@@ -1,237 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-// Kokkos v. 2.0
-// Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Core.hpp>
-
-#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-
-#include <TestAtomic.hpp>
-#include <TestViewAPI.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestTeam.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestCXX11.hpp>
-#include <TestTeamVector.hpp>
-#include <TestUtilities.hpp>
-
-namespace Test {
-
-class defaultdevicetype : public ::testing::Test {
-protected:
- static void SetUpTestCase()
- {
- Kokkos::initialize();
- }
-
- static void TearDownTestCase()
- {
- Kokkos::finalize();
- }
-};
-
-TEST_F( defaultdevicetype, test_utilities )
-{
- test_utilities();
-}
-
-TEST_F( defaultdevicetype, long_reduce )
-{
- TestReduce< long, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, double_reduce )
-{
- TestReduce< double, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, long_reduce_dynamic )
-{
- TestReduceDynamic< long, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, double_reduce_dynamic )
-{
- TestReduceDynamic< double, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, long_reduce_dynamic_view )
-{
- TestReduceDynamicView< long, Kokkos::DefaultExecutionSpace >( 100000 );
-}
-
-TEST_F( defaultdevicetype, atomics )
-{
- const int loop_count = 1e4;
-
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::DefaultExecutionSpace >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::DefaultExecutionSpace >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::DefaultExecutionSpace >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::DefaultExecutionSpace >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::DefaultExecutionSpace >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::DefaultExecutionSpace >( 100, 3 ) ) );
-}
-
-/*TEST_F( defaultdevicetype, view_remap )
-{
- enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
- typedef Kokkos::View< double*[N1][N2][N3],
- Kokkos::LayoutRight,
- Kokkos::DefaultExecutionSpace > output_type;
-
- typedef Kokkos::View< int**[N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::DefaultExecutionSpace > input_type;
-
- typedef Kokkos::View< int*[N0][N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::DefaultExecutionSpace > diff_type;
-
- output_type output( "output", N0 );
- input_type input ( "input", N0, N1 );
- diff_type diff ( "diff", N0 );
-
- int value = 0;
- for ( size_t i3 = 0; i3 < N3; ++i3 ) {
- for ( size_t i2 = 0; i2 < N2; ++i2 ) {
- for ( size_t i1 = 0; i1 < N1; ++i1 ) {
- for ( size_t i0 = 0; i0 < N0; ++i0 ) {
- input( i0, i1, i2, i3 ) = ++value;
- }
- }
- }
- }
-
- // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
- Kokkos::deep_copy( output, input );
-
- value = 0;
- for ( size_t i3 = 0; i3 < N3; ++i3 ) {
- for ( size_t i2 = 0; i2 < N2; ++i2 ) {
- for ( size_t i1 = 0; i1 < N1; ++i1 ) {
- for ( size_t i0 = 0; i0 < N0; ++i0 ) {
- ++value;
- ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
- }
- }
- }
- }
-}*/
-
-TEST_F( defaultdevicetype, view_aggregate )
-{
- TestViewAggregate< Kokkos::DefaultExecutionSpace >();
-}
-
-TEST_F( defaultdevicetype, scan )
-{
- TestScan< Kokkos::DefaultExecutionSpace >::test_range( 1, 1000 );
- TestScan< Kokkos::DefaultExecutionSpace >( 1000000 );
- TestScan< Kokkos::DefaultExecutionSpace >( 10000000 );
- Kokkos::DefaultExecutionSpace::fence();
-}
-
-TEST_F( defaultdevicetype, compiler_macros )
-{
- ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::DefaultExecutionSpace >() ) );
-}
-
-TEST_F( defaultdevicetype, cxx11 )
-{
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 1 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 2 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 3 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::DefaultExecutionSpace >( 4 ) ) );
-}
-
-#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND) && !defined(KOKKOS_ARCH_PASCAL)
-TEST_F( defaultdevicetype, team_vector )
-{
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 0 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 1 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 2 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 3 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 4 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::DefaultExecutionSpace >( 5 ) ) );
-}
-#endif
-
-TEST_F( defaultdevicetype, malloc )
-{
- int* data = (int*) Kokkos::kokkos_malloc( 100 * sizeof( int ) );
- ASSERT_NO_THROW( data = (int*) Kokkos::kokkos_realloc( data, 120 * sizeof( int ) ) );
- Kokkos::kokkos_free( data );
-
- int* data2 = (int*) Kokkos::kokkos_malloc( 0 );
- ASSERT_TRUE( data2 == NULL );
- Kokkos::kokkos_free( data2 );
-}
-
-} // namespace Test
-
-#endif
diff --git a/lib/kokkos/core/unit_test/TestFunctorAnalysis.hpp b/lib/kokkos/core/unit_test/TestFunctorAnalysis.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..5bd196d924d30568dd39affdb13efa696d861118
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestFunctorAnalysis.hpp
@@ -0,0 +1,153 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef TEST_FUNCTOR_ANALYSIS_HPP
+#define TEST_FUNCTOR_ANALYSIS_HPP
+
+#include <gtest/gtest.h>
+#include <Kokkos_Core.hpp>
+
+/*--------------------------------------------------------------------------*/
+
+namespace Test {
+
+struct TestFunctorAnalysis_03 {
+
+ struct value_type { double x[2]; };
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( int , value_type & ) const {}
+
+ KOKKOS_INLINE_FUNCTION
+ void join( value_type volatile & , value_type const volatile & ) const {}
+
+ KOKKOS_INLINE_FUNCTION static
+ void init( value_type & ) {}
+};
+
+
+template< class ExecSpace >
+void test_functor_analysis()
+{
+ //------------------------------
+ auto c01 = KOKKOS_LAMBDA(int){} ;
+ typedef Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::FOR
+ , Kokkos::RangePolicy< ExecSpace >
+ , decltype( c01 ) >
+ A01 ;
+
+ typedef typename A01::template Reducer< typename ExecSpace::memory_space >
+ R01 ;
+
+ static_assert( std::is_same< typename A01::value_type , void >::value , "" );
+ static_assert( std::is_same< typename A01::pointer_type , void >::value , "" );
+ static_assert( std::is_same< typename A01::reference_type , void >::value , "" );
+ static_assert( std::is_same< typename R01::functor_type , decltype(c01) >::value , "" );
+
+ static_assert( ! A01::has_join_member_function , "" );
+ static_assert( ! A01::has_init_member_function , "" );
+ static_assert( ! A01::has_final_member_function , "" );
+ static_assert( A01::StaticValueSize == 0 , "" );
+ ASSERT_EQ( R01( & c01 ).length() , 0 );
+
+ //------------------------------
+ auto c02 = KOKKOS_LAMBDA(int,double&){} ;
+ typedef Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::REDUCE
+ , Kokkos::RangePolicy< ExecSpace >
+ , decltype( c02 ) >
+ A02 ;
+ typedef typename A02::template Reducer< typename ExecSpace::memory_space >
+ R02 ;
+
+ static_assert( std::is_same< typename A02::value_type , double >::value , "" );
+ static_assert( std::is_same< typename A02::pointer_type , double * >::value , "" );
+ static_assert( std::is_same< typename A02::reference_type , double & >::value , "" );
+ static_assert( std::is_same< typename R02::functor_type , decltype(c02) >::value , "" );
+
+ static_assert( ! A02::has_join_member_function , "" );
+ static_assert( ! A02::has_init_member_function , "" );
+ static_assert( ! A02::has_final_member_function , "" );
+ static_assert( A02::StaticValueSize == sizeof(double) , "" );
+ ASSERT_EQ( R02( & c02 ).length() , 1 );
+
+ //------------------------------
+
+ TestFunctorAnalysis_03 c03 ;
+ typedef Kokkos::Impl::FunctorAnalysis
+ < Kokkos::Impl::FunctorPatternInterface::REDUCE
+ , Kokkos::RangePolicy< ExecSpace >
+ , TestFunctorAnalysis_03 >
+ A03 ;
+ typedef typename A03::template Reducer< typename ExecSpace::memory_space >
+ R03 ;
+
+ static_assert( std::is_same< typename A03::value_type , TestFunctorAnalysis_03::value_type >::value , "" );
+ static_assert( std::is_same< typename A03::pointer_type , TestFunctorAnalysis_03::value_type * >::value , "" );
+ static_assert( std::is_same< typename A03::reference_type , TestFunctorAnalysis_03::value_type & >::value , "" );
+ static_assert( std::is_same< typename R03::functor_type , TestFunctorAnalysis_03 >::value , "" );
+
+ static_assert( A03::has_join_member_function , "" );
+ static_assert( A03::has_init_member_function , "" );
+ static_assert( ! A03::has_final_member_function , "" );
+ static_assert( A03::StaticValueSize == sizeof(TestFunctorAnalysis_03::value_type) , "" );
+ ASSERT_EQ( R03( & c03 ).length() , 1 );
+
+ //------------------------------
+
+
+
+}
+
+TEST_F( TEST_CATEGORY , functor_analysis )
+{
+ test_functor_analysis< TEST_EXECSPACE >();
+}
+
+}
+
+/*--------------------------------------------------------------------------*/
+
+#endif /* #ifndef TEST_FUNCTOR_ANALYSIS_HPP */
+
diff --git a/lib/kokkos/core/unit_test/TestInit.hpp b/lib/kokkos/core/unit_test/TestInit.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..0b4246a2bfff24a5bf1c3523d959ee3e71f6f9c8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestInit.hpp
@@ -0,0 +1,76 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cstdio>
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+TEST_F( TEST_CATEGORY, init )
+{
+ ;
+}
+
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+
+template<class ExecSpace>
+void test_dispatch () {
+ const int repeat = 100;
+ for ( int i = 0; i < repeat; ++i ) {
+ for ( int j = 0; j < repeat; ++j ) {
+ Kokkos::parallel_for( Kokkos::RangePolicy< TEST_EXECSPACE >( 0, j )
+ , KOKKOS_LAMBDA( int ) {} );
+ }
+ }
+}
+
+TEST_F( TEST_CATEGORY, dispatch )
+{
+ test_dispatch<TEST_EXECSPACE>();
+}
+#endif
+
+}
diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp
index 1dc349cc1268e680aabc0859a771c7a786a388de..091591bcbf5b5f260bb79c49d342b58cfc03f03b 100644
--- a/lib/kokkos/core/unit_test/TestMDRange.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange.hpp
@@ -41,7 +41,7 @@
//@HEADER
*/
-#include <stdio.h>
+#include <cstdio>
#include <gtest/gtest.h>
@@ -1718,4 +1718,19 @@ struct TestMDRange_6D {
} // namespace
+TEST_F( TEST_CATEGORY , mdrange_for ) {
+ TestMDRange_2D< TEST_EXECSPACE >::test_for2( 100, 100 );
+ TestMDRange_3D< TEST_EXECSPACE >::test_for3( 100, 10, 100 );
+ TestMDRange_4D< TEST_EXECSPACE >::test_for4( 100, 10, 10, 10 );
+ TestMDRange_5D< TEST_EXECSPACE >::test_for5( 100, 10, 10, 10, 5 );
+ TestMDRange_6D< TEST_EXECSPACE >::test_for6( 10, 10, 10, 10, 5, 5 );
+}
+
+#ifndef KOKKOS_ENABLE_CUDA
+TEST_F( TEST_CATEGORY , mdrange_reduce ) {
+ TestMDRange_2D< TEST_EXECSPACE >::test_reduce2( 100, 100 );
+ TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 100, 10, 100 );
+}
+#endif
+
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestMemoryPool.hpp b/lib/kokkos/core/unit_test/TestMemoryPool.hpp
index 925f0e35ed6d12d3a822daa63421827fe636c86c..941cd6c26d4a5ada4dd3ac5b583033cd099e4d8f 100644
--- a/lib/kokkos/core/unit_test/TestMemoryPool.hpp
+++ b/lib/kokkos/core/unit_test/TestMemoryPool.hpp
@@ -45,776 +45,273 @@
#ifndef KOKKOS_UNITTEST_MEMPOOL_HPP
#define KOKKOS_UNITTEST_MEMPOOL_HPP
-#include <stdio.h>
+#include <cstdio>
#include <iostream>
#include <cmath>
#include <algorithm>
#include <impl/Kokkos_Timer.hpp>
-//#define TESTMEMORYPOOL_PRINT
-//#define TESTMEMORYPOOL_PRINT_STATUS
-
-#define STRIDE 1
-#ifdef KOKKOS_ENABLE_CUDA
-#define STRIDE_ALLOC 32
-#else
-#define STRIDE_ALLOC 1
-#endif
-
namespace TestMemoryPool {
-struct pointer_obj {
- uint64_t * ptr;
-
- KOKKOS_INLINE_FUNCTION
- pointer_obj() : ptr( 0 ) {}
-};
-
-struct pointer_obj2 {
- void * ptr;
- size_t size;
-
- KOKKOS_INLINE_FUNCTION
- pointer_obj2() : ptr( 0 ), size( 0 ) {}
-};
+template< typename MemSpace = Kokkos::HostSpace >
+void test_host_memory_pool_stats()
+{
+ typedef typename MemSpace::execution_space Space ;
+ typedef typename Kokkos::MemoryPool< Space > MemPool ;
-template < typename PointerView, typename Allocator >
-struct allocate_memory {
- typedef typename PointerView::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
+ const size_t MemoryCapacity = 32000 ;
+ const size_t MinBlockSize = 64 ;
+ const size_t MaxBlockSize = 1024 ;
+ const size_t SuperBlockSize = 4096 ;
- PointerView m_pointers;
- size_t m_chunk_size;
- Allocator m_mempool;
+ MemPool pool( MemSpace()
+ , MemoryCapacity
+ , MinBlockSize
+ , MaxBlockSize
+ , SuperBlockSize
+ );
- allocate_memory( PointerView & ptrs, size_t num_ptrs,
- size_t cs, Allocator & m )
- : m_pointers( ptrs ), m_chunk_size( cs ), m_mempool( m )
{
- // Initialize the view with the out degree of each vertex.
- Kokkos::parallel_for( num_ptrs * STRIDE_ALLOC, *this );
- }
+ typename MemPool::usage_statistics stats ;
- KOKKOS_INLINE_FUNCTION
- void operator()( size_type i ) const
- {
- if ( i % STRIDE_ALLOC == 0 ) {
- m_pointers[i / STRIDE_ALLOC].ptr =
- static_cast< uint64_t * >( m_mempool.allocate( m_chunk_size ) );
- }
- }
-};
-
-template < typename PointerView >
-struct count_invalid_memory {
- typedef typename PointerView::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
- typedef uint64_t value_type;
-
- PointerView m_pointers;
- uint64_t & m_result;
+ pool.get_usage_statistics( stats );
- count_invalid_memory( PointerView & ptrs, size_t num_ptrs, uint64_t & res )
- : m_pointers( ptrs ), m_result( res )
- {
- // Initialize the view with the out degree of each vertex.
- Kokkos::parallel_reduce( num_ptrs * STRIDE, *this, m_result );
+ ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+ ASSERT_LE( MinBlockSize , stats.min_block_bytes );
+ ASSERT_LE( MaxBlockSize , stats.max_block_bytes );
+ ASSERT_LE( SuperBlockSize , stats.superblock_bytes );
}
- KOKKOS_INLINE_FUNCTION
- void init( value_type & v ) const
- { v = 0; }
+ void * p0064 = pool.allocate(64);
+ void * p0128 = pool.allocate(128);
+ void * p0256 = pool.allocate(256);
+ void * p1024 = pool.allocate(1024);
- KOKKOS_INLINE_FUNCTION
- void join( volatile value_type & dst, volatile value_type const & src ) const
- { dst += src; }
+ // Aborts because exceeds max block size:
+ // void * p2048 = pool.allocate(2048);
- KOKKOS_INLINE_FUNCTION
- void operator()( size_type i, value_type & r ) const
- {
- if ( i % STRIDE == 0 ) {
- r += ( m_pointers[i / STRIDE].ptr == 0 );
- }
- }
-};
+ ASSERT_NE( p0064 , (void*) 0 );
+ ASSERT_NE( p0128 , (void*) 0 );
+ ASSERT_NE( p0256 , (void*) 0 );
+ ASSERT_NE( p1024 , (void*) 0 );
-template < typename PointerView >
-struct fill_memory {
- typedef typename PointerView::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
+ pool.deallocate( p0064 , 64 );
+ pool.deallocate( p0128 , 128 );
+ pool.deallocate( p0256 , 256 );
+ pool.deallocate( p1024 , 1024 );
- PointerView m_pointers;
+}
- fill_memory( PointerView & ptrs, size_t num_ptrs ) : m_pointers( ptrs )
- {
- // Initialize the view with the out degree of each vertex.
- Kokkos::parallel_for( num_ptrs * STRIDE, *this );
- }
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
- KOKKOS_INLINE_FUNCTION
- void operator()( size_type i ) const
- {
- if ( i % STRIDE == 0 ) {
- *m_pointers[i / STRIDE].ptr = i / STRIDE;
- }
- }
-};
+template< class DeviceType >
+struct TestMemoryPool_Functor {
-template < typename PointerView >
-struct sum_memory {
- typedef typename PointerView::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
- typedef uint64_t value_type;
+ typedef Kokkos::View< uintptr_t * , DeviceType > ptrs_type ;
+ typedef Kokkos::MemoryPool< DeviceType > pool_type ;
- PointerView m_pointers;
- uint64_t & m_result;
+ pool_type pool ;
+ ptrs_type ptrs ;
- sum_memory( PointerView & ptrs, size_t num_ptrs, uint64_t & res )
- : m_pointers( ptrs ), m_result( res )
- {
- // Initialize the view with the out degree of each vertex.
- Kokkos::parallel_reduce( num_ptrs * STRIDE, *this, m_result );
- }
+ TestMemoryPool_Functor( const pool_type & arg_pool , size_t n )
+ : pool( arg_pool )
+ , ptrs( "ptrs" , n )
+ {}
- KOKKOS_INLINE_FUNCTION
- void init( value_type & v ) const
- { v = 0; }
+ // Specify reduction argument value_type to avoid
+ // confusion with tag-dispatch.
- KOKKOS_INLINE_FUNCTION
- void join( volatile value_type & dst, volatile value_type const & src ) const
- { dst += src; }
+ using value_type = long ;
+
+ struct TagAlloc {};
KOKKOS_INLINE_FUNCTION
- void operator()( size_type i, value_type & r ) const
- {
- if ( i % STRIDE == 0 ) {
- r += *m_pointers[i / STRIDE].ptr;
+ void operator()( TagAlloc , int i , long & update ) const noexcept
+ {
+ unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
+ ptrs(i) = (uintptr_t) pool.allocate( alloc_size );
+ if ( ptrs(i) ) { ++update ; }
}
- }
-};
-
-template < typename PointerView, typename Allocator >
-struct deallocate_memory {
- typedef typename PointerView::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
- PointerView m_pointers;
- size_t m_chunk_size;
- Allocator m_mempool;
-
- deallocate_memory( PointerView & ptrs, size_t num_ptrs,
- size_t cs, Allocator & m )
- : m_pointers( ptrs ), m_chunk_size( cs ), m_mempool( m )
- {
- // Initialize the view with the out degree of each vertex.
- Kokkos::parallel_for( num_ptrs * STRIDE, *this );
- }
+ struct TagDealloc {};
KOKKOS_INLINE_FUNCTION
- void operator()( size_type i ) const
- {
- if ( i % STRIDE == 0 ) {
- m_mempool.deallocate( m_pointers[i / STRIDE].ptr, m_chunk_size );
+ void operator()( TagDealloc , int i , long & update ) const noexcept
+ {
+ if ( ptrs(i) && ( 0 == i % 3 ) ) {
+ unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
+ pool.deallocate( (void*) ptrs(i) , alloc_size );
+ ptrs(i) = 0 ;
+ ++update ;
+ }
}
- }
-};
-template < typename WorkView, typename PointerView, typename ScalarView,
- typename Allocator >
-struct allocate_deallocate_memory {
- typedef typename WorkView::execution_space execution_space;
- typedef typename execution_space::size_type size_type;
-
- WorkView m_work;
- PointerView m_pointers;
- ScalarView m_ptrs_front;
- ScalarView m_ptrs_back;
- Allocator m_mempool;
-
- allocate_deallocate_memory( WorkView & w, size_t work_size, PointerView & p,
- ScalarView pf, ScalarView pb, Allocator & m )
- : m_work( w ), m_pointers( p ), m_ptrs_front( pf ), m_ptrs_back( pb ),
- m_mempool( m )
- {
- // Initialize the view with the out degree of each vertex.
- Kokkos::parallel_for( work_size * STRIDE_ALLOC, *this );
- }
+ struct TagRealloc {};
KOKKOS_INLINE_FUNCTION
- void operator()( size_type i ) const
- {
- if ( i % STRIDE_ALLOC == 0 ) {
- unsigned my_work = m_work[i / STRIDE_ALLOC];
-
- if ( ( my_work & 1 ) == 0 ) {
- // Allocation.
- size_t pos = Kokkos::atomic_fetch_add( &m_ptrs_back(), 1 );
- size_t alloc_size = my_work >> 1;
- m_pointers[pos].ptr = m_mempool.allocate( alloc_size );
- m_pointers[pos].size = alloc_size;
- }
- else {
- // Deallocation.
- size_t pos = Kokkos::atomic_fetch_add( &m_ptrs_front(), 1 );
- m_mempool.deallocate( m_pointers[pos].ptr, m_pointers[pos].size );
+ void operator()( TagRealloc , int i , long & update ) const noexcept
+ {
+ if ( 0 == ptrs(i) ) {
+ unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
+ ptrs(i) = (uintptr_t) pool.allocate( alloc_size );
+ if ( ptrs(i) ) { ++update ; }
}
}
- }
-};
-#define PRECISION 6
-#define SHIFTW 24
-#define SHIFTW2 12
-
-template < typename F >
-void print_results( const std::string & text, F elapsed_time )
-{
- std::cout << std::setw( SHIFTW ) << text << std::setw( SHIFTW2 )
- << std::fixed << std::setprecision( PRECISION ) << elapsed_time
- << std::endl;
-}
-
-template < typename F, typename T >
-void print_results( const std::string & text, unsigned long long width,
- F elapsed_time, T result )
-{
- std::cout << std::setw( SHIFTW ) << text << std::setw( SHIFTW2 )
- << std::fixed << std::setprecision( PRECISION ) << elapsed_time
- << " " << std::setw( width ) << result << std::endl;
-}
-
-template < typename F >
-void print_results( const std::string & text, unsigned long long width,
- F elapsed_time, const std::string & result )
-{
- std::cout << std::setw( SHIFTW ) << text << std::setw( SHIFTW2 )
- << std::fixed << std::setprecision( PRECISION ) << elapsed_time
- << " " << std::setw( width ) << result << std::endl;
-}
-
-// This test slams allocation and deallocation in a worse than real-world usage
-// scenario to see how bad the thread-safety really is by having a loop where
-// all threads allocate and a subsequent loop where all threads deallocate.
-// All of the allocation requests are for equal-sized chunks that are the base
-// chunk size of the memory pool. It also tests initialization of the memory
-// pool and breaking large chunks into smaller chunks to fulfill allocation
-// requests. It verifies that MemoryPool(), allocate(), and deallocate() work
-// correctly.
-template < class Device >
-bool test_mempool( size_t chunk_size, size_t total_size )
-{
- typedef typename Device::execution_space execution_space;
- typedef typename Device::memory_space memory_space;
- typedef Device device_type;
- typedef Kokkos::View< pointer_obj *, device_type > pointer_view;
- typedef Kokkos::Experimental::MemoryPool< device_type > pool_memory_space;
-
- uint64_t result = 0;
- size_t num_chunks = total_size / chunk_size;
- bool return_val = true;
-
- pointer_view pointers( "pointers", num_chunks );
-
-#ifdef TESTMEMORYPOOL_PRINT
- std::cout << "*** test_mempool() ***" << std::endl
- << std::setw( SHIFTW ) << "chunk_size: " << std::setw( 12 )
- << chunk_size << std::endl
- << std::setw( SHIFTW ) << "total_size: " << std::setw( 12 )
- << total_size << std::endl
- << std::setw( SHIFTW ) << "num_chunks: " << std::setw( 12 )
- << num_chunks << std::endl;
-
- double elapsed_time = 0;
- Kokkos::Timer timer;
-#endif
-
- pool_memory_space mempool( memory_space(), total_size * 1.2, 20 );
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "initialize mempool: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
- timer.reset();
-#endif
-
- {
- allocate_memory< pointer_view, pool_memory_space >
- am( pointers, num_chunks, chunk_size, mempool );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "allocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
- timer.reset();
-#endif
-
- {
- count_invalid_memory< pointer_view > sm( pointers, num_chunks, result );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "invalid chunks: ", 16, elapsed_time, result );
- timer.reset();
-#endif
-
- {
- fill_memory< pointer_view > fm( pointers, num_chunks );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "fill chunks: ", elapsed_time );
- timer.reset();
-#endif
-
- {
- sum_memory< pointer_view > sm( pointers, num_chunks, result );
- }
-
- execution_space::fence();
-
-#ifdef TESTMEMORYPOOL_PRINT
- elapsed_time = timer.seconds();
- print_results( "sum chunks: ", 16, elapsed_time, result );
-#endif
-
- if ( result != ( num_chunks * ( num_chunks - 1 ) ) / 2 ) {
- std::cerr << "Invalid sum value in memory." << std::endl;
- return_val = false;
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- timer.reset();
-#endif
+ struct TagMixItUp {};
- {
- deallocate_memory< pointer_view, pool_memory_space >
- dm( pointers, num_chunks, chunk_size, mempool );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "deallocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
- timer.reset();
-#endif
-
- {
- allocate_memory< pointer_view, pool_memory_space >
- am( pointers, num_chunks, chunk_size, mempool );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "allocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
- timer.reset();
-#endif
-
- {
- count_invalid_memory< pointer_view > sm( pointers, num_chunks, result );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "invalid chunks: ", 16, elapsed_time, result );
- timer.reset();
-#endif
-
- {
- fill_memory< pointer_view > fm( pointers, num_chunks );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "fill chunks: ", elapsed_time );
- timer.reset();
-#endif
-
- {
- sum_memory< pointer_view > sm( pointers, num_chunks, result );
- }
-
- execution_space::fence();
-
-#ifdef TESTMEMORYPOOL_PRINT
- elapsed_time = timer.seconds();
- print_results( "sum chunks: ", 16, elapsed_time, result );
-#endif
-
- if ( result != ( num_chunks * ( num_chunks - 1 ) ) / 2 ) {
- std::cerr << "Invalid sum value in memory." << std::endl;
- return_val = false;
- }
+ KOKKOS_INLINE_FUNCTION
+ void operator()( TagMixItUp , int i , long & update ) const noexcept
+ {
+ if ( ptrs(i) && ( 0 == i % 3 ) ) {
-#ifdef TESTMEMORYPOOL_PRINT
- timer.reset();
-#endif
+ unsigned alloc_size = 32 * ( 1 + ( i % 5 ));
- {
- deallocate_memory< pointer_view, pool_memory_space >
- dm( pointers, num_chunks, chunk_size, mempool );
- }
+ pool.deallocate( (void*) ptrs(i) , alloc_size );
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "deallocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
-#endif
+ ptrs(i) = (uintptr_t) pool.allocate( alloc_size );
- return return_val;
-}
+ if ( ptrs(i) ) { ++update ; }
+ }
+ }
+};
-template < typename T >
-T smallest_power2_ge( T val )
+template< class PoolType >
+void print_memory_pool_stats
+ ( typename PoolType::usage_statistics const & stats )
{
- // Find the most significant nonzero bit.
- int first_nonzero_bit = Kokkos::Impl::bit_scan_reverse( val );
-
- // If val is an integral power of 2, ceil( log2( val ) ) is equal to the
- // most significant nonzero bit. Otherwise, you need to add 1.
- int lg2_size = first_nonzero_bit +
- !Kokkos::Impl::is_integral_power_of_two( val );
-
- return T( 1 ) << T( lg2_size );
+ std::cout << "MemoryPool {" << std::endl
+ << " bytes capacity = " << stats.capacity_bytes << std::endl
+ << " bytes used = " << stats.consumed_bytes << std::endl
+ << " bytes reserved = " << stats.reserved_bytes << std::endl
+ << " bytes free = " << ( stats.capacity_bytes -
+ ( stats.consumed_bytes + stats.reserved_bytes ) ) << std::endl
+ << " alloc used = " << stats.consumed_blocks << std::endl
+ << " alloc reserved = " << stats.reserved_blocks << std::endl
+ << " super used = " << stats.consumed_superblocks << std::endl
+ << " super reserved = " << ( stats.capacity_superblocks -
+ stats.consumed_superblocks ) << std::endl
+ << "}" << std::endl ;
}
-// This test makes allocation requests for multiple sizes and interleaves
-// allocation and deallocation.
-//
-// There are 3 phases. The first phase does only allocations to build up a
-// working state for the allocator. The second phase interleaves allocations
-// and deletions. The third phase does only deallocations to undo all the
-// allocations from the first phase. By building first to a working state,
-// allocations and deallocations can happen in any order for the second phase.
-// Each phase performs on multiple chunk sizes.
-template < class Device >
-void test_mempool2( unsigned base_chunk_size, size_t num_chunk_sizes,
- size_t phase1_size, size_t phase2_size )
+template< class DeviceType >
+void test_memory_pool_v2( const bool print_statistics
+ , const bool print_superblocks )
{
-#ifdef TESTMEMORYPOOL_PRINT
- typedef typename Device::execution_space execution_space;
-#endif
- typedef typename Device::memory_space memory_space;
- typedef Device device_type;
- typedef Kokkos::View< unsigned *, device_type > work_view;
- typedef Kokkos::View< size_t, device_type > scalar_view;
- typedef Kokkos::View< pointer_obj2 *, device_type > pointer_view;
- typedef Kokkos::Experimental::MemoryPool< device_type > pool_memory_space;
-
- enum {
- MIN_CHUNK_SIZE = 64,
- MIN_BASE_CHUNK_SIZE = MIN_CHUNK_SIZE / 2 + 1
- };
-
- // Make sure the base chunk size is at least MIN_BASE_CHUNK_SIZE bytes, so
- // all the different chunk sizes translate to different block sizes for the
- // allocator.
- if ( base_chunk_size < MIN_BASE_CHUNK_SIZE ) {
- base_chunk_size = MIN_BASE_CHUNK_SIZE;
- }
-
- // Get the smallest power of 2 >= the base chunk size. The size must be
- // >= MIN_CHUNK_SIZE, though.
- unsigned ceil_base_chunk_size = smallest_power2_ge( base_chunk_size );
- if ( ceil_base_chunk_size < MIN_CHUNK_SIZE ) {
- ceil_base_chunk_size = MIN_CHUNK_SIZE;
- }
-
- // Make sure the phase 1 size is multiples of num_chunk_sizes.
- phase1_size = ( ( phase1_size + num_chunk_sizes - 1 ) / num_chunk_sizes ) *
- num_chunk_sizes;
-
- // Make sure the phase 2 size is multiples of ( 2 * num_chunk_sizes ).
- phase2_size =
- ( ( phase2_size + 2 * num_chunk_sizes - 1 ) / ( 2 * num_chunk_sizes ) ) *
- 2 * num_chunk_sizes;
-
- // The phase2 size must be <= twice the phase1 size so that deallocations
- // can't happen before allocations.
- if ( phase2_size > 2 * phase1_size ) phase2_size = 2 * phase1_size;
+ typedef typename DeviceType::memory_space memory_space ;
+ typedef typename DeviceType::execution_space execution_space ;
+ typedef Kokkos::MemoryPool< DeviceType > pool_type ;
+ typedef TestMemoryPool_Functor< DeviceType > functor_type ;
- size_t phase3_size = phase1_size;
- size_t half_phase2_size = phase2_size / 2;
+ typedef typename functor_type::TagAlloc TagAlloc ;
+ typedef typename functor_type::TagDealloc TagDealloc ;
+ typedef typename functor_type::TagRealloc TagRealloc ;
+ typedef typename functor_type::TagMixItUp TagMixItUp ;
- // Each entry in the work views has the following format. The least
- // significant bit indicates allocation (0) vs. deallocation (1). For
- // allocation, the other bits indicate the desired allocation size.
+ const size_t total_alloc_size = 10000000 ;
+ const unsigned min_block_size = 64 ;
+ const unsigned max_block_size = 256 ;
+ const long nfill = 70000 ;
- // Initialize the phase 1 work view with an equal number of allocations for
- // each chunk size.
- work_view phase1_work( "Phase 1 Work", phase1_size );
- typename work_view::HostMirror host_phase1_work =
- create_mirror_view( phase1_work );
+ for ( uint32_t k = 0 , min_superblock_size = 10000 ;
+ k < 3 ; ++k , min_superblock_size *= 10 ) {
- size_t inner_size = phase1_size / num_chunk_sizes;
- unsigned chunk_size = base_chunk_size;
+ typename pool_type::usage_statistics stats ;
- for ( size_t i = 0; i < num_chunk_sizes; ++i ) {
- for ( size_t j = 0; j < inner_size; ++j ) {
- host_phase1_work[i * inner_size + j] = chunk_size << 1;
- }
+ pool_type pool( memory_space()
+ , total_alloc_size
+ , min_block_size
+ , max_block_size
+ , min_superblock_size );
- chunk_size *= 2;
- }
+ functor_type functor(pool,nfill);
- std::random_shuffle( host_phase1_work.ptr_on_device(),
- host_phase1_work.ptr_on_device() + phase1_size );
+ long result = 0 ;
+ long ndel = 0 ;
- deep_copy( phase1_work, host_phase1_work );
+ Kokkos::parallel_reduce
+ ( Kokkos::RangePolicy< execution_space , TagAlloc >(0,nfill)
+ , functor
+ , result
+ );
- // Initialize the phase 2 work view with half allocations and half
- // deallocations with an equal number of allocations for each chunk size.
- work_view phase2_work( "Phase 2 Work", phase2_size );
- typename work_view::HostMirror host_phase2_work =
- create_mirror_view( phase2_work );
+ pool.get_usage_statistics( stats );
- inner_size = half_phase2_size / num_chunk_sizes;
- chunk_size = base_chunk_size;
+ const int fill_error = ( nfill != result ) ||
+ ( nfill != long(stats.consumed_blocks) );
- for ( size_t i = 0; i < num_chunk_sizes; ++i ) {
- for ( size_t j = 0; j < inner_size; ++j ) {
- host_phase2_work[i * inner_size + j] = chunk_size << 1;
- }
+ if ( fill_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+ if ( fill_error || print_superblocks ) pool.print_state( std::cout );
- chunk_size *= 2;
- }
+ ASSERT_EQ( nfill , result );
+ ASSERT_EQ( nfill , long(stats.consumed_blocks) );
- for ( size_t i = half_phase2_size; i < phase2_size; ++i ) {
- host_phase2_work[i] = 1;
- }
+ Kokkos::parallel_reduce
+ ( Kokkos::RangePolicy< execution_space , TagDealloc >(0,nfill)
+ , functor
+ , ndel
+ );
- std::random_shuffle( host_phase2_work.ptr_on_device(),
- host_phase2_work.ptr_on_device() + phase2_size );
+ pool.get_usage_statistics( stats );
- deep_copy( phase2_work, host_phase2_work );
+ const int del_error = ( nfill - ndel ) != long(stats.consumed_blocks);
- // Initialize the phase 3 work view with all deallocations.
- work_view phase3_work( "Phase 3 Work", phase3_size );
- typename work_view::HostMirror host_phase3_work =
- create_mirror_view( phase3_work );
+ if ( del_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+ if ( del_error || print_superblocks ) pool.print_state( std::cout );
- inner_size = phase3_size / num_chunk_sizes;
+ ASSERT_EQ( ( nfill - ndel ) , long(stats.consumed_blocks) );
- for ( size_t i = 0; i < phase3_size; ++i ) host_phase3_work[i] = 1;
+ Kokkos::parallel_reduce
+ ( Kokkos::RangePolicy< execution_space , TagRealloc >(0,nfill)
+ , functor
+ , result
+ );
- deep_copy( phase3_work, host_phase3_work );
+ pool.get_usage_statistics( stats );
- // Calculate the amount of memory needed for the allocator. We need to know
- // the number of superblocks required for each chunk size and use that to
- // calculate the amount of memory for each chunk size.
- size_t lg_sb_size = 18;
- size_t sb_size = 1 << lg_sb_size;
- size_t total_size = 0;
- size_t allocs_per_size = phase1_size / num_chunk_sizes +
- half_phase2_size / num_chunk_sizes;
+ const int refill_error = ( ndel != result ) ||
+ ( nfill != long(stats.consumed_blocks) );
- chunk_size = ceil_base_chunk_size;
- for ( size_t i = 0; i < num_chunk_sizes; ++i ) {
- size_t my_size = allocs_per_size * chunk_size;
- total_size += ( my_size + sb_size - 1 ) / sb_size * sb_size;
- chunk_size *= 2;
- }
+ if ( refill_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+ if ( refill_error || print_superblocks ) pool.print_state( std::cout );
- // Declare the queue to hold the records for allocated memory. An allocation
- // adds a record to the back of the queue, and a deallocation removes a
- // record from the front of the queue.
- size_t num_allocations = phase1_size + half_phase2_size;
- scalar_view ptrs_front( "Pointers front" );
- scalar_view ptrs_back( "Pointers back" );
-
- pointer_view pointers( "pointers", num_allocations );
-
-#ifdef TESTMEMORYPOOL_PRINT
- printf( "\n*** test_mempool2() ***\n" );
- printf( " num_chunk_sizes: %12zu\n", num_chunk_sizes );
- printf( " base_chunk_size: %12u\n", base_chunk_size );
- printf( " ceil_base_chunk_size: %12u\n", ceil_base_chunk_size );
- printf( " phase1_size: %12zu\n", phase1_size );
- printf( " phase2_size: %12zu\n", phase2_size );
- printf( " phase3_size: %12zu\n", phase3_size );
- printf( " allocs_per_size: %12zu\n", allocs_per_size );
- printf( " num_allocations: %12zu\n", num_allocations );
- printf( " total_size: %12zu\n", total_size );
- fflush( stdout );
-
- double elapsed_time = 0;
- Kokkos::Timer timer;
-#endif
+ ASSERT_EQ( ndel , result );
+ ASSERT_EQ( nfill , long(stats.consumed_blocks) );
- pool_memory_space mempool( memory_space(), total_size * 1.2, lg_sb_size );
+ Kokkos::parallel_reduce
+ ( Kokkos::RangePolicy< execution_space , TagMixItUp >(0,nfill)
+ , functor
+ , result
+ );
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "initialize mempool: ", elapsed_time );
+ pool.get_usage_statistics( stats );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
+ const int mix_error = ( ndel != result ) ||
+ ( nfill != long(stats.consumed_blocks) );
- timer.reset();
-#endif
+ if ( mix_error || print_statistics ) print_memory_pool_stats< pool_type >( stats );
+ if ( mix_error || print_superblocks ) pool.print_state( std::cout );
- {
- allocate_deallocate_memory< work_view, pointer_view, scalar_view,
- pool_memory_space >
- adm( phase1_work, phase1_size, pointers, ptrs_front, ptrs_back, mempool );
+ ASSERT_EQ( ndel , result );
+ ASSERT_EQ( nfill , long(stats.consumed_blocks) );
}
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "phase1: ", elapsed_time );
-
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
-
- timer.reset();
-#endif
-
- {
- allocate_deallocate_memory< work_view, pointer_view, scalar_view,
- pool_memory_space >
- adm( phase2_work, phase2_size, pointers, ptrs_front, ptrs_back, mempool );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "phase2: ", elapsed_time );
-
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
-
- timer.reset();
-#endif
-
- {
- allocate_deallocate_memory< work_view, pointer_view, scalar_view,
- pool_memory_space >
- adm( phase3_work, phase3_size, pointers, ptrs_front, ptrs_back, mempool );
- }
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "phase3: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
-#endif
}
-// Tests for correct behavior when the allocator is out of memory.
-template < class Device >
-void test_memory_exhaustion()
-{
-#ifdef TESTMEMORYPOOL_PRINT
- typedef typename Device::execution_space execution_space;
-#endif
- typedef typename Device::memory_space memory_space;
- typedef Device device_type;
- typedef Kokkos::View< pointer_obj *, device_type > pointer_view;
- typedef Kokkos::Experimental::MemoryPool< device_type > pool_memory_space;
-
- // The allocator will have a single superblock, and allocations will all be
- // of the same chunk size. The allocation loop will attempt to allocate
- // twice the number of chunks as are available in the allocator. The
- // deallocation loop will only free the successfully allocated chunks.
-
- size_t chunk_size = 128;
- size_t num_chunks = 128;
- size_t half_num_chunks = num_chunks / 2;
- size_t superblock_size = chunk_size * half_num_chunks;
- size_t lg_superblock_size =
- Kokkos::Impl::integral_power_of_two( superblock_size );
-
- pointer_view pointers( "pointers", num_chunks );
-
-#ifdef TESTMEMORYPOOL_PRINT
- std::cout << "\n*** test_memory_exhaustion() ***" << std::endl;
-
- double elapsed_time = 0;
- Kokkos::Timer timer;
-#endif
-
- pool_memory_space mempool( memory_space(), superblock_size,
- lg_superblock_size );
-
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "initialize mempool: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
- timer.reset();
-#endif
-
- {
- allocate_memory< pointer_view, pool_memory_space >
- am( pointers, num_chunks, chunk_size, mempool );
- }
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "allocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
- timer.reset();
-#endif
+} // namespace TestMemoryPool {
- {
- // In parallel, the allocations that succeeded were not put contiguously
- // into the pointers View. The whole View can still be looped over and
- // have deallocate called because deallocate will just do nothing for NULL
- // pointers.
- deallocate_memory< pointer_view, pool_memory_space >
- dm( pointers, num_chunks, chunk_size, mempool );
- }
+namespace Test {
-#ifdef TESTMEMORYPOOL_PRINT
- execution_space::fence();
- elapsed_time = timer.seconds();
- print_results( "deallocate chunks: ", elapsed_time );
-#ifdef TESTMEMORYPOOL_PRINT_STATUS
- mempool.print_status();
-#endif
-#endif
+TEST_F( TEST_CATEGORY, memory_pool )
+{
+ TestMemoryPool::test_host_memory_pool_stats<>();
+ TestMemoryPool::test_memory_pool_v2< TEST_EXECSPACE >(false,false);
}
-
}
-#undef TESTMEMORYPOOL_PRINT
-#undef TESTMEMORYPOOL_PRINT_STATUS
-#undef STRIDE
-#undef STRIDE_ALLOC
-
#endif
+
diff --git a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp
index 6f2ca6a61c34b84f96cefd1195a6a11e2a6d32d1..9d5fc6464154dfd948dee9181202556585164bd2 100644
--- a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp
+++ b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp
@@ -48,6 +48,7 @@
#include <sstream>
#include <iostream>
+namespace Test {
struct SomeTag {};
template< class ExecutionSpace >
@@ -526,3 +527,11 @@ private:
test_run_time_parameters_type< Kokkos::TeamPolicy<Kokkos::Schedule<Kokkos::Dynamic>, Kokkos::IndexType<long>, ExecutionSpace, SomeTag > >();
}
};
+
+TEST_F( TEST_CATEGORY, policy_construction )
+{
+ TestRangePolicyConstruction< TEST_EXECSPACE >();
+ TestTeamPolicyConstruction< TEST_EXECSPACE >();
+}
+
+}
diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp
index 90411a57a0c9c871f946dd3a8b04b4af0554b380..f55574761b89170f3d6068bb649bda3944d4aed3 100644
--- a/lib/kokkos/core/unit_test/TestRange.hpp
+++ b/lib/kokkos/core/unit_test/TestRange.hpp
@@ -41,7 +41,7 @@
//@HEADER
*/
-#include <stdio.h>
+#include <cstdio>
#include <Kokkos_Core.hpp>
@@ -61,37 +61,37 @@ struct TestRange {
struct ResetTag {};
struct VerifyResetTag {};
- TestRange( const size_t N )
- : m_flags( Kokkos::ViewAllocateWithoutInitializing( "flags" ), N )
+ int N;
+ TestRange( const size_t N_ )
+ : m_flags( Kokkos::ViewAllocateWithoutInitializing( "flags" ), N_ ), N(N_)
{}
- static void test_for( const size_t N )
+ void test_for()
{
- TestRange functor( N );
- typename view_type::HostMirror host_flags = Kokkos::create_mirror_view( functor.m_flags );
+ typename view_type::HostMirror host_flags = Kokkos::create_mirror_view( m_flags );
- Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor );
- Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyInitTag >( 0, N ), functor );
+ Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
+ Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyInitTag >( 0, N ), *this );
- Kokkos::deep_copy( host_flags, functor.m_flags );
+ Kokkos::deep_copy( host_flags, m_flags );
- size_t error_count = 0;
- for ( size_t i = 0; i < N; ++i ) {
+ int error_count = 0;
+ for ( int i = 0; i < N; ++i ) {
if ( int( i ) != host_flags( i ) ) ++error_count;
}
- ASSERT_EQ( error_count, size_t( 0 ) );
+ ASSERT_EQ( error_count, int( 0 ) );
- Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, ResetTag >( 0, N ), functor );
- Kokkos::parallel_for( std::string( "TestKernelFor" ), Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyResetTag >( 0, N ), functor );
+ Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, ResetTag >( 0, N ), *this );
+ Kokkos::parallel_for( std::string( "TestKernelFor" ), Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyResetTag >( 0, N ), *this );
- Kokkos::deep_copy( host_flags, functor.m_flags );
+ Kokkos::deep_copy( host_flags, m_flags );
error_count = 0;
- for ( size_t i = 0; i < N; ++i ) {
+ for ( int i = 0; i < N; ++i ) {
if ( int( 2 * i ) != host_flags( i ) ) ++error_count;
}
- ASSERT_EQ( error_count, size_t( 0 ) );
+ ASSERT_EQ( error_count, int( 0 ) );
}
KOKKOS_INLINE_FUNCTION
@@ -123,18 +123,17 @@ struct TestRange {
struct OffsetTag {};
- static void test_reduce( const size_t N )
+ void test_reduce( )
{
- TestRange functor( N );
int total = 0;
- Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor );
+ Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
- Kokkos::parallel_reduce( "TestKernelReduce", Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor, total );
+ Kokkos::parallel_reduce( "TestKernelReduce", Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this, total );
// sum( 0 .. N-1 )
ASSERT_EQ( size_t( ( N - 1 ) * ( N ) / 2 ), size_t( total ) );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), functor, total );
+ Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), *this, total );
// sum( 1 .. N )
ASSERT_EQ( size_t( ( N ) * ( N + 1 ) / 2 ), size_t( total ) );
}
@@ -149,13 +148,12 @@ struct TestRange {
//----------------------------------------
- static void test_scan( const size_t N )
+ void test_scan( )
{
- TestRange functor( N );
- Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), functor );
+ Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
- Kokkos::parallel_scan( "TestKernelScan", Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), functor );
+ Kokkos::parallel_scan( "TestKernelScan", Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), *this );
}
KOKKOS_INLINE_FUNCTION
@@ -170,15 +168,17 @@ struct TestRange {
}
}
- static void test_dynamic_policy( const size_t N )
+ void test_dynamic_policy()
{
- typedef Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> > policy_t;
+#if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA)
+ #if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+ typedef Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> > policy_t;
{
Kokkos::View< size_t*, ExecSpace, Kokkos::MemoryTraits<Kokkos::Atomic> > count( "Count", ExecSpace::concurrency() );
Kokkos::View< int*, ExecSpace > a( "A", N );
- Kokkos::parallel_for( policy_t( 0, N ), KOKKOS_LAMBDA ( const typename policy_t::member_type& i ) {
+ Kokkos::parallel_for( policy_t( 0, N ), KOKKOS_LAMBDA ( const int& i ) {
for ( int k = 0; k < ( i < N / 2 ? 1 : 10000 ); k++ ) {
a( i )++;
}
@@ -186,12 +186,12 @@ struct TestRange {
});
int error = 0;
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const typename policy_t::member_type & i, int & lsum ) {
+ Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const int & i, int & lsum ) {
lsum += ( a( i ) != ( i < N / 2 ? 1 : 10000 ) );
}, error );
ASSERT_EQ( error, 0 );
- if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<size_t>( 4 * ExecSpace::concurrency() ) ) ) {
+ if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<int>( 4 * ExecSpace::concurrency() ) ) ) {
size_t min = N;
size_t max = 0;
for ( int t = 0; t < ExecSpace::concurrency(); t++ ) {
@@ -211,7 +211,7 @@ struct TestRange {
Kokkos::View< int*, ExecSpace> a( "A", N );
int sum = 0;
- Kokkos::parallel_reduce( policy_t( 0, N ), KOKKOS_LAMBDA( const typename policy_t::member_type & i, int & lsum ) {
+ Kokkos::parallel_reduce( policy_t( 0, N ), KOKKOS_LAMBDA( const int & i, int & lsum ) {
for ( int k = 0; k < ( i < N / 2 ? 1 : 10000 ); k++ ) {
a( i )++;
}
@@ -221,12 +221,12 @@ struct TestRange {
ASSERT_EQ( sum, N );
int error = 0;
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const typename policy_t::member_type & i, int & lsum ) {
+ Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), KOKKOS_LAMBDA( const int & i, int & lsum ) {
lsum += ( a( i ) != ( i < N / 2 ? 1 : 10000 ) );
}, error );
ASSERT_EQ( error, 0 );
- if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<size_t>( 4 * ExecSpace::concurrency() ) ) ) {
+ if ( ( ExecSpace::concurrency() > (int) 1 ) && ( N > static_cast<int>( 4 * ExecSpace::concurrency() ) ) ) {
size_t min = N;
size_t max = 0;
for ( int t = 0; t < ExecSpace::concurrency(); t++ ) {
@@ -240,9 +240,57 @@ struct TestRange {
//}
}
}
+#endif
+#endif
}
};
} // namespace
+TEST_F( TEST_CATEGORY, range_for )
+{
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(0); f.test_for(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_for(); }
+
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(2); f.test_for(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_for(); }
+
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(1000); f.test_for(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_for(); }
+}
+
+TEST_F( TEST_CATEGORY, range_reduce )
+{
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(0); f.test_reduce(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_reduce(); }
+
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(2); f.test_reduce(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_reduce(); }
+
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(1000); f.test_reduce(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_reduce(); }
+}
+
+#ifndef KOKKOS_ENABLE_OPENMPTARGET
+TEST_F( TEST_CATEGORY, range_scan )
+{
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(0); f.test_scan(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_scan(); }
+#ifndef KOKKOS_ENABLE_CUDA
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(0); f.test_dynamic_policy(); }
+#endif
+
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(2); f.test_scan(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_scan(); }
+#ifndef KOKKOS_ENABLE_CUDA
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(3); f.test_dynamic_policy(); }
+#endif
+
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >f(1000); f.test_scan(); }
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_scan(); }
+#ifndef KOKKOS_ENABLE_CUDA
+ { TestRange< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >f(1001); f.test_dynamic_policy(); }
+#endif
+}
+#endif
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestReduce.hpp b/lib/kokkos/core/unit_test/TestReduce.hpp
index 7e77dadf6249fe3eaa763c0c9848b93965379e7e..86982e6a55fb3db5658d3c3d667564b54656039c 100644
--- a/lib/kokkos/core/unit_test/TestReduce.hpp
+++ b/lib/kokkos/core/unit_test/TestReduce.hpp
@@ -470,640 +470,11 @@ public:
} // namespace
-// Computes y^T*A*x
-// ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar )
-
-#if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || defined( KOKKOS_ENABLE_CUDA_LAMBDA )
-
-template< typename ScalarType, class DeviceType >
-class TestTripleNestedReduce
-{
-public:
- typedef DeviceType execution_space;
- typedef typename execution_space::size_type size_type;
-
- TestTripleNestedReduce( const size_type & nrows, const size_type & ncols
- , const size_type & team_size, const size_type & vector_length )
- {
- run_test( nrows, ncols, team_size, vector_length );
- }
-
- void run_test( const size_type & nrows, const size_type & ncols
- , const size_type & team_size, const size_type & vector_length )
- {
- //typedef Kokkos::LayoutLeft Layout;
- typedef Kokkos::LayoutRight Layout;
-
- typedef Kokkos::View< ScalarType*, DeviceType > ViewVector;
- typedef Kokkos::View< ScalarType**, Layout, DeviceType > ViewMatrix;
-
- ViewVector y( "y", nrows );
- ViewVector x( "x", ncols );
- ViewMatrix A( "A", nrows, ncols );
-
- typedef Kokkos::RangePolicy<DeviceType> range_policy;
-
- // Initialize y vector.
- Kokkos::parallel_for( range_policy( 0, nrows ), KOKKOS_LAMBDA ( const int i ) { y( i ) = 1; } );
-
- // Initialize x vector.
- Kokkos::parallel_for( range_policy( 0, ncols ), KOKKOS_LAMBDA ( const int i ) { x( i ) = 1; } );
-
- typedef Kokkos::TeamPolicy< DeviceType > team_policy;
- typedef typename Kokkos::TeamPolicy< DeviceType >::member_type member_type;
-
- // Initialize A matrix, note 2D indexing computation.
- Kokkos::parallel_for( team_policy( nrows, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type & teamMember ) {
- const int j = teamMember.league_rank();
- Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, ncols ), [&] ( const int i ) {
- A( j, i ) = 1;
- } );
- } );
-
- // Three level parallelism kernel to force caching of vector x.
- ScalarType result = 0.0;
- int chunk_size = 128;
- Kokkos::parallel_reduce( team_policy( nrows / chunk_size, team_size, vector_length ),
- KOKKOS_LAMBDA ( const member_type & teamMember, double & update ) {
- const int row_start = teamMember.league_rank() * chunk_size;
- const int row_end = row_start + chunk_size;
- Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, row_start, row_end ), [&] ( const int i ) {
- ScalarType sum_i = 0.0;
- Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( teamMember, ncols ), [&] ( const int j, ScalarType &innerUpdate ) {
- innerUpdate += A( i, j ) * x( j );
- }, sum_i );
- Kokkos::single( Kokkos::PerThread( teamMember ), [&] () {
- update += y( i ) * sum_i;
- } );
- } );
- }, result );
-
- const ScalarType solution = (ScalarType) nrows * (ScalarType) ncols;
- ASSERT_EQ( solution, result );
- }
-};
-
-#else // #if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || defined( KOKKOS_ENABLE_CUDA_LAMBDA )
-
-template< typename ScalarType, class DeviceType >
-class TestTripleNestedReduce
-{
-public:
- typedef DeviceType execution_space;
- typedef typename execution_space::size_type size_type;
-
- TestTripleNestedReduce( const size_type &, const size_type
- , const size_type &, const size_type )
- {}
-};
-
-#endif
//--------------------------------------------------------------------------
namespace Test {
-namespace ReduceCombinatorical {
-
-template< class Scalar, class Space = Kokkos::HostSpace >
-struct AddPlus {
-public:
- // Required.
- typedef AddPlus reducer_type;
- typedef Scalar value_type;
-
- typedef Kokkos::View< value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
-
-private:
- result_view_type result;
-
-public:
- AddPlus( value_type & result_ ) : result( &result_ ) {}
-
- // Required.
- KOKKOS_INLINE_FUNCTION
- void join( value_type & dest, const value_type & src ) const {
- dest += src + 1;
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile value_type & dest, const volatile value_type & src ) const {
- dest += src + 1;
- }
-
- // Optional.
- KOKKOS_INLINE_FUNCTION
- void init( value_type & val ) const {
- val = value_type();
- }
-
- result_view_type result_view() const {
- return result;
- }
-};
-
-template< int ISTEAM >
-struct FunctorScalar;
-
-template<>
-struct FunctorScalar< 0 > {
- Kokkos::View< double > result;
-
- FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-};
-
-template<>
-struct FunctorScalar< 1 > {
- typedef Kokkos::TeamPolicy<>::member_type team_type;
-
- Kokkos::View< double > result;
-
- FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const team_type & team, double & update ) const {
- update += 1.0 / team.team_size() * team.league_rank();
- }
-};
-
-template< int ISTEAM >
-struct FunctorScalarInit;
-
-template<>
-struct FunctorScalarInit< 0 > {
- Kokkos::View< double > result;
-
- FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( double & update ) const {
- update = 0.0;
- }
-};
-
-template<>
-struct FunctorScalarInit< 1 > {
- typedef Kokkos::TeamPolicy<>::member_type team_type;
-
- Kokkos::View< double > result;
-
- FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const team_type & team, double & update ) const {
- update += 1.0 / team.team_size() * team.league_rank();
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( double & update ) const {
- update = 0.0;
- }
-};
-
-template< int ISTEAM >
-struct FunctorScalarFinal;
-
-template<>
-struct FunctorScalarFinal< 0 > {
- Kokkos::View<double> result;
-
- FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-
- KOKKOS_INLINE_FUNCTION
- void final( double & update ) const {
- result() = update;
- }
-};
-
-template<>
-struct FunctorScalarFinal< 1 > {
- typedef Kokkos::TeamPolicy<>::member_type team_type;
-
- Kokkos::View< double > result;
-
- FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const team_type & team, double & update ) const {
- update += 1.0 / team.team_size() * team.league_rank();
- }
-
- KOKKOS_INLINE_FUNCTION
- void final( double & update ) const {
- result() = update;
- }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoin;
-
-template<>
-struct FunctorScalarJoin< 0 > {
- Kokkos::View<double> result;
-
- FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-};
-
-template<>
-struct FunctorScalarJoin< 1 > {
- typedef Kokkos::TeamPolicy<>::member_type team_type;
-
- Kokkos::View< double > result;
-
- FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const team_type & team, double & update ) const {
- update += 1.0 / team.team_size() * team.league_rank();
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoinFinal;
-
-template<>
-struct FunctorScalarJoinFinal< 0 > {
- Kokkos::View< double > result;
-
- FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void final( double & update ) const {
- result() = update;
- }
-};
-
-template<>
-struct FunctorScalarJoinFinal< 1 > {
- typedef Kokkos::TeamPolicy<>::member_type team_type;
-
- Kokkos::View< double > result;
-
- FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const team_type & team, double & update ) const {
- update += 1.0 / team.team_size() * team.league_rank();
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void final( double & update ) const {
- result() = update;
- }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoinInit;
-
-template<>
-struct FunctorScalarJoinInit< 0 > {
- Kokkos::View< double > result;
-
- FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( double & update ) const {
- update = 0.0;
- }
-};
-
-template<>
-struct FunctorScalarJoinInit< 1 > {
- typedef Kokkos::TeamPolicy<>::member_type team_type;
-
- Kokkos::View< double > result;
-
- FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const team_type & team, double & update ) const {
- update += 1.0 / team.team_size() * team.league_rank();
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( double & update ) const {
- update = 0.0;
- }
-};
-
-template< int ISTEAM >
-struct FunctorScalarJoinFinalInit;
-
-template<>
-struct FunctorScalarJoinFinalInit< 0 > {
- Kokkos::View<double> result;
-
- FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void final( double & update ) const {
- result() = update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( double & update ) const {
- update = 0.0;
- }
-};
-
-template<>
-struct FunctorScalarJoinFinalInit< 1 > {
- typedef Kokkos::TeamPolicy<>::member_type team_type;
-
- Kokkos::View< double > result;
-
- FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const team_type & team, double & update ) const {
- update += 1.0 / team.team_size() * team.league_rank();
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double & dst, const volatile double & update ) const {
- dst += update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void final( double & update ) const {
- result() = update;
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( double & update ) const {
- update = 0.0;
- }
-};
-
-struct Functor1 {
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, double & update ) const {
- update += i;
- }
-};
-
-struct Functor2 {
- typedef double value_type[];
-
- const unsigned value_count;
-
- Functor2( unsigned n ) : value_count( n ) {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const unsigned & i, double update[] ) const {
- for ( unsigned j = 0; j < value_count; j++ ) {
- update[j] += i;
- }
- }
-
- KOKKOS_INLINE_FUNCTION
- void init( double dst[] ) const
- {
- for ( unsigned i = 0; i < value_count; ++i ) dst[i] = 0;
- }
-
- KOKKOS_INLINE_FUNCTION
- void join( volatile double dst[],
- const volatile double src[] ) const
- {
- for ( unsigned i = 0; i < value_count; ++i ) dst[i] += src[i];
- }
-};
-
-} // namespace ReduceCombinatorical
-
-} // namespace Test
-
-namespace Test {
-
-template< class ExecSpace = Kokkos::DefaultExecutionSpace >
-struct TestReduceCombinatoricalInstantiation {
- template< class ... Args >
- static void CallParallelReduce( Args... args ) {
- Kokkos::parallel_reduce( args... );
- }
-
- template< class ... Args >
- static void AddReturnArgument( Args... args ) {
- Kokkos::View< double, Kokkos::HostSpace > result_view( "ResultView" );
- double expected_result = 1000.0 * 999.0 / 2.0;
-
- double value = 0;
- Kokkos::parallel_reduce( args..., value );
- ASSERT_EQ( expected_result, value );
-
- result_view() = 0;
- CallParallelReduce( args..., result_view );
- ASSERT_EQ( expected_result, result_view() );
-
- value = 0;
- CallParallelReduce( args..., Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> >( &value ) );
- ASSERT_EQ( expected_result, value );
-
- result_view() = 0;
- const Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_const_um = result_view;
- CallParallelReduce( args..., result_view_const_um );
- ASSERT_EQ( expected_result, result_view_const_um() );
-
- value = 0;
- CallParallelReduce( args..., Test::ReduceCombinatorical::AddPlus< double >( value ) );
- if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
- ASSERT_TRUE( expected_result < value );
- }
- else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
- ASSERT_TRUE( expected_result <= value );
- }
- else {
- ASSERT_EQ( expected_result, value );
- }
-
- value = 0;
- Test::ReduceCombinatorical::AddPlus< double > add( value );
- CallParallelReduce( args..., add );
- if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
- ASSERT_TRUE( expected_result < value );
- }
- else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
- ASSERT_TRUE( expected_result <= value );
- }
- else {
- ASSERT_EQ( expected_result, value );
- }
- }
-
- template< class ... Args >
- static void AddLambdaRange( void*, Args... args ) {
- AddReturnArgument( args..., KOKKOS_LAMBDA ( const int & i, double & lsum ) {
- lsum += i;
- });
- }
-
- template< class ... Args >
- static void AddLambdaTeam( void*, Args... args ) {
- AddReturnArgument( args..., KOKKOS_LAMBDA ( const Kokkos::TeamPolicy<>::member_type & team, double & update ) {
- update += 1.0 / team.team_size() * team.league_rank();
- });
- }
-
- template< class ... Args >
- static void AddLambdaRange( Kokkos::InvalidType, Args... args ) {}
-
- template< class ... Args >
- static void AddLambdaTeam( Kokkos::InvalidType, Args... args ) {}
-
- template< int ISTEAM, class ... Args >
- static void AddFunctor( Args... args ) {
- Kokkos::View< double > result_view( "FunctorView" );
- auto h_r = Kokkos::create_mirror_view( result_view );
- Test::ReduceCombinatorical::FunctorScalar< ISTEAM > functor( result_view );
- double expected_result = 1000.0 * 999.0 / 2.0;
-
- AddReturnArgument( args..., functor );
- AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalar< ISTEAM >( result_view ) );
- AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarInit< ISTEAM >( result_view ) );
- AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoin< ISTEAM >( result_view ) );
- AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoinInit< ISTEAM >( result_view ) );
-
- h_r() = 0;
- Kokkos::deep_copy( result_view, h_r );
- CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarFinal< ISTEAM >( result_view ) );
- Kokkos::deep_copy( h_r, result_view );
- ASSERT_EQ( expected_result, h_r() );
-
- h_r() = 0;
- Kokkos::deep_copy( result_view, h_r );
- CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinal< ISTEAM >( result_view ) );
- Kokkos::deep_copy( h_r, result_view );
- ASSERT_EQ( expected_result, h_r() );
-
- h_r() = 0;
- Kokkos::deep_copy( result_view, h_r );
- CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinalInit< ISTEAM >( result_view ) );
- Kokkos::deep_copy( h_r, result_view );
- ASSERT_EQ( expected_result, h_r() );
- }
-
- template< class ... Args >
- static void AddFunctorLambdaRange( Args... args ) {
- AddFunctor< 0, Args... >( args... );
-#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
- AddLambdaRange( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
-#endif
- }
-
- template< class ... Args >
- static void AddFunctorLambdaTeam( Args... args ) {
- AddFunctor< 1, Args... >( args... );
-#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
- AddLambdaTeam( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
-#endif
- }
-
- template< class ... Args >
- static void AddPolicy( Args... args ) {
- int N = 1000;
- Kokkos::RangePolicy< ExecSpace > policy( 0, N );
-
- AddFunctorLambdaRange( args..., 1000 );
- AddFunctorLambdaRange( args..., N );
- AddFunctorLambdaRange( args..., policy );
- AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace >( 0, N ) );
- AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ) );
- AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( 0, N ).set_chunk_size( 10 ) );
- AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ).set_chunk_size( 10 ) );
-
- AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace >( N, Kokkos::AUTO ) );
- AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ) );
- AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
- AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
- }
-
- static void execute_a() {
- AddPolicy();
- }
-
- static void execute_b() {
- std::string s( "Std::String" );
- AddPolicy( s.c_str() );
- AddPolicy( "Char Constant" );
- }
-
- static void execute_c() {
- std::string s( "Std::String" );
- AddPolicy( s );
- }
-};
-
template< class Scalar, class ExecSpace = Kokkos::DefaultExecutionSpace >
struct TestReducers {
struct SumFunctor {
@@ -1201,15 +572,6 @@ struct TestReducers {
}
};
- struct BXorFunctor {
- Kokkos::View< const Scalar*, ExecSpace > values;
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, Scalar & value ) const {
- value = value ^ values( i );
- }
- };
-
struct LAndFunctor {
Kokkos::View< const Scalar*, ExecSpace > values;
@@ -1228,15 +590,6 @@ struct TestReducers {
}
};
- struct LXorFunctor {
- Kokkos::View< const Scalar*, ExecSpace > values;
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int & i, Scalar & value ) const {
- value = value ? ( !values( i ) ) : values( i );
- }
- };
-
static void test_sum( int N ) {
Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
auto h_values = Kokkos::create_mirror_view( values );
@@ -1259,21 +612,10 @@ struct TestReducers {
ASSERT_EQ( sum_scalar, reference_sum );
- Scalar sum_scalar_view = reducer_scalar.result_view()();
+ Scalar sum_scalar_view = reducer_scalar.reference();
ASSERT_EQ( sum_scalar_view, reference_sum );
}
- {
- Scalar sum_scalar_init = init;
- Kokkos::Experimental::Sum< Scalar > reducer_scalar_init( sum_scalar_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
- ASSERT_EQ( sum_scalar_init, reference_sum );
-
- Scalar sum_scalar_init_view = reducer_scalar_init.result_view()();
- ASSERT_EQ( sum_scalar_init_view, reference_sum );
- }
-
{
Kokkos::View< Scalar, Kokkos::HostSpace> sum_view( "View" );
sum_view() = init;
@@ -1283,22 +625,9 @@ struct TestReducers {
Scalar sum_view_scalar = sum_view();
ASSERT_EQ( sum_view_scalar, reference_sum );
- Scalar sum_view_view = reducer_view.result_view()();
+ Scalar sum_view_view = reducer_view.reference();
ASSERT_EQ( sum_view_view, reference_sum );
}
-
- {
- Kokkos::View< Scalar, Kokkos::HostSpace > sum_view_init( "View" );
- sum_view_init() = init;
- Kokkos::Experimental::Sum< Scalar > reducer_view_init( sum_view_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
- Scalar sum_view_init_scalar = sum_view_init();
- ASSERT_EQ( sum_view_init_scalar, reference_sum );
-
- Scalar sum_view_init_view = reducer_view_init.result_view()();
- ASSERT_EQ( sum_view_init_view, reference_sum );
- }
}
static void test_prod( int N ) {
@@ -1316,7 +645,6 @@ struct TestReducers {
f.values = values;
Scalar init = 1;
- if ( std::is_arithmetic< Scalar >::value )
{
Scalar prod_scalar = init;
Kokkos::Experimental::Prod< Scalar > reducer_scalar( prod_scalar );
@@ -1324,22 +652,10 @@ struct TestReducers {
ASSERT_EQ( prod_scalar, reference_prod );
- Scalar prod_scalar_view = reducer_scalar.result_view()();
+ Scalar prod_scalar_view = reducer_scalar.reference();
ASSERT_EQ( prod_scalar_view, reference_prod );
}
- {
- Scalar prod_scalar_init = init;
- Kokkos::Experimental::Prod< Scalar > reducer_scalar_init( prod_scalar_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
- ASSERT_EQ( prod_scalar_init, reference_prod );
-
- Scalar prod_scalar_init_view = reducer_scalar_init.result_view()();
- ASSERT_EQ( prod_scalar_init_view, reference_prod );
- }
-
- if ( std::is_arithmetic< Scalar >::value )
{
Kokkos::View< Scalar, Kokkos::HostSpace > prod_view( "View" );
prod_view() = init;
@@ -1349,22 +665,9 @@ struct TestReducers {
Scalar prod_view_scalar = prod_view();
ASSERT_EQ( prod_view_scalar, reference_prod );
- Scalar prod_view_view = reducer_view.result_view()();
+ Scalar prod_view_view = reducer_view.reference();
ASSERT_EQ( prod_view_view, reference_prod );
}
-
- {
- Kokkos::View< Scalar, Kokkos::HostSpace > prod_view_init( "View" );
- prod_view_init() = init;
- Kokkos::Experimental::Prod< Scalar > reducer_view_init( prod_view_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
- Scalar prod_view_init_scalar = prod_view_init();
- ASSERT_EQ( prod_view_init_scalar, reference_prod );
-
- Scalar prod_view_init_view = reducer_view_init.result_view()();
- ASSERT_EQ( prod_view_init_view, reference_prod );
- }
}
static void test_min( int N ) {
@@ -1390,21 +693,10 @@ struct TestReducers {
ASSERT_EQ( min_scalar, reference_min );
- Scalar min_scalar_view = reducer_scalar.result_view()();
+ Scalar min_scalar_view = reducer_scalar.reference();
ASSERT_EQ( min_scalar_view, reference_min );
}
- {
- Scalar min_scalar_init = init;
- Kokkos::Experimental::Min< Scalar > reducer_scalar_init( min_scalar_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
- ASSERT_EQ( min_scalar_init, reference_min );
-
- Scalar min_scalar_init_view = reducer_scalar_init.result_view()();
- ASSERT_EQ( min_scalar_init_view, reference_min );
- }
-
{
Kokkos::View< Scalar, Kokkos::HostSpace > min_view( "View" );
min_view() = init;
@@ -1414,22 +706,9 @@ struct TestReducers {
Scalar min_view_scalar = min_view();
ASSERT_EQ( min_view_scalar, reference_min );
- Scalar min_view_view = reducer_view.result_view()();
+ Scalar min_view_view = reducer_view.reference();
ASSERT_EQ( min_view_view, reference_min );
}
-
- {
- Kokkos::View< Scalar, Kokkos::HostSpace > min_view_init( "View" );
- min_view_init() = init;
- Kokkos::Experimental::Min< Scalar > reducer_view_init( min_view_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
- Scalar min_view_init_scalar = min_view_init();
- ASSERT_EQ( min_view_init_scalar, reference_min );
-
- Scalar min_view_init_view = reducer_view_init.result_view()();
- ASSERT_EQ( min_view_init_view, reference_min );
- }
}
static void test_max( int N ) {
@@ -1455,21 +734,10 @@ struct TestReducers {
ASSERT_EQ( max_scalar, reference_max );
- Scalar max_scalar_view = reducer_scalar.result_view()();
+ Scalar max_scalar_view = reducer_scalar.reference();
ASSERT_EQ( max_scalar_view, reference_max );
}
- {
- Scalar max_scalar_init = init;
- Kokkos::Experimental::Max< Scalar > reducer_scalar_init( max_scalar_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
- ASSERT_EQ( max_scalar_init, reference_max );
-
- Scalar max_scalar_init_view = reducer_scalar_init.result_view()();
- ASSERT_EQ( max_scalar_init_view, reference_max );
- }
-
{
Kokkos::View< Scalar, Kokkos::HostSpace > max_view( "View" );
max_view() = init;
@@ -1479,22 +747,9 @@ struct TestReducers {
Scalar max_view_scalar = max_view();
ASSERT_EQ( max_view_scalar, reference_max );
- Scalar max_view_view = reducer_view.result_view()();
+ Scalar max_view_view = reducer_view.reference();
ASSERT_EQ( max_view_view, reference_max );
}
-
- {
- Kokkos::View< Scalar, Kokkos::HostSpace > max_view_init( "View" );
- max_view_init() = init;
- Kokkos::Experimental::Max< Scalar > reducer_view_init( max_view_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
- Scalar max_view_init_scalar = max_view_init();
- ASSERT_EQ( max_view_init_scalar, reference_max );
-
- Scalar max_view_init_view = reducer_view_init.result_view()();
- ASSERT_EQ( max_view_init_view, reference_max );
- }
}
static void test_minloc( int N ) {
@@ -1521,7 +776,6 @@ struct TestReducers {
MinLocFunctor f;
f.values = values;
- Scalar init = std::numeric_limits< Scalar >::max();
{
value_type min_scalar;
@@ -1531,24 +785,11 @@ struct TestReducers {
ASSERT_EQ( min_scalar.val, reference_min );
ASSERT_EQ( min_scalar.loc, reference_loc );
- value_type min_scalar_view = reducer_scalar.result_view()();
+ value_type min_scalar_view = reducer_scalar.reference();
ASSERT_EQ( min_scalar_view.val, reference_min );
ASSERT_EQ( min_scalar_view.loc, reference_loc );
}
- {
- value_type min_scalar_init;
- Kokkos::Experimental::MinLoc< Scalar, int > reducer_scalar_init( min_scalar_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
- ASSERT_EQ( min_scalar_init.val, reference_min );
- ASSERT_EQ( min_scalar_init.loc, reference_loc );
-
- value_type min_scalar_init_view = reducer_scalar_init.result_view()();
- ASSERT_EQ( min_scalar_init_view.val, reference_min );
- ASSERT_EQ( min_scalar_init_view.loc, reference_loc );
- }
-
{
Kokkos::View< value_type, Kokkos::HostSpace > min_view( "View" );
Kokkos::Experimental::MinLoc< Scalar, int > reducer_view( min_view );
@@ -1558,24 +799,10 @@ struct TestReducers {
ASSERT_EQ( min_view_scalar.val, reference_min );
ASSERT_EQ( min_view_scalar.loc, reference_loc );
- value_type min_view_view = reducer_view.result_view()();
+ value_type min_view_view = reducer_view.reference();
ASSERT_EQ( min_view_view.val, reference_min );
ASSERT_EQ( min_view_view.loc, reference_loc );
}
-
- {
- Kokkos::View< value_type, Kokkos::HostSpace > min_view_init( "View" );
- Kokkos::Experimental::MinLoc< Scalar, int > reducer_view_init( min_view_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
- value_type min_view_init_scalar = min_view_init();
- ASSERT_EQ( min_view_init_scalar.val, reference_min );
- ASSERT_EQ( min_view_init_scalar.loc, reference_loc );
-
- value_type min_view_init_view = reducer_view_init.result_view()();
- ASSERT_EQ( min_view_init_view.val, reference_min );
- ASSERT_EQ( min_view_init_view.loc, reference_loc );
- }
}
static void test_maxloc( int N ) {
@@ -1602,7 +829,6 @@ struct TestReducers {
MaxLocFunctor f;
f.values = values;
- Scalar init = std::numeric_limits< Scalar >::min();
{
value_type max_scalar;
@@ -1612,24 +838,11 @@ struct TestReducers {
ASSERT_EQ( max_scalar.val, reference_max );
ASSERT_EQ( max_scalar.loc, reference_loc );
- value_type max_scalar_view = reducer_scalar.result_view()();
+ value_type max_scalar_view = reducer_scalar.reference();
ASSERT_EQ( max_scalar_view.val, reference_max );
ASSERT_EQ( max_scalar_view.loc, reference_loc );
}
- {
- value_type max_scalar_init;
- Kokkos::Experimental::MaxLoc< Scalar, int > reducer_scalar_init( max_scalar_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
- ASSERT_EQ( max_scalar_init.val, reference_max );
- ASSERT_EQ( max_scalar_init.loc, reference_loc );
-
- value_type max_scalar_init_view = reducer_scalar_init.result_view()();
- ASSERT_EQ( max_scalar_init_view.val, reference_max );
- ASSERT_EQ( max_scalar_init_view.loc, reference_loc );
- }
-
{
Kokkos::View< value_type, Kokkos::HostSpace > max_view( "View" );
Kokkos::Experimental::MaxLoc< Scalar, int > reducer_view( max_view );
@@ -1639,24 +852,10 @@ struct TestReducers {
ASSERT_EQ( max_view_scalar.val, reference_max );
ASSERT_EQ( max_view_scalar.loc, reference_loc );
- value_type max_view_view = reducer_view.result_view()();
+ value_type max_view_view = reducer_view.reference();
ASSERT_EQ( max_view_view.val, reference_max );
ASSERT_EQ( max_view_view.loc, reference_loc );
}
-
- {
- Kokkos::View< value_type, Kokkos::HostSpace > max_view_init( "View" );
- Kokkos::Experimental::MaxLoc< Scalar, int > reducer_view_init( max_view_init, init );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
- value_type max_view_init_scalar = max_view_init();
- ASSERT_EQ( max_view_init_scalar.val, reference_max );
- ASSERT_EQ( max_view_init_scalar.loc, reference_loc );
-
- value_type max_view_init_view = reducer_view_init.result_view()();
- ASSERT_EQ( max_view_init_view.val, reference_max );
- ASSERT_EQ( max_view_init_view.loc, reference_loc );
- }
}
static void test_minmaxloc( int N ) {
@@ -1699,8 +898,6 @@ struct TestReducers {
MinMaxLocFunctor f;
f.values = values;
- Scalar init_min = std::numeric_limits< Scalar >::max();
- Scalar init_max = std::numeric_limits< Scalar >::min();
{
value_type minmax_scalar;
@@ -1726,30 +923,13 @@ struct TestReducers {
ASSERT_EQ( minmax_scalar.max_loc, reference_maxloc );
- value_type minmax_scalar_view = reducer_scalar.result_view()();
+ value_type minmax_scalar_view = reducer_scalar.reference();
ASSERT_EQ( minmax_scalar_view.min_val, reference_min );
ASSERT_EQ( minmax_scalar_view.min_loc, reference_minloc );
ASSERT_EQ( minmax_scalar_view.max_val, reference_max );
ASSERT_EQ( minmax_scalar_view.max_loc, reference_maxloc );
}
- {
- value_type minmax_scalar_init;
- Kokkos::Experimental::MinMaxLoc< Scalar, int > reducer_scalar_init( minmax_scalar_init, init_min, init_max );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar_init );
-
- ASSERT_EQ( minmax_scalar_init.min_val, reference_min );
- ASSERT_EQ( minmax_scalar_init.min_loc, reference_minloc );
- ASSERT_EQ( minmax_scalar_init.max_val, reference_max );
- ASSERT_EQ( minmax_scalar_init.max_loc, reference_maxloc );
-
- value_type minmax_scalar_init_view = reducer_scalar_init.result_view()();
- ASSERT_EQ( minmax_scalar_init_view.min_val, reference_min );
- ASSERT_EQ( minmax_scalar_init_view.min_loc, reference_minloc );
- ASSERT_EQ( minmax_scalar_init_view.max_val, reference_max );
- ASSERT_EQ( minmax_scalar_init_view.max_loc, reference_maxloc );
- }
-
{
Kokkos::View< value_type, Kokkos::HostSpace > minmax_view( "View" );
Kokkos::Experimental::MinMaxLoc< Scalar, int > reducer_view( minmax_view );
@@ -1761,30 +941,12 @@ struct TestReducers {
ASSERT_EQ( minmax_view_scalar.max_val, reference_max );
ASSERT_EQ( minmax_view_scalar.max_loc, reference_maxloc );
- value_type minmax_view_view = reducer_view.result_view()();
+ value_type minmax_view_view = reducer_view.reference();
ASSERT_EQ( minmax_view_view.min_val, reference_min );
ASSERT_EQ( minmax_view_view.min_loc, reference_minloc );
ASSERT_EQ( minmax_view_view.max_val, reference_max );
ASSERT_EQ( minmax_view_view.max_loc, reference_maxloc );
}
-
- {
- Kokkos::View< value_type, Kokkos::HostSpace > minmax_view_init( "View" );
- Kokkos::Experimental::MinMaxLoc< Scalar, int > reducer_view_init( minmax_view_init, init_min, init_max );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view_init );
-
- value_type minmax_view_init_scalar = minmax_view_init();
- ASSERT_EQ( minmax_view_init_scalar.min_val, reference_min );
- ASSERT_EQ( minmax_view_init_scalar.min_loc, reference_minloc );
- ASSERT_EQ( minmax_view_init_scalar.max_val, reference_max );
- ASSERT_EQ( minmax_view_init_scalar.max_loc, reference_maxloc );
-
- value_type minmax_view_init_view = reducer_view_init.result_view()();
- ASSERT_EQ( minmax_view_init_view.min_val, reference_min );
- ASSERT_EQ( minmax_view_init_view.min_loc, reference_minloc );
- ASSERT_EQ( minmax_view_init_view.max_val, reference_max );
- ASSERT_EQ( minmax_view_init_view.max_loc, reference_maxloc );
- }
}
static void test_BAnd( int N ) {
@@ -1808,7 +970,7 @@ struct TestReducers {
Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
ASSERT_EQ( band_scalar, reference_band );
- Scalar band_scalar_view = reducer_scalar.result_view()();
+ Scalar band_scalar_view = reducer_scalar.reference();
ASSERT_EQ( band_scalar_view, reference_band );
}
@@ -1822,7 +984,7 @@ struct TestReducers {
Scalar band_view_scalar = band_view();
ASSERT_EQ( band_view_scalar, reference_band );
- Scalar band_view_view = reducer_view.result_view()();
+ Scalar band_view_view = reducer_view.reference();
ASSERT_EQ( band_view_view, reference_band );
}
}
@@ -1849,7 +1011,7 @@ struct TestReducers {
ASSERT_EQ( bor_scalar, reference_bor );
- Scalar bor_scalar_view = reducer_scalar.result_view()();
+ Scalar bor_scalar_view = reducer_scalar.reference();
ASSERT_EQ( bor_scalar_view, reference_bor );
}
@@ -1862,51 +1024,11 @@ struct TestReducers {
Scalar bor_view_scalar = bor_view();
ASSERT_EQ( bor_view_scalar, reference_bor );
- Scalar bor_view_view = reducer_view.result_view()();
+ Scalar bor_view_view = reducer_view.reference();
ASSERT_EQ( bor_view_view, reference_bor );
}
}
- static void test_BXor( int N ) {
- Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
- auto h_values = Kokkos::create_mirror_view( values );
- Scalar reference_bxor = Scalar() & ( ~Scalar() );
-
- for ( int i = 0; i < N; i++ ) {
- h_values( i ) = (Scalar) ( ( rand() % 100000 + 1 ) * 2 );
- reference_bxor = reference_bxor ^ h_values( i );
- }
- Kokkos::deep_copy( values, h_values );
-
- BXorFunctor f;
- f.values = values;
- Scalar init = Scalar() & ( ~Scalar() );
-
- {
- Scalar bxor_scalar = init;
- Kokkos::Experimental::BXor< Scalar > reducer_scalar( bxor_scalar );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
-
- ASSERT_EQ( bxor_scalar, reference_bxor );
-
- Scalar bxor_scalar_view = reducer_scalar.result_view()();
- ASSERT_EQ( bxor_scalar_view, reference_bxor );
- }
-
- {
- Kokkos::View< Scalar, Kokkos::HostSpace > bxor_view( "View" );
- bxor_view() = init;
- Kokkos::Experimental::BXor< Scalar > reducer_view( bxor_view );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
-
- Scalar bxor_view_scalar = bxor_view();
- ASSERT_EQ( bxor_view_scalar, reference_bxor );
-
- Scalar bxor_view_view = reducer_view.result_view()();
- ASSERT_EQ( bxor_view_view, reference_bxor );
- }
- }
-
static void test_LAnd( int N ) {
Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
auto h_values = Kokkos::create_mirror_view( values );
@@ -1929,7 +1051,7 @@ struct TestReducers {
ASSERT_EQ( land_scalar, reference_land );
- Scalar land_scalar_view = reducer_scalar.result_view()();
+ Scalar land_scalar_view = reducer_scalar.reference();
ASSERT_EQ( land_scalar_view, reference_land );
}
@@ -1942,7 +1064,7 @@ struct TestReducers {
Scalar land_view_scalar = land_view();
ASSERT_EQ( land_view_scalar, reference_land );
- Scalar land_view_view = reducer_view.result_view()();
+ Scalar land_view_view = reducer_view.reference();
ASSERT_EQ( land_view_view, reference_land );
}
}
@@ -1969,7 +1091,7 @@ struct TestReducers {
ASSERT_EQ( lor_scalar, reference_lor );
- Scalar lor_scalar_view = reducer_scalar.result_view()();
+ Scalar lor_scalar_view = reducer_scalar.reference();
ASSERT_EQ( lor_scalar_view, reference_lor );
}
@@ -1982,51 +1104,11 @@ struct TestReducers {
Scalar lor_view_scalar = lor_view();
ASSERT_EQ( lor_view_scalar, reference_lor );
- Scalar lor_view_view = reducer_view.result_view()();
+ Scalar lor_view_view = reducer_view.reference();
ASSERT_EQ( lor_view_view, reference_lor );
}
}
- static void test_LXor( int N ) {
- Kokkos::View< Scalar*, ExecSpace > values( "Values", N );
- auto h_values = Kokkos::create_mirror_view( values );
- Scalar reference_lxor = 0;
-
- for ( int i = 0; i < N; i++ ) {
- h_values( i ) = (Scalar) ( rand() % 2 );
- reference_lxor = reference_lxor ? ( !h_values( i ) ) : h_values( i );
- }
- Kokkos::deep_copy( values, h_values );
-
- LXorFunctor f;
- f.values = values;
- Scalar init = 0;
-
- {
- Scalar lxor_scalar = init;
- Kokkos::Experimental::LXor< Scalar > reducer_scalar( lxor_scalar );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_scalar );
-
- ASSERT_EQ( lxor_scalar, reference_lxor );
-
- Scalar lxor_scalar_view = reducer_scalar.result_view()();
- ASSERT_EQ( lxor_scalar_view, reference_lxor );
- }
-
- {
- Kokkos::View< Scalar, Kokkos::HostSpace > lxor_view( "View" );
- lxor_view() = init;
- Kokkos::Experimental::LXor< Scalar > reducer_view( lxor_view );
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view );
-
- Scalar lxor_view_scalar = lxor_view();
- ASSERT_EQ( lxor_view_scalar, reference_lxor );
-
- Scalar lxor_view_view = reducer_view.result_view()();
- ASSERT_EQ( lxor_view_view, reference_lxor );
- }
- }
-
static void execute_float() {
test_sum( 10001 );
test_prod( 35 );
@@ -2047,10 +1129,8 @@ struct TestReducers {
test_minmaxloc( 10007 );
test_BAnd( 35 );
test_BOr( 35 );
- test_BXor( 35 );
test_LAnd( 35 );
test_LOr( 35 );
- test_LXor( 35 );
}
static void execute_basic() {
@@ -2059,4 +1139,42 @@ struct TestReducers {
}
};
+
+TEST_F( TEST_CATEGORY, long_reduce )
+{
+ TestReduce< long, TEST_EXECSPACE >( 0 );
+ TestReduce< long, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, double_reduce )
+{
+ TestReduce< double, TEST_EXECSPACE >( 0 );
+ TestReduce< double, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, reducers )
+{
+ TestReducers< int, TEST_EXECSPACE >::execute_integer();
+ TestReducers< size_t, TEST_EXECSPACE >::execute_integer();
+ TestReducers< double, TEST_EXECSPACE >::execute_float();
+ TestReducers< Kokkos::complex<double>, TEST_EXECSPACE >::execute_basic();
+}
+
+TEST_F( TEST_CATEGORY, long_reduce_dynamic )
+{
+ TestReduceDynamic< long, TEST_EXECSPACE >( 0 );
+ TestReduceDynamic< long, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, double_reduce_dynamic )
+{
+ TestReduceDynamic< double, TEST_EXECSPACE >( 0 );
+ TestReduceDynamic< double, TEST_EXECSPACE >( 1000000 );
+}
+
+TEST_F( TEST_CATEGORY, long_reduce_dynamic_view )
+{
+ TestReduceDynamicView< long, TEST_EXECSPACE >( 0 );
+ TestReduceDynamicView< long, TEST_EXECSPACE >( 1000000 );
+}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..2651df92318e97e2e9eb2eee7816d848c0d517e8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp
@@ -0,0 +1,597 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+#include <limits>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+namespace ReduceCombinatorical {
+
+template< class Scalar, class Space = Kokkos::HostSpace >
+struct AddPlus {
+public:
+ // Required.
+ typedef AddPlus reducer;
+ typedef Scalar value_type;
+
+ typedef Kokkos::View< value_type, Space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_type;
+
+private:
+ result_view_type result;
+
+public:
+ AddPlus( value_type & result_ ) : result( &result_ ) {}
+
+ // Required.
+ KOKKOS_INLINE_FUNCTION
+ void join( value_type & dest, const value_type & src ) const {
+ dest += src + 1;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile value_type & dest, const volatile value_type & src ) const {
+ dest += src + 1;
+ }
+
+ // Optional.
+ KOKKOS_INLINE_FUNCTION
+ void init( value_type & val ) const {
+ val = value_type();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ value_type& reference() const {
+ return result();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ result_view_type view() const {
+ return result;
+ }
+};
+
+template< int ISTEAM >
+struct FunctorScalar;
+
+template<>
+struct FunctorScalar< 0 > {
+ Kokkos::View< double > result;
+
+ FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+};
+
+template<>
+struct FunctorScalar< 1 > {
+ typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+ Kokkos::View< double > result;
+
+ FunctorScalar( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const team_type & team, double & update ) const {
+ update += 1.0 / team.team_size() * team.league_rank();
+ }
+};
+
+template< int ISTEAM >
+struct FunctorScalarInit;
+
+template<>
+struct FunctorScalarInit< 0 > {
+ Kokkos::View< double > result;
+
+ FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( double & update ) const {
+ update = 0.0;
+ }
+};
+
+template<>
+struct FunctorScalarInit< 1 > {
+ typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+ Kokkos::View< double > result;
+
+ FunctorScalarInit( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const team_type & team, double & update ) const {
+ update += 1.0 / team.team_size() * team.league_rank();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( double & update ) const {
+ update = 0.0;
+ }
+};
+
+template< int ISTEAM >
+struct FunctorScalarFinal;
+
+template<>
+struct FunctorScalarFinal< 0 > {
+ Kokkos::View<double> result;
+
+ FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void final( double & update ) const {
+ result() = update;
+ }
+};
+
+template<>
+struct FunctorScalarFinal< 1 > {
+ typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+ Kokkos::View< double > result;
+
+ FunctorScalarFinal( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const team_type & team, double & update ) const {
+ update += 1.0 / team.team_size() * team.league_rank();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void final( double & update ) const {
+ result() = update;
+ }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoin;
+
+template<>
+struct FunctorScalarJoin< 0 > {
+ Kokkos::View<double> result;
+
+ FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+};
+
+template<>
+struct FunctorScalarJoin< 1 > {
+ typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+ Kokkos::View< double > result;
+
+ FunctorScalarJoin( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const team_type & team, double & update ) const {
+ update += 1.0 / team.team_size() * team.league_rank();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoinFinal;
+
+template<>
+struct FunctorScalarJoinFinal< 0 > {
+ Kokkos::View< double > result;
+
+ FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void final( double & update ) const {
+ result() = update;
+ }
+};
+
+template<>
+struct FunctorScalarJoinFinal< 1 > {
+ typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+ Kokkos::View< double > result;
+
+ FunctorScalarJoinFinal( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const team_type & team, double & update ) const {
+ update += 1.0 / team.team_size() * team.league_rank();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void final( double & update ) const {
+ result() = update;
+ }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoinInit;
+
+template<>
+struct FunctorScalarJoinInit< 0 > {
+ Kokkos::View< double > result;
+
+ FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( double & update ) const {
+ update = 0.0;
+ }
+};
+
+template<>
+struct FunctorScalarJoinInit< 1 > {
+ typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+ Kokkos::View< double > result;
+
+ FunctorScalarJoinInit( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const team_type & team, double & update ) const {
+ update += 1.0 / team.team_size() * team.league_rank();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( double & update ) const {
+ update = 0.0;
+ }
+};
+
+template< int ISTEAM >
+struct FunctorScalarJoinFinalInit;
+
+template<>
+struct FunctorScalarJoinFinalInit< 0 > {
+ Kokkos::View<double> result;
+
+ FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void final( double & update ) const {
+ result() = update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( double & update ) const {
+ update = 0.0;
+ }
+};
+
+template<>
+struct FunctorScalarJoinFinalInit< 1 > {
+ typedef Kokkos::TeamPolicy<>::member_type team_type;
+
+ Kokkos::View< double > result;
+
+ FunctorScalarJoinFinalInit( Kokkos::View< double > r ) : result( r ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const team_type & team, double & update ) const {
+ update += 1.0 / team.team_size() * team.league_rank();
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double & dst, const volatile double & update ) const {
+ dst += update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void final( double & update ) const {
+ result() = update;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( double & update ) const {
+ update = 0.0;
+ }
+};
+
+struct Functor1 {
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int & i, double & update ) const {
+ update += i;
+ }
+};
+
+struct Functor2 {
+ typedef double value_type[];
+
+ const unsigned value_count;
+
+ Functor2( unsigned n ) : value_count( n ) {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const unsigned & i, double update[] ) const {
+ for ( unsigned j = 0; j < value_count; j++ ) {
+ update[j] += i;
+ }
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void init( double dst[] ) const
+ {
+ for ( unsigned i = 0; i < value_count; ++i ) dst[i] = 0;
+ }
+
+ KOKKOS_INLINE_FUNCTION
+ void join( volatile double dst[],
+ const volatile double src[] ) const
+ {
+ for ( unsigned i = 0; i < value_count; ++i ) dst[i] += src[i];
+ }
+};
+
+} // namespace ReduceCombinatorical
+
+template< class ExecSpace = Kokkos::DefaultExecutionSpace >
+struct TestReduceCombinatoricalInstantiation {
+ template< class ... Args >
+ static void CallParallelReduce( Args... args ) {
+ Kokkos::parallel_reduce( args... );
+ }
+
+ template< class ... Args >
+ static void AddReturnArgument( Args... args ) {
+ Kokkos::View< double, Kokkos::HostSpace > result_view( "ResultView" );
+ double expected_result = 1000.0 * 999.0 / 2.0;
+
+ double value = 0;
+ Kokkos::parallel_reduce( args..., value );
+ ASSERT_EQ( expected_result, value );
+
+ result_view() = 0;
+ CallParallelReduce( args..., result_view );
+ ASSERT_EQ( expected_result, result_view() );
+
+ value = 0;
+ CallParallelReduce( args..., Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> >( &value ) );
+ ASSERT_EQ( expected_result, value );
+
+ result_view() = 0;
+ const Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits<Kokkos::Unmanaged> > result_view_const_um = result_view;
+ CallParallelReduce( args..., result_view_const_um );
+ ASSERT_EQ( expected_result, result_view_const_um() );
+
+ value = 0;
+ CallParallelReduce( args..., Test::ReduceCombinatorical::AddPlus< double >( value ) );
+ if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
+ ASSERT_TRUE( expected_result < value );
+ }
+ else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
+ ASSERT_TRUE( expected_result <= value );
+ }
+ else {
+ ASSERT_EQ( expected_result, value );
+ }
+
+ value = 0;
+ Test::ReduceCombinatorical::AddPlus< double > add( value );
+ CallParallelReduce( args..., add );
+ if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) && ( ExecSpace::concurrency() > 1 ) ) {
+ ASSERT_TRUE( expected_result < value );
+ }
+ else if ( ( Kokkos::DefaultExecutionSpace::concurrency() > 1 ) || ( ExecSpace::concurrency() > 1 ) ) {
+ ASSERT_TRUE( expected_result <= value );
+ }
+ else {
+ ASSERT_EQ( expected_result, value );
+ }
+ }
+
+ template< class ... Args >
+ static void AddLambdaRange( void*, Args... args ) {
+ AddReturnArgument( args..., KOKKOS_LAMBDA ( const int & i, double & lsum ) {
+ lsum += i;
+ });
+ }
+
+ template< class ... Args >
+ static void AddLambdaTeam( void*, Args... args ) {
+ AddReturnArgument( args..., KOKKOS_LAMBDA ( const Kokkos::TeamPolicy<>::member_type & team, double & update ) {
+ update += 1.0 / team.team_size() * team.league_rank();
+ });
+ }
+
+ template< class ... Args >
+ static void AddLambdaRange( Kokkos::InvalidType, Args... args ) {}
+
+ template< class ... Args >
+ static void AddLambdaTeam( Kokkos::InvalidType, Args... args ) {}
+
+ template< int ISTEAM, class ... Args >
+ static void AddFunctor( Args... args ) {
+ Kokkos::View< double > result_view( "FunctorView" );
+ auto h_r = Kokkos::create_mirror_view( result_view );
+ Test::ReduceCombinatorical::FunctorScalar< ISTEAM > functor( result_view );
+ double expected_result = 1000.0 * 999.0 / 2.0;
+
+ AddReturnArgument( args..., functor );
+ AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalar< ISTEAM >( result_view ) );
+ AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarInit< ISTEAM >( result_view ) );
+ AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoin< ISTEAM >( result_view ) );
+ AddReturnArgument( args..., Test::ReduceCombinatorical::FunctorScalarJoinInit< ISTEAM >( result_view ) );
+
+ h_r() = 0;
+ Kokkos::deep_copy( result_view, h_r );
+ CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarFinal< ISTEAM >( result_view ) );
+ Kokkos::deep_copy( h_r, result_view );
+ ASSERT_EQ( expected_result, h_r() );
+
+ h_r() = 0;
+ Kokkos::deep_copy( result_view, h_r );
+ CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinal< ISTEAM >( result_view ) );
+ Kokkos::deep_copy( h_r, result_view );
+ ASSERT_EQ( expected_result, h_r() );
+
+ h_r() = 0;
+ Kokkos::deep_copy( result_view, h_r );
+ CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinalInit< ISTEAM >( result_view ) );
+ Kokkos::deep_copy( h_r, result_view );
+ ASSERT_EQ( expected_result, h_r() );
+ }
+
+ template< class ... Args >
+ static void AddFunctorLambdaRange( Args... args ) {
+ AddFunctor< 0, Args... >( args... );
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+ AddLambdaRange( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
+#endif
+ }
+
+ template< class ... Args >
+ static void AddFunctorLambdaTeam( Args... args ) {
+ AddFunctor< 1, Args... >( args... );
+#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+ AddLambdaTeam( typename std::conditional< std::is_same<ExecSpace, Kokkos::DefaultExecutionSpace>::value, void*, Kokkos::InvalidType >::type(), args... );
+#endif
+ }
+
+ template< class ... Args >
+ static void AddPolicy( Args... args ) {
+ int N = 1000;
+ Kokkos::RangePolicy< ExecSpace > policy( 0, N );
+
+ AddFunctorLambdaRange( args..., 1000 );
+ AddFunctorLambdaRange( args..., N );
+ AddFunctorLambdaRange( args..., policy );
+ AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace >( 0, N ) );
+ AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ) );
+ AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( 0, N ).set_chunk_size( 10 ) );
+ AddFunctorLambdaRange( args..., Kokkos::RangePolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( 0, N ).set_chunk_size( 10 ) );
+
+ AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace >( N, Kokkos::AUTO ) );
+ AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ) );
+ AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Static> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
+ AddFunctorLambdaTeam( args..., Kokkos::TeamPolicy< ExecSpace, Kokkos::Schedule<Kokkos::Dynamic> >( N, Kokkos::AUTO ).set_chunk_size( 10 ) );
+ }
+
+ static void execute_a() {
+ AddPolicy();
+ }
+
+ static void execute_b() {
+ std::string s( "Std::String" );
+ AddPolicy( s.c_str() );
+ AddPolicy( "Char Constant" );
+ }
+
+ static void execute_c() {
+ std::string s( "Std::String" );
+ AddPolicy( s );
+ }
+};
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp
index 547e03497601a0a7da8bc3d0027ee9fef603e196..fa7669c5edbb87a6850dc8191cf93a2629949080 100644
--- a/lib/kokkos/core/unit_test/TestScan.hpp
+++ b/lib/kokkos/core/unit_test/TestScan.hpp
@@ -41,7 +41,8 @@
//@HEADER
*/
-#include <stdio.h>
+#include <Kokkos_Core.hpp>
+#include <cstdio>
namespace Test {
@@ -113,4 +114,29 @@ struct TestScan {
}
};
+TEST_F( TEST_CATEGORY, scan )
+{
+ TestScan< TEST_EXECSPACE >::test_range( 1, 1000 );
+ TestScan< TEST_EXECSPACE >( 0 );
+ TestScan< TEST_EXECSPACE >( 100000 );
+ TestScan< TEST_EXECSPACE >( 10000000 );
+ TEST_EXECSPACE::fence();
+}
+
+
+/*TEST_F( TEST_CATEGORY, scan_small )
+{
+ typedef TestScan< TEST_EXECSPACE, Kokkos::Impl::ThreadsExecUseScanSmall > TestScanFunctor;
+
+ for ( int i = 0; i < 1000; ++i ) {
+ TestScanFunctor( 10 );
+ TestScanFunctor( 10000 );
+ }
+ TestScanFunctor( 1000000 );
+ TestScanFunctor( 10000000 );
+
+ TEST_EXECSPACE::fence();
+}*/
+
+
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
index 57e47d4baa0d177dca9379cf43a05742af2519d1..3a88475620fbf855e9a3b360d87ce164f4710376 100644
--- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
+++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
@@ -44,11 +44,13 @@
#ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP
#define KOKKOS_UNITTEST_TASKSCHEDULER_HPP
-#include <stdio.h>
+#include <Kokkos_Macros.hpp>
+#if defined( KOKKOS_ENABLE_TASKDAG )
+#include <Kokkos_Core.hpp>
+#include <cstdio>
#include <iostream>
#include <cmath>
-#if defined( KOKKOS_ENABLE_TASKDAG )
namespace TestTaskScheduler {
@@ -137,9 +139,15 @@ struct TestFib
{
typedef typename sched_type::memory_space memory_space;
- enum { Log2_SuperBlockSize = 12 };
+ enum { MinBlockSize = 64 };
+ enum { MaxBlockSize = 1024 };
+ enum { SuperBlockSize = 1u << 12 };
- sched_type root_sched( memory_space(), MemoryCapacity, Log2_SuperBlockSize );
+ sched_type root_sched( memory_space()
+ , MemoryCapacity
+ , MinBlockSize
+ , MaxBlockSize
+ , SuperBlockSize );
future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched )
, TestFib( root_sched, i ) );
@@ -168,6 +176,54 @@ struct TestFib
namespace TestTaskScheduler {
+template< class Space >
+struct TestTaskSpawn {
+ typedef Kokkos::TaskScheduler< Space > sched_type;
+ typedef Kokkos::Future< Space > future_type;
+ typedef void value_type;
+
+ sched_type m_sched ;
+ future_type m_future ;
+
+ KOKKOS_INLINE_FUNCTION
+ TestTaskSpawn( const sched_type & arg_sched
+ , const future_type & arg_future
+ )
+ : m_sched( arg_sched )
+ , m_future( arg_future )
+ {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( typename sched_type::member_type & )
+ {
+ if ( ! m_future.is_null() ) {
+ Kokkos::task_spawn( Kokkos::TaskSingle( m_sched ) , TestTaskSpawn( m_sched , future_type() ) );
+ }
+ }
+
+ static void run()
+ {
+ typedef typename sched_type::memory_space memory_space;
+
+ // enum { MemoryCapacity = 4000 }; // Triggers infinite loop in memory pool.
+ enum { MemoryCapacity = 16000 };
+ enum { MinBlockSize = 64 };
+ enum { MaxBlockSize = 1024 };
+ enum { SuperBlockSize = 1u << 12 };
+
+ sched_type sched( memory_space()
+ , MemoryCapacity
+ , MinBlockSize
+ , MaxBlockSize
+ , SuperBlockSize );
+
+ auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawn( sched, future_type() ) );
+ Kokkos::host_spawn( Kokkos::TaskSingle( f ), TestTaskSpawn( sched, f ) );
+
+ Kokkos::wait( sched );
+ }
+};
+
template< class Space >
struct TestTaskDependence {
typedef Kokkos::TaskScheduler< Space > sched_type;
@@ -220,8 +276,15 @@ struct TestTaskDependence {
// enum { MemoryCapacity = 4000 }; // Triggers infinite loop in memory pool.
enum { MemoryCapacity = 16000 };
- enum { Log2_SuperBlockSize = 12 };
- sched_type sched( memory_space(), MemoryCapacity, Log2_SuperBlockSize );
+ enum { MinBlockSize = 64 };
+ enum { MaxBlockSize = 1024 };
+ enum { SuperBlockSize = 1u << 12 };
+
+ sched_type sched( memory_space()
+ , MemoryCapacity
+ , MinBlockSize
+ , MaxBlockSize
+ , SuperBlockSize );
accum_type accum( "accum" );
@@ -326,12 +389,7 @@ struct TestTaskTeam {
tot = 0;
Kokkos::parallel_reduce( Kokkos::TeamThreadRange( member, begin, end )
, [&] ( int i, long & res ) { res += parfor_result[i]; }
-#if 0
- , Kokkos::Sum( tot )
-#else
- , [] ( long & dst, const long & src ) { dst += src; }
- , tot
-#endif
+ , Kokkos::Experimental::Sum<long>( tot )
);
Kokkos::parallel_for( Kokkos::TeamThreadRange( member, begin, end )
@@ -403,6 +461,7 @@ struct TestTaskTeam {
parreduce_check[i] += result - expected;
});
*/
+
}
static void run( long n )
@@ -411,7 +470,15 @@ struct TestTaskTeam {
//const unsigned memory_capacity = 100000; // Fails with SPAN=1 for serial and OMP.
const unsigned memory_capacity = 400000;
- sched_type root_sched( typename sched_type::memory_space(), memory_capacity );
+ enum { MinBlockSize = 64 };
+ enum { MaxBlockSize = 1024 };
+ enum { SuperBlockSize = 1u << 12 };
+
+ sched_type root_sched( typename sched_type::memory_space()
+ , memory_capacity
+ , MinBlockSize
+ , MaxBlockSize
+ , SuperBlockSize );
view_type root_parfor_result( "parfor_result", n + 1 );
view_type root_parreduce_check( "parreduce_check", n + 1 );
@@ -443,24 +510,31 @@ struct TestTaskTeam {
Kokkos::deep_copy( host_parscan_result, root_parscan_result );
Kokkos::deep_copy( host_parscan_check, root_parscan_check );
+ long error_count = 0 ;
+
for ( long i = 0; i <= n; ++i ) {
const long answer = i;
if ( host_parfor_result( i ) != answer ) {
+ ++error_count ;
std::cerr << "TestTaskTeam::run ERROR parallel_for result(" << i << ") = "
<< host_parfor_result( i ) << " != " << answer << std::endl;
}
if ( host_parreduce_check( i ) != 0 ) {
+ ++error_count ;
std::cerr << "TestTaskTeam::run ERROR parallel_reduce check(" << i << ") = "
<< host_parreduce_check( i ) << " != 0" << std::endl;
}
if ( host_parscan_check( i ) != 0 ) {
+ ++error_count ;
std::cerr << "TestTaskTeam::run ERROR parallel_scan check(" << i << ") = "
<< host_parscan_check( i ) << " != 0" << std::endl;
}
}
+
+ ASSERT_EQ( 0L , error_count );
}
};
@@ -524,8 +598,15 @@ struct TestTaskTeamValue {
//const unsigned memory_capacity = 10000; // Causes memory pool infinite loop.
const unsigned memory_capacity = 100000;
+ enum { MinBlockSize = 64 };
+ enum { MaxBlockSize = 1024 };
+ enum { SuperBlockSize = 1u << 12 };
+
sched_type root_sched( typename sched_type::memory_space()
- , memory_capacity );
+ , memory_capacity
+ , MinBlockSize
+ , MaxBlockSize
+ , SuperBlockSize );
view_type root_result( "result", n + 1 );
@@ -556,6 +637,41 @@ struct TestTaskTeamValue {
} // namespace TestTaskScheduler
-#endif // #if defined( KOKKOS_ENABLE_TASKDAG )
+namespace Test {
+
+TEST_F( TEST_CATEGORY, task_fib )
+{
+ const int N = 24 ; // 25 triggers tbd bug on Cuda/Pascal
+ for ( int i = 0; i < N; ++i ) {
+ TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 10000 );
+ }
+}
+#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
+ // TODO: Resolve bug in task DAG for Pascal
+ #define KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+#endif
+
+#ifndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+
+TEST_F( TEST_CATEGORY, task_depend )
+{
+ for ( int i = 0; i < 25; ++i ) {
+ TestTaskScheduler::TestTaskDependence< TEST_EXECSPACE >::run( i );
+ }
+}
+
+TEST_F( TEST_CATEGORY, task_team )
+{
+ TestTaskScheduler::TestTaskTeam< TEST_EXECSPACE >::run( 1000 );
+ //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing.
+}
+
+#else //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+#undef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+#endif //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
+
+}
+#endif // #if defined( KOKKOS_ENABLE_TASKDAG )
#endif // #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP
+
diff --git a/lib/kokkos/core/unit_test/TestTeam.hpp b/lib/kokkos/core/unit_test/TestTeam.hpp
index 11a523921db9995c18d38ac5e18661244acd0ecb..a9d733e5ef11eab8a347c92e381e5376e3f50a56 100644
--- a/lib/kokkos/core/unit_test/TestTeam.hpp
+++ b/lib/kokkos/core/unit_test/TestTeam.hpp
@@ -41,7 +41,7 @@
//@HEADER
*/
-#include <stdio.h>
+#include <cstdio>
#include <stdexcept>
#include <sstream>
#include <iostream>
@@ -308,7 +308,8 @@ public:
}
// Team max:
- const int long m = ind.team_reduce( (long int) ( ind.league_rank() + ind.team_rank() ), JoinMax() );
+ int long m = (long int) ( ind.league_rank() + ind.team_rank() );
+ ind.team_reduce( Kokkos::Experimental::Max<int long>(m) );
if ( m != ind.league_rank() + ( ind.team_size() - 1 ) ) {
printf( "ScanTeamFunctor[%d.%d of %d.%d] reduce_max_answer(%ld) != reduce_max(%ld)\n",
@@ -491,6 +492,7 @@ struct TestSharedTeam {
namespace Test {
#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
template< class MemorySpace, class ExecSpace, class ScheduleType >
struct TestLambdaSharedTeam {
TestLambdaSharedTeam() { run(); }
@@ -558,6 +560,7 @@ struct TestLambdaSharedTeam {
}
};
#endif
+#endif
} // namespace Test
@@ -655,7 +658,7 @@ struct TestScratchTeam {
int thread_scratch_size = Functor::shared_int_array_type::shmem_size( Functor::SHARED_THREAD_COUNT );
- Kokkos::parallel_reduce( team_exec.set_scratch_size( 0, Kokkos::PerTeam( team_scratch_size ),
+ Kokkos::parallel_reduce( team_exec.set_scratch_size( 1, Kokkos::PerTeam( team_scratch_size ),
Kokkos::PerThread( thread_scratch_size ) ),
Functor(), result_type( & error_count ) );
@@ -866,6 +869,7 @@ struct ClassWithShmemSizeFunction {
template< class ExecSpace, class ScheduleType >
void test_team_mulit_level_scratch_test_lambda() {
#ifdef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
Kokkos::View< int, ExecSpace, Kokkos::MemoryTraits<Kokkos::Atomic> > errors;
Kokkos::View< int, ExecSpace > d_errors( "Errors" );
errors = d_errors;
@@ -899,6 +903,7 @@ void test_team_mulit_level_scratch_test_lambda() {
ASSERT_EQ( error, 0 );
Kokkos::fence();
#endif
+#endif
}
} // namespace Test
@@ -944,4 +949,5 @@ struct TestShmemSize {
}
};
+
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp
index 8d16ac66db8abbf1b5afc3f12aaff7afe0159307..e9e2f7548aebf589796d51e4f5bd3490ecfd0fab 100644
--- a/lib/kokkos/core/unit_test/TestTeamVector.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp
@@ -75,6 +75,14 @@ struct my_complex {
return *this ;
}
+ KOKKOS_INLINE_FUNCTION
+ my_complex & operator=( const volatile my_complex & src ) {
+ re = src.re;
+ im = src.im;
+ dummy = src.dummy;
+ return *this ;
+ }
+
KOKKOS_INLINE_FUNCTION
my_complex( const volatile my_complex & src ) {
re = src.re;
@@ -159,6 +167,20 @@ struct my_complex {
return re;
}
};
+}
+
+namespace Kokkos {
+template<>
+struct reduction_identity<TestTeamVector::my_complex > {
+ typedef reduction_identity<double> t_red_ident;
+ KOKKOS_FORCEINLINE_FUNCTION static TestTeamVector::my_complex sum()
+ {return TestTeamVector::my_complex(t_red_ident::sum());}
+ KOKKOS_FORCEINLINE_FUNCTION static TestTeamVector::my_complex prod()
+ {return TestTeamVector::my_complex(t_red_ident::prod());}
+};
+}
+
+namespace TestTeamVector {
template< typename Scalar, class ExecutionSpace >
struct functor_team_for {
@@ -267,13 +289,13 @@ struct functor_team_reduce {
};
template< typename Scalar, class ExecutionSpace >
-struct functor_team_reduce_join {
+struct functor_team_reduce_reducer {
typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
typedef ExecutionSpace execution_space;
Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
- functor_team_reduce_join( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+ functor_team_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
unsigned team_shmem_size( int team_size ) const { return team_size * 13 * sizeof( Scalar ) + 8; }
@@ -285,8 +307,7 @@ struct functor_team_reduce_join {
{
val += i - team.league_rank() + team.league_size() + team.team_size();
},
- [] ( volatile Scalar & val, const volatile Scalar & src ) { val += src; },
- value
+ Kokkos::Experimental::Sum<Scalar>(value)
);
team.team_barrier();
@@ -300,7 +321,7 @@ struct functor_team_reduce_join {
}
if ( test != value ) {
- printf( "FAILED team_vector_parallel_reduce_join %i %i %f %f\n",
+ printf( "FAILED team_vector_parallel_reduce_reducer %i %i %f %f\n",
team.league_rank(), team.team_rank(),
static_cast<double>( test ), static_cast<double>( value ) );
@@ -420,13 +441,13 @@ struct functor_team_vector_reduce {
};
template< typename Scalar, class ExecutionSpace >
-struct functor_team_vector_reduce_join {
+struct functor_team_vector_reduce_reducer {
typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
typedef ExecutionSpace execution_space;
Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
- functor_team_vector_reduce_join( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+ functor_team_vector_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
unsigned team_shmem_size( int team_size ) const { return team_size * 13 * sizeof( Scalar ) + 8; }
@@ -438,8 +459,7 @@ struct functor_team_vector_reduce_join {
{
val += i - team.league_rank() + team.league_size() + team.team_size();
},
- [] ( volatile Scalar & val, const volatile Scalar & src ) { val += src; },
- value
+ Kokkos::Experimental::Sum<Scalar>(value)
);
team.team_barrier();
@@ -453,7 +473,7 @@ struct functor_team_vector_reduce_join {
}
if ( test != value ) {
- printf( "FAILED team_vector_parallel_reduce_join %i %i %f %f\n",
+ printf( "FAILED team_vector_parallel_reduce_reducer %i %i %f %f\n",
team.league_rank(), team.team_rank(),
static_cast<double>( test ), static_cast<double>( value ) );
@@ -590,13 +610,13 @@ struct functor_vec_red {
};
template< typename Scalar, class ExecutionSpace >
-struct functor_vec_red_join {
+struct functor_vec_red_reducer {
typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type;
typedef ExecutionSpace execution_space;
Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag;
- functor_vec_red_join( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
+ functor_vec_red_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {}
KOKKOS_INLINE_FUNCTION
void operator()( typename policy_type::member_type team ) const {
@@ -608,9 +628,7 @@ struct functor_vec_red_join {
Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( team, 13 ), [&] ( int i, Scalar & val )
{
val *= ( i % 5 + 1 );
- },
- [&] ( Scalar & val, const Scalar & src ) { val *= src; },
- value
+ }, Kokkos::Experimental::Prod<Scalar>(value)
);
Kokkos::single( Kokkos::PerThread( team ), [&] ()
@@ -620,7 +638,7 @@ struct functor_vec_red_join {
for ( int i = 0; i < 13; i++ ) test *= ( i % 5 + 1 );
if ( test != value ) {
- printf( "FAILED vector_par_reduce_join %i %i %f %f\n",
+ printf( "FAILED vector_par_reduce_reducer %i %i %f %f\n",
team.league_rank(), team.team_rank(), (double) test, (double) value );
flag() = 1;
@@ -685,8 +703,13 @@ bool test_scalar( int nteams, int team_size, int test ) {
functor_vec_red< Scalar, ExecutionSpace >( d_flag ) );
}
else if ( test == 1 ) {
+ #if defined(KOKKOS_ENABLE_CUDA)
+ #if defined(KOKKOS_CUDA_CLANG_WORKAROUND) || defined(KOKKOS_ARCH_PASCAL)
+ if(!std::is_same<ExecutionSpace,Kokkos::Cuda>::value)
+ #endif
+ #endif
Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
- functor_vec_red_join< Scalar, ExecutionSpace >( d_flag ) );
+ functor_vec_red_reducer< Scalar, ExecutionSpace >( d_flag ) );
}
else if ( test == 2 ) {
Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
@@ -710,7 +733,7 @@ bool test_scalar( int nteams, int team_size, int test ) {
}
else if ( test == 7 ) {
Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size ),
- functor_team_reduce_join< Scalar, ExecutionSpace >( d_flag ) );
+ functor_team_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) );
}
else if ( test == 8 ) {
Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
@@ -722,7 +745,7 @@ bool test_scalar( int nteams, int team_size, int test ) {
}
else if ( test == 10 ) {
Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ),
- functor_team_vector_reduce_join< Scalar, ExecutionSpace >( d_flag ) );
+ functor_team_vector_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) );
}
Kokkos::deep_copy( h_flag, d_flag );
@@ -743,3 +766,129 @@ bool Test( int test ) {
}
} // namespace TestTeamVector
+
+namespace Test {
+
+// Computes y^T*A*x
+// ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar )
+
+#if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || (defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && (8000 <= CUDA_VERSION))
+
+template< typename ScalarType, class DeviceType >
+class TestTripleNestedReduce
+{
+public:
+ typedef DeviceType execution_space;
+ typedef typename execution_space::size_type size_type;
+
+ TestTripleNestedReduce( const size_type & nrows, const size_type & ncols
+ , const size_type & team_size, const size_type & vector_length )
+ {
+ run_test( nrows, ncols, team_size, vector_length );
+ }
+
+ void run_test( const size_type & nrows, const size_type & ncols
+ , const size_type & team_size, const size_type & vector_length )
+ {
+ //typedef Kokkos::LayoutLeft Layout;
+ typedef Kokkos::LayoutRight Layout;
+
+ typedef Kokkos::View< ScalarType*, DeviceType > ViewVector;
+ typedef Kokkos::View< ScalarType**, Layout, DeviceType > ViewMatrix;
+
+ ViewVector y( "y", nrows );
+ ViewVector x( "x", ncols );
+ ViewMatrix A( "A", nrows, ncols );
+
+ typedef Kokkos::RangePolicy<DeviceType> range_policy;
+
+ // Initialize y vector.
+ Kokkos::parallel_for( range_policy( 0, nrows ), KOKKOS_LAMBDA ( const int i ) { y( i ) = 1; } );
+
+ // Initialize x vector.
+ Kokkos::parallel_for( range_policy( 0, ncols ), KOKKOS_LAMBDA ( const int i ) { x( i ) = 1; } );
+
+ typedef Kokkos::TeamPolicy< DeviceType > team_policy;
+ typedef typename Kokkos::TeamPolicy< DeviceType >::member_type member_type;
+
+ // Initialize A matrix, note 2D indexing computation.
+ Kokkos::parallel_for( team_policy( nrows, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type & teamMember ) {
+ const int j = teamMember.league_rank();
+ Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, ncols ), [&] ( const int i ) {
+ A( j, i ) = 1;
+ } );
+ } );
+
+ // Three level parallelism kernel to force caching of vector x.
+ ScalarType result = 0.0;
+ int chunk_size = 128;
+ Kokkos::parallel_reduce( team_policy( nrows / chunk_size, team_size, vector_length ),
+ KOKKOS_LAMBDA ( const member_type & teamMember, double & update ) {
+ const int row_start = teamMember.league_rank() * chunk_size;
+ const int row_end = row_start + chunk_size;
+ Kokkos::parallel_for( Kokkos::TeamThreadRange( teamMember, row_start, row_end ), [&] ( const int i ) {
+ ScalarType sum_i = 0.0;
+ Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( teamMember, ncols ), [&] ( const int j, ScalarType &innerUpdate ) {
+ innerUpdate += A( i, j ) * x( j );
+ }, sum_i );
+ Kokkos::single( Kokkos::PerThread( teamMember ), [&] () {
+ update += y( i ) * sum_i;
+ } );
+ } );
+ }, result );
+
+ const ScalarType solution = (ScalarType) nrows * (ScalarType) ncols;
+ ASSERT_EQ( solution, result );
+ }
+};
+
+#else // #if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || defined( KOKKOS_ENABLE_CUDA_LAMBDA )
+
+template< typename ScalarType, class DeviceType >
+class TestTripleNestedReduce
+{
+public:
+ typedef DeviceType execution_space;
+ typedef typename execution_space::size_type size_type;
+
+ TestTripleNestedReduce( const size_type &, const size_type
+ , const size_type &, const size_type )
+ {}
+};
+
+#endif
+
+#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND)
+TEST_F( TEST_CATEGORY, team_vector )
+{
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 0 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 1 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 2 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 3 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 4 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 5 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 6 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 7 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 8 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 9 ) ) );
+ ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 10 ) ) );
+}
+#endif
+
+#ifdef KOKKOS_COMPILER_GNU
+#if ( KOKKOS_COMPILER_GNU == 472 )
+#define SKIP_TEST
+#endif
+#endif
+
+#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND)
+#ifndef SKIP_TEST
+TEST_F( TEST_CATEGORY, triple_nested_parallelism )
+{
+ TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 32, 32 );
+ TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 32, 16 );
+ TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 16 );
+}
+#endif
+#endif
+}
diff --git a/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp b/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp
index 7bcf3f8a32691ee8a27bac5ed997ed68c6c39082..6501f16ca50f30e20a7838400d2396fbcf851c39 100644
--- a/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp
+++ b/lib/kokkos/core/unit_test/TestTemplateMetaFunctions.hpp
@@ -206,3 +206,11 @@ void TestTemplateMetaFunctions() {
}
} // namespace
+
+namespace Test {
+TEST_F( TEST_CATEGORY, template_meta_functions )
+{
+ TestTemplateMetaFunctions< int, TEST_EXECSPACE >();
+}
+}
+
diff --git a/lib/kokkos/core/unit_test/TestTile.hpp b/lib/kokkos/core/unit_test/TestTile.hpp
index 7d096c24c38ee82a6930ed192858e538e345dc29..8f57dfea75fd362d0fc9669820e19c92bbc9ff74 100644
--- a/lib/kokkos/core/unit_test/TestTile.hpp
+++ b/lib/kokkos/core/unit_test/TestTile.hpp
@@ -139,4 +139,31 @@ void test( const size_t dim0, const size_t dim1 )
} // namespace TestTile
+namespace Test {
+TEST_F( TEST_CATEGORY, tile_layout )
+{
+ TestTile::test< TEST_EXECSPACE, 1, 1 >( 1, 1 );
+ TestTile::test< TEST_EXECSPACE, 1, 1 >( 2, 3 );
+ TestTile::test< TEST_EXECSPACE, 1, 1 >( 9, 10 );
+
+ TestTile::test< TEST_EXECSPACE, 2, 2 >( 1, 1 );
+ TestTile::test< TEST_EXECSPACE, 2, 2 >( 2, 3 );
+ TestTile::test< TEST_EXECSPACE, 2, 2 >( 4, 4 );
+ TestTile::test< TEST_EXECSPACE, 2, 2 >( 9, 9 );
+
+ TestTile::test< TEST_EXECSPACE, 2, 4 >( 9, 9 );
+ TestTile::test< TEST_EXECSPACE, 4, 2 >( 9, 9 );
+
+ TestTile::test< TEST_EXECSPACE, 4, 4 >( 1, 1 );
+ TestTile::test< TEST_EXECSPACE, 4, 4 >( 4, 4 );
+ TestTile::test< TEST_EXECSPACE, 4, 4 >( 9, 9 );
+ TestTile::test< TEST_EXECSPACE, 4, 4 >( 9, 11 );
+
+ TestTile::test< TEST_EXECSPACE, 8, 8 >( 1, 1 );
+ TestTile::test< TEST_EXECSPACE, 8, 8 >( 4, 4 );
+ TestTile::test< TEST_EXECSPACE, 8, 8 >( 9, 9 );
+ TestTile::test< TEST_EXECSPACE, 8, 8 >( 9, 11 );
+}
+
+}
#endif //TEST_TILE_HPP
diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp
index cbf86dc58c78fb44442d08497874a667f3923efb..232163f11e1f86b13ce986837c5d17ffa4431460 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp
@@ -68,8 +68,8 @@ struct TestViewOperator
{
typedef typename DeviceType::execution_space execution_space;
- static const unsigned N = 100;
- static const unsigned D = 3;
+ enum { N = 1000 };
+ enum { D = 3 };
typedef Kokkos::View< T*[D], execution_space > view_type;
@@ -81,11 +81,6 @@ struct TestViewOperator
, v2( "v2", N )
{}
- static void testit()
- {
- Kokkos::parallel_for( N, TestViewOperator() );
- }
-
KOKKOS_INLINE_FUNCTION
void operator()( const unsigned i ) const
{
@@ -144,13 +139,11 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 8 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
- TestViewOperator_LeftAndRight driver;
-
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -237,13 +230,12 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 7 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
- TestViewOperator_LeftAndRight driver;
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -318,13 +310,12 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 6 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
- TestViewOperator_LeftAndRight driver;
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -402,13 +393,12 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 5 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
- TestViewOperator_LeftAndRight driver;
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -485,13 +475,12 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 4 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
- TestViewOperator_LeftAndRight driver;
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -565,13 +554,12 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 3 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
- TestViewOperator_LeftAndRight driver;
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -650,13 +638,12 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 2 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
- TestViewOperator_LeftAndRight driver;
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -733,13 +720,13 @@ struct TestViewOperator_LeftAndRight< DataType, DeviceType, 1 >
, right_alloc( allocation_count( right ) )
{}
- static void testit()
+ void testit()
{
TestViewOperator_LeftAndRight driver;
int error_flag = 0;
- Kokkos::parallel_reduce( 1, driver, error_flag );
+ Kokkos::parallel_reduce( 1, *this, error_flag );
ASSERT_EQ( error_flag, 0 );
}
@@ -839,15 +826,18 @@ public:
run_test_subview_strided();
run_test_vector();
- TestViewOperator< T, device >::testit();
- TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2][3], device >::testit();
- TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2], device >::testit();
- TestViewOperator_LeftAndRight< int[2][3][4][2][3][4], device >::testit();
- TestViewOperator_LeftAndRight< int[2][3][4][2][3], device >::testit();
- TestViewOperator_LeftAndRight< int[2][3][4][2], device >::testit();
- TestViewOperator_LeftAndRight< int[2][3][4], device >::testit();
- TestViewOperator_LeftAndRight< int[2][3], device >::testit();
- TestViewOperator_LeftAndRight< int[2], device >::testit();
+
+ {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f);}
+#ifndef KOKKOS_ENABLE_OPENMPTARGET
+ TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2][3], device > f8; f8.testit();
+ TestViewOperator_LeftAndRight< int[2][3][4][2][3][4][2], device > f7; f7.testit();
+ TestViewOperator_LeftAndRight< int[2][3][4][2][3][4], device >f6; f6.testit();
+ TestViewOperator_LeftAndRight< int[2][3][4][2][3], device >f5; f5.testit();
+ TestViewOperator_LeftAndRight< int[2][3][4][2], device >f4; f4.testit();
+ TestViewOperator_LeftAndRight< int[2][3][4], device >f3; f3.testit();
+ TestViewOperator_LeftAndRight< int[2][3], device >f2; f2.testit();
+ TestViewOperator_LeftAndRight< int[2], device >f1; f1.testit();
+#endif
TestViewMirror< Kokkos::LayoutLeft, device >::testit();
TestViewMirror< Kokkos::LayoutRight, device >::testit();
}
@@ -883,8 +873,9 @@ public:
Kokkos::deep_copy( dx, hx );
Kokkos::deep_copy( dy, dx );
Kokkos::deep_copy( hy, dy );
-
+#ifndef KOKKOS_ENABLE_OPENMPTARGET
ASSERT_EQ( hx(), hy() );
+#endif
}
static void run_test()
@@ -1005,7 +996,9 @@ public:
ASSERT_EQ( dy.dimension_3(), unsigned( N3 ) );
ASSERT_EQ( unmanaged_from_ptr_dx.capacity(), unsigned( N0 ) * unsigned( N1 ) * unsigned( N2 ) * unsigned( N3 ) );
-
+#ifdef KOKKOS_ENABLE_OPENMPTARGET
+return;
+#endif
hx = Kokkos::create_mirror( dx );
hy = Kokkos::create_mirror( dy );
@@ -1319,4 +1312,67 @@ public:
}
};
+TEST_F( TEST_CATEGORY, view_api )
+{
+ TestViewAPI< double, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_remap )
+{
+ enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
+
+ #ifdef KOKKOS_ENABLE_CUDA
+ #define EXECSPACE std::conditional<std::is_same<TEST_EXECSPACE,Kokkos::Cuda>::value,Kokkos::CudaHostPinnedSpace,TEST_EXECSPACE>::type
+ #else
+ #ifdef KOKKOS_ENABLE_OPENMPTARGET
+ #define EXECSPACE Kokkos::HostSpace
+ #else
+ #define EXECSPACE TEST_EXECSPACE
+ #endif
+ #endif
+
+ typedef Kokkos::View< double*[N1][N2][N3],
+ Kokkos::LayoutRight,
+ EXECSPACE > output_type;
+
+ typedef Kokkos::View< int**[N2][N3],
+ Kokkos::LayoutLeft,
+ EXECSPACE > input_type;
+
+ typedef Kokkos::View< int*[N0][N2][N3],
+ Kokkos::LayoutLeft,
+ EXECSPACE > diff_type;
+
+ output_type output( "output", N0 );
+ input_type input ( "input", N0, N1 );
+ diff_type diff ( "diff", N0 );
+
+ Kokkos::fence();
+ int value = 0;
+
+ for ( size_t i3 = 0; i3 < N3; ++i3 )
+ for ( size_t i2 = 0; i2 < N2; ++i2 )
+ for ( size_t i1 = 0; i1 < N1; ++i1 )
+ for ( size_t i0 = 0; i0 < N0; ++i0 )
+ {
+ input( i0, i1, i2, i3 ) = ++value;
+ }
+
+ Kokkos::fence();
+ // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
+ Kokkos::deep_copy( output, input );
+ Kokkos::fence();
+
+ value = 0;
+
+ for ( size_t i3 = 0; i3 < N3; ++i3 )
+ for ( size_t i2 = 0; i2 < N2; ++i2 )
+ for ( size_t i1 = 0; i1 < N1; ++i1 )
+ for ( size_t i0 = 0; i0 < N0; ++i0 )
+ {
+ ++value;
+ ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
+ }
+}
+
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewMapping.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
similarity index 77%
rename from lib/kokkos/core/unit_test/TestViewMapping.hpp
rename to lib/kokkos/core/unit_test/TestViewMapping_a.hpp
index 71604bed51d93e374c8de9776bb24d2135c95182..6830c2e049bac5badc2ce8923026b25ba8e1f171 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
@@ -1030,163 +1030,10 @@ void test_view_mapping()
}
}
-template< class Space >
-struct TestViewMappingSubview
-{
- typedef typename Space::execution_space ExecSpace;
- typedef typename Space::memory_space MemSpace;
-
- typedef Kokkos::pair< int, int > range;
-
- enum { AN = 10 };
- typedef Kokkos::View< int*, ExecSpace > AT;
- typedef Kokkos::View< const int*, ExecSpace > ACT;
- typedef Kokkos::Subview< AT, range > AS;
-
- enum { BN0 = 10, BN1 = 11, BN2 = 12 };
- typedef Kokkos::View< int***, ExecSpace > BT;
- typedef Kokkos::Subview< BT, range, range, range > BS;
-
- enum { CN0 = 10, CN1 = 11, CN2 = 12 };
- typedef Kokkos::View< int***[13][14], ExecSpace > CT;
- typedef Kokkos::Subview< CT, range, range, range, int, int > CS;
-
- enum { DN0 = 10, DN1 = 11, DN2 = 12, DN3 = 13, DN4 = 14 };
- typedef Kokkos::View< int***[DN3][DN4], ExecSpace > DT;
- typedef Kokkos::Subview< DT, int, range, range, range, int > DS;
-
- typedef Kokkos::View< int***[13][14], Kokkos::LayoutLeft, ExecSpace > DLT;
- typedef Kokkos::Subview< DLT, range, int, int, int, int > DLS1;
-
- static_assert( DLS1::rank == 1 && std::is_same< typename DLS1::array_layout, Kokkos::LayoutLeft >::value
- , "Subview layout error for rank 1 subview of left-most range of LayoutLeft" );
-
- typedef Kokkos::View< int***[13][14], Kokkos::LayoutRight, ExecSpace > DRT;
- typedef Kokkos::Subview< DRT, int, int, int, int, range > DRS1;
-
- static_assert( DRS1::rank == 1 && std::is_same< typename DRS1::array_layout, Kokkos::LayoutRight >::value
- , "Subview layout error for rank 1 subview of right-most range of LayoutRight" );
-
- AT Aa;
- AS Ab;
- ACT Ac;
- BT Ba;
- BS Bb;
- CT Ca;
- CS Cb;
- DT Da;
- DS Db;
-
- TestViewMappingSubview()
- : Aa( "Aa", AN )
- , Ab( Kokkos::Experimental::subview( Aa, std::pair< int, int >( 1, AN - 1 ) ) )
- , Ac( Aa, std::pair< int, int >( 1, AN - 1 ) )
- , Ba( "Ba", BN0, BN1, BN2 )
- , Bb( Kokkos::Experimental::subview( Ba
- , std::pair< int, int >( 1, BN0 - 1 )
- , std::pair< int, int >( 1, BN1 - 1 )
- , std::pair< int, int >( 1, BN2 - 1 )
- ) )
- , Ca( "Ca", CN0, CN1, CN2 )
- , Cb( Kokkos::Experimental::subview( Ca
- , std::pair< int, int >( 1, CN0 - 1 )
- , std::pair< int, int >( 1, CN1 - 1 )
- , std::pair< int, int >( 1, CN2 - 1 )
- , 1
- , 2
- ) )
- , Da( "Da", DN0, DN1, DN2 )
- , Db( Kokkos::Experimental::subview( Da
- , 1
- , std::pair< int, int >( 1, DN1 - 1 )
- , std::pair< int, int >( 1, DN2 - 1 )
- , std::pair< int, int >( 1, DN3 - 1 )
- , 2
- ) )
- {}
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const int, long & error_count ) const
- {
- auto Ad = Kokkos::Experimental::subview< Kokkos::MemoryUnmanaged >( Aa, Kokkos::pair< int, int >( 1, AN - 1 ) );
-
- for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ab[i - 1] ) ++error_count;
- for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ac[i - 1] ) ++error_count;
- for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ad[i - 1] ) ++error_count;
-
- for ( int i2 = 1; i2 < BN2 - 1; ++i2 )
- for ( int i1 = 1; i1 < BN1 - 1; ++i1 )
- for ( int i0 = 1; i0 < BN0 - 1; ++i0 )
- {
- if ( & Ba( i0, i1, i2 ) != & Bb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
- }
-
- for ( int i2 = 1; i2 < CN2 - 1; ++i2 )
- for ( int i1 = 1; i1 < CN1 - 1; ++i1 )
- for ( int i0 = 1; i0 < CN0 - 1; ++i0 )
- {
- if ( & Ca( i0, i1, i2, 1, 2 ) != & Cb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
- }
-
- for ( int i2 = 1; i2 < DN3 - 1; ++i2 )
- for ( int i1 = 1; i1 < DN2 - 1; ++i1 )
- for ( int i0 = 1; i0 < DN1 - 1; ++i0 )
- {
- if ( & Da( 1, i0, i1, i2, 2 ) != & Db( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
- }
- }
-
- static void run()
- {
- TestViewMappingSubview self;
-
- ASSERT_EQ( self.Aa.dimension_0(), AN );
- ASSERT_EQ( self.Ab.dimension_0(), AN - 2 );
- ASSERT_EQ( self.Ac.dimension_0(), AN - 2 );
- ASSERT_EQ( self.Ba.dimension_0(), BN0 );
- ASSERT_EQ( self.Ba.dimension_1(), BN1 );
- ASSERT_EQ( self.Ba.dimension_2(), BN2 );
- ASSERT_EQ( self.Bb.dimension_0(), BN0 - 2 );
- ASSERT_EQ( self.Bb.dimension_1(), BN1 - 2 );
- ASSERT_EQ( self.Bb.dimension_2(), BN2 - 2 );
-
- ASSERT_EQ( self.Ca.dimension_0(), CN0 );
- ASSERT_EQ( self.Ca.dimension_1(), CN1 );
- ASSERT_EQ( self.Ca.dimension_2(), CN2 );
- ASSERT_EQ( self.Ca.dimension_3(), 13 );
- ASSERT_EQ( self.Ca.dimension_4(), 14 );
- ASSERT_EQ( self.Cb.dimension_0(), CN0 - 2 );
- ASSERT_EQ( self.Cb.dimension_1(), CN1 - 2 );
- ASSERT_EQ( self.Cb.dimension_2(), CN2 - 2 );
-
- ASSERT_EQ( self.Da.dimension_0(), DN0 );
- ASSERT_EQ( self.Da.dimension_1(), DN1 );
- ASSERT_EQ( self.Da.dimension_2(), DN2 );
- ASSERT_EQ( self.Da.dimension_3(), DN3 );
- ASSERT_EQ( self.Da.dimension_4(), DN4 );
-
- ASSERT_EQ( self.Db.dimension_0(), DN1 - 2 );
- ASSERT_EQ( self.Db.dimension_1(), DN2 - 2 );
- ASSERT_EQ( self.Db.dimension_2(), DN3 - 2 );
-
- ASSERT_EQ( self.Da.stride_1(), self.Db.stride_0() );
- ASSERT_EQ( self.Da.stride_2(), self.Db.stride_1() );
- ASSERT_EQ( self.Da.stride_3(), self.Db.stride_2() );
-
- long error_count = -1;
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, 1 ), self, error_count );
- ASSERT_EQ( error_count, 0 );
- }
-};
-
-template< class Space >
-void test_view_mapping_subview()
+TEST_F( TEST_CATEGORY , view_mapping )
{
- typedef typename Space::execution_space ExecSpace;
-
- TestViewMappingSubview< ExecSpace >::run();
+ test_view_mapping< TEST_EXECSPACE >();
}
-
/*--------------------------------------------------------------------------*/
template< class ViewType >
@@ -1268,45 +1115,43 @@ struct TestViewMapOperator {
}
}
- constexpr static size_t N0 = 10;
- constexpr static size_t N1 = 9;
- constexpr static size_t N2 = 8;
- constexpr static size_t N3 = 7;
- constexpr static size_t N4 = 6;
- constexpr static size_t N5 = 5;
- constexpr static size_t N6 = 4;
- constexpr static size_t N7 = 3;
+ enum { N0 = 10 };
+ enum { N1 = 9 };
+ enum { N2 = 8 };
+ enum { N3 = 7 };
+ enum { N4 = 6 };
+ enum { N5 = 5 };
+ enum { N6 = 4 };
+ enum { N7 = 3 };
TestViewMapOperator() : v( "Test", N0, N1, N2, N3, N4, N5, N6, N7 ) {}
- static void run()
+ void run()
{
- TestViewMapOperator self;
-
- ASSERT_EQ( self.v.dimension_0(), ( 0 < ViewType::rank ? N0 : 1 ) );
- ASSERT_EQ( self.v.dimension_1(), ( 1 < ViewType::rank ? N1 : 1 ) );
- ASSERT_EQ( self.v.dimension_2(), ( 2 < ViewType::rank ? N2 : 1 ) );
- ASSERT_EQ( self.v.dimension_3(), ( 3 < ViewType::rank ? N3 : 1 ) );
- ASSERT_EQ( self.v.dimension_4(), ( 4 < ViewType::rank ? N4 : 1 ) );
- ASSERT_EQ( self.v.dimension_5(), ( 5 < ViewType::rank ? N5 : 1 ) );
- ASSERT_EQ( self.v.dimension_6(), ( 6 < ViewType::rank ? N6 : 1 ) );
- ASSERT_EQ( self.v.dimension_7(), ( 7 < ViewType::rank ? N7 : 1 ) );
-
- ASSERT_LE( self.v.dimension_0() *
- self.v.dimension_1() *
- self.v.dimension_2() *
- self.v.dimension_3() *
- self.v.dimension_4() *
- self.v.dimension_5() *
- self.v.dimension_6() *
- self.v.dimension_7()
- , self.v.span() );
+ ASSERT_EQ( v.dimension_0(), ( 0 < ViewType::rank ? TestViewMapOperator<ViewType>::N0 : 1 ) );
+ ASSERT_EQ( v.dimension_1(), ( 1 < ViewType::rank ? TestViewMapOperator<ViewType>::N1 : 1 ) );
+ ASSERT_EQ( v.dimension_2(), ( 2 < ViewType::rank ? TestViewMapOperator<ViewType>::N2 : 1 ) );
+ ASSERT_EQ( v.dimension_3(), ( 3 < ViewType::rank ? TestViewMapOperator<ViewType>::N3 : 1 ) );
+ ASSERT_EQ( v.dimension_4(), ( 4 < ViewType::rank ? TestViewMapOperator<ViewType>::N4 : 1 ) );
+ ASSERT_EQ( v.dimension_5(), ( 5 < ViewType::rank ? TestViewMapOperator<ViewType>::N5 : 1 ) );
+ ASSERT_EQ( v.dimension_6(), ( 6 < ViewType::rank ? TestViewMapOperator<ViewType>::N6 : 1 ) );
+ ASSERT_EQ( v.dimension_7(), ( 7 < ViewType::rank ? TestViewMapOperator<ViewType>::N7 : 1 ) );
+
+ ASSERT_LE( v.dimension_0() *
+ v.dimension_1() *
+ v.dimension_2() *
+ v.dimension_3() *
+ v.dimension_4() *
+ v.dimension_5() *
+ v.dimension_6() *
+ v.dimension_7()
+ , v.span() );
long error_count;
- Kokkos::RangePolicy< typename ViewType::execution_space > range( 0, self.v.dimension_0() );
- Kokkos::parallel_reduce( range, self, error_count );
+ Kokkos::RangePolicy< typename ViewType::execution_space > range( 0, v.dimension_0() );
+ Kokkos::parallel_reduce( range, *this, error_count );
ASSERT_EQ( 0, error_count );
- }
+}
};
template< class Space >
@@ -1314,150 +1159,29 @@ void test_view_mapping_operator()
{
typedef typename Space::execution_space ExecSpace;
- TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutLeft, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutLeft, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutLeft, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutLeft, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutLeft, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutLeft, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutLeft, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutLeft, ExecSpace> >::run();
-
- TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutRight, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutRight, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutRight, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutRight, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutRight, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutRight, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutRight, ExecSpace> >::run();
- TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutRight, ExecSpace> >::run();
+ { TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutLeft, ExecSpace> > f; f.run(); }
+
+ { TestViewMapOperator< Kokkos::View<int, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int*, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int**, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int***, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int****, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int*****, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int******, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
+ { TestViewMapOperator< Kokkos::View<int*******, Kokkos::LayoutRight, ExecSpace> > f; f.run(); }
}
-/*--------------------------------------------------------------------------*/
-
-template< class Space >
-struct TestViewMappingAtomic {
- typedef typename Space::execution_space ExecSpace;
- typedef typename Space::memory_space MemSpace;
-
- typedef Kokkos::MemoryTraits< Kokkos::Atomic > mem_trait;
-
- typedef Kokkos::View< int *, ExecSpace > T;
- typedef Kokkos::View< int *, ExecSpace, mem_trait > T_atom;
-
- T x;
- T_atom x_atom;
-
- constexpr static size_t N = 100000;
-
- struct TagInit {};
- struct TagUpdate {};
- struct TagVerify {};
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const TagInit &, const int i ) const
- { x( i ) = i; }
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const TagUpdate &, const int i ) const
- { x_atom( i % 2 ) += 1; }
-
- KOKKOS_INLINE_FUNCTION
- void operator()( const TagVerify &, const int i, long & error_count ) const
- {
- if ( i < 2 ) { if ( x( i ) != int( i + N / 2 ) ) ++error_count; }
- else { if ( x( i ) != int( i ) ) ++error_count; }
- }
-
- TestViewMappingAtomic()
- : x( "x", N )
- , x_atom( x )
- {}
-
- static void run()
- {
- ASSERT_TRUE( T::reference_type_is_lvalue_reference );
- ASSERT_FALSE( T_atom::reference_type_is_lvalue_reference );
-
- TestViewMappingAtomic self;
-
- Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagInit >( 0, N ), self );
- Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagUpdate >( 0, N ), self );
-
- long error_count = -1;
-
- Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, TagVerify >( 0, N ), self, error_count );
-
- ASSERT_EQ( 0, error_count );
-
- typename TestViewMappingAtomic::T_atom::HostMirror x_host = Kokkos::create_mirror_view( self.x );
- Kokkos::deep_copy( x_host, self.x );
-
- error_count = -1;
-
- Kokkos::parallel_reduce( Kokkos::RangePolicy< Kokkos::DefaultHostExecutionSpace, TagVerify >( 0, N ),
- [=] ( const TagVerify &, const int i, long & tmp_error_count )
- {
- if ( i < 2 ) {
- if ( x_host( i ) != int( i + N / 2 ) ) ++tmp_error_count ;
- }
- else {
- if ( x_host( i ) != int( i ) ) ++tmp_error_count ;
- }
- }, error_count);
-
- ASSERT_EQ( 0 , error_count );
- Kokkos::deep_copy( self.x, x_host );
- }
-};
-
-/*--------------------------------------------------------------------------*/
-
-template< class Space >
-struct TestViewMappingClassValue {
- typedef typename Space::execution_space ExecSpace;
- typedef typename Space::memory_space MemSpace;
-
- struct ValueType {
- KOKKOS_INLINE_FUNCTION
- ValueType()
- {
-#if 0
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
- printf( "TestViewMappingClassValue construct on Cuda\n" );
-#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
- printf( "TestViewMappingClassValue construct on Host\n" );
-#else
- printf( "TestViewMappingClassValue construct unknown\n" );
-#endif
-#endif
- }
- KOKKOS_INLINE_FUNCTION
- ~ValueType()
- {
-#if 0
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
- printf( "TestViewMappingClassValue destruct on Cuda\n" );
-#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
- printf( "TestViewMappingClassValue destruct on Host\n" );
-#else
- printf( "TestViewMappingClassValue destruct unknown\n" );
-#endif
-#endif
- }
- };
-
- static void run()
- {
- using namespace Kokkos::Experimental;
+TEST_F( TEST_CATEGORY , view_mapping_operator )
+{
+ test_view_mapping_operator< TEST_EXECSPACE >();
+}
- ExecSpace::fence();
- {
- View< ValueType, ExecSpace > a( "a" );
- ExecSpace::fence();
- }
- ExecSpace::fence();
- }
-};
+}
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..ee1c96b423e15185d3c6e4f33c9d4f9ad8e55709
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
@@ -0,0 +1,186 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+/*--------------------------------------------------------------------------*/
+
+template< class Space >
+struct TestViewMappingAtomic {
+ typedef typename Space::execution_space ExecSpace;
+ typedef typename Space::memory_space MemSpace;
+
+ typedef Kokkos::MemoryTraits< Kokkos::Atomic > mem_trait;
+
+ typedef Kokkos::View< int *, ExecSpace > T;
+ typedef Kokkos::View< int *, ExecSpace, mem_trait > T_atom;
+
+ T x;
+ T_atom x_atom;
+
+ enum { N = 100000};
+
+ struct TagInit {};
+ struct TagUpdate {};
+ struct TagVerify {};
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const TagInit &, const int i ) const
+ { x( i ) = i; }
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const TagUpdate &, const int i ) const
+ { x_atom( i % 2 ) += 1; }
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const TagVerify &, const int i, long & error_count ) const
+ {
+ if ( i < 2 ) { if ( x( i ) != int( i + N / 2 ) ) ++error_count; }
+ else { if ( x( i ) != int( i ) ) ++error_count; }
+ }
+
+ TestViewMappingAtomic()
+ : x( "x", N )
+ , x_atom( x )
+ {}
+
+ void run() {
+
+ ASSERT_TRUE( T::reference_type_is_lvalue_reference );
+ ASSERT_FALSE( T_atom::reference_type_is_lvalue_reference );
+
+ Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagInit > ( 0, N ), *this );
+ Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, TagUpdate >( 0, N ), *this );
+
+ long error_count = -1;
+
+ Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, TagVerify >( 0, N ), *this, error_count );
+
+ ASSERT_EQ( 0, error_count );
+
+ typename T_atom::HostMirror x_host = Kokkos::create_mirror_view( x );
+ Kokkos::deep_copy( x_host, x );
+
+ error_count = -1;
+
+ Kokkos::parallel_reduce( Kokkos::RangePolicy< Kokkos::DefaultHostExecutionSpace, TagVerify >( 0, N ),
+ [=] ( const TagVerify &, const int i, long & tmp_error_count )
+ {
+ if ( i < 2 ) {
+ if ( x_host( i ) != int( i + N / 2 ) ) ++tmp_error_count ;
+ }
+ else {
+ if ( x_host( i ) != int( i ) ) ++tmp_error_count ;
+ }
+ }, error_count);
+
+ ASSERT_EQ( 0 , error_count );
+ Kokkos::deep_copy( x, x_host );
+ }
+};
+
+TEST_F( TEST_CATEGORY , view_mapping_atomic )
+{
+ TestViewMappingAtomic< TEST_EXECSPACE > f;
+ f.run();
+}
+
+/*--------------------------------------------------------------------------*/
+namespace Test {
+struct ValueType {
+ KOKKOS_INLINE_FUNCTION
+ ValueType()
+ {
+#if 0
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
+ printf( "TestViewMappingClassValue construct on Cuda\n" );
+#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+ printf( "TestViewMappingClassValue construct on Host\n" );
+#else
+ printf( "TestViewMappingClassValue construct unknown\n" );
+#endif
+#endif
+ }
+ KOKKOS_INLINE_FUNCTION
+ ~ValueType()
+ {
+#if 0
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
+ printf( "TestViewMappingClassValue destruct on Cuda\n" );
+#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+ printf( "TestViewMappingClassValue destruct on Host\n" );
+#else
+ printf( "TestViewMappingClassValue destruct unknown\n" );
+#endif
+#endif
+ }
+ };
+}
+
+template< class Space >
+void test_view_mapping_class_value()
+{
+ typedef typename Space::execution_space ExecSpace;
+
+ ExecSpace::fence();
+ {
+ Kokkos::View< Test::ValueType, ExecSpace > a( "a" );
+ ExecSpace::fence();
+ }
+ ExecSpace::fence();
+}
+
+TEST_F( TEST_CATEGORY , view_mapping_class_value )
+{
+ test_view_mapping_class_value< TEST_EXECSPACE >();
+}
+
+}
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..219a4d1f2030c20ed1279b13f7f7ceb475d2e74f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp
@@ -0,0 +1,211 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <stdexcept>
+#include <sstream>
+#include <iostream>
+
+#include <Kokkos_Core.hpp>
+
+namespace Test {
+
+template< class Space >
+struct TestViewMappingSubview
+{
+ typedef typename Space::execution_space ExecSpace;
+ typedef typename Space::memory_space MemSpace;
+
+ typedef Kokkos::pair< int, int > range;
+
+ enum { AN = 10 };
+ typedef Kokkos::View< int*, ExecSpace > AT;
+ typedef Kokkos::View< const int*, ExecSpace > ACT;
+ typedef Kokkos::Subview< AT, range > AS;
+
+ enum { BN0 = 10, BN1 = 11, BN2 = 12 };
+ typedef Kokkos::View< int***, ExecSpace > BT;
+ typedef Kokkos::Subview< BT, range, range, range > BS;
+
+ enum { CN0 = 10, CN1 = 11, CN2 = 12 };
+ typedef Kokkos::View< int***[13][14], ExecSpace > CT;
+ typedef Kokkos::Subview< CT, range, range, range, int, int > CS;
+
+ enum { DN0 = 10, DN1 = 11, DN2 = 12, DN3 = 13, DN4 = 14 };
+ typedef Kokkos::View< int***[DN3][DN4], ExecSpace > DT;
+ typedef Kokkos::Subview< DT, int, range, range, range, int > DS;
+
+ typedef Kokkos::View< int***[13][14], Kokkos::LayoutLeft, ExecSpace > DLT;
+ typedef Kokkos::Subview< DLT, range, int, int, int, int > DLS1;
+
+ static_assert( DLS1::rank == 1 && std::is_same< typename DLS1::array_layout, Kokkos::LayoutLeft >::value
+ , "Subview layout error for rank 1 subview of left-most range of LayoutLeft" );
+
+ typedef Kokkos::View< int***[13][14], Kokkos::LayoutRight, ExecSpace > DRT;
+ typedef Kokkos::Subview< DRT, int, int, int, int, range > DRS1;
+
+ static_assert( DRS1::rank == 1 && std::is_same< typename DRS1::array_layout, Kokkos::LayoutRight >::value
+ , "Subview layout error for rank 1 subview of right-most range of LayoutRight" );
+
+ AT Aa;
+ AS Ab;
+ ACT Ac;
+ BT Ba;
+ BS Bb;
+ CT Ca;
+ CS Cb;
+ DT Da;
+ DS Db;
+
+ TestViewMappingSubview()
+ : Aa( "Aa", AN )
+ , Ab( Kokkos::Experimental::subview( Aa, std::pair< int, int >( 1, AN - 1 ) ) )
+ , Ac( Aa, std::pair< int, int >( 1, AN - 1 ) )
+ , Ba( "Ba", BN0, BN1, BN2 )
+ , Bb( Kokkos::Experimental::subview( Ba
+ , std::pair< int, int >( 1, BN0 - 1 )
+ , std::pair< int, int >( 1, BN1 - 1 )
+ , std::pair< int, int >( 1, BN2 - 1 )
+ ) )
+ , Ca( "Ca", CN0, CN1, CN2 )
+ , Cb( Kokkos::Experimental::subview( Ca
+ , std::pair< int, int >( 1, CN0 - 1 )
+ , std::pair< int, int >( 1, CN1 - 1 )
+ , std::pair< int, int >( 1, CN2 - 1 )
+ , 1
+ , 2
+ ) )
+ , Da( "Da", DN0, DN1, DN2 )
+ , Db( Kokkos::Experimental::subview( Da
+ , 1
+ , std::pair< int, int >( 1, DN1 - 1 )
+ , std::pair< int, int >( 1, DN2 - 1 )
+ , std::pair< int, int >( 1, DN3 - 1 )
+ , 2
+ ) )
+ {}
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()( const int, long & error_count ) const
+ {
+ auto Ad = Kokkos::Experimental::subview< Kokkos::MemoryUnmanaged >( Aa, Kokkos::pair< int, int >( 1, AN - 1 ) );
+
+ for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ab[i - 1] ) ++error_count;
+ for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ac[i - 1] ) ++error_count;
+ for ( int i = 1; i < AN - 1; ++i ) if( & Aa[i] != & Ad[i - 1] ) ++error_count;
+
+ for ( int i2 = 1; i2 < BN2 - 1; ++i2 )
+ for ( int i1 = 1; i1 < BN1 - 1; ++i1 )
+ for ( int i0 = 1; i0 < BN0 - 1; ++i0 )
+ {
+ if ( & Ba( i0, i1, i2 ) != & Bb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
+ }
+
+ for ( int i2 = 1; i2 < CN2 - 1; ++i2 )
+ for ( int i1 = 1; i1 < CN1 - 1; ++i1 )
+ for ( int i0 = 1; i0 < CN0 - 1; ++i0 )
+ {
+ if ( & Ca( i0, i1, i2, 1, 2 ) != & Cb( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
+ }
+
+ for ( int i2 = 1; i2 < DN3 - 1; ++i2 )
+ for ( int i1 = 1; i1 < DN2 - 1; ++i1 )
+ for ( int i0 = 1; i0 < DN1 - 1; ++i0 )
+ {
+ if ( & Da( 1, i0, i1, i2, 2 ) != & Db( i0 - 1, i1 - 1, i2 - 1 ) ) ++error_count;
+ }
+ }
+
+ void run()
+ {
+ typedef typename Space::execution_space ExecSpace;
+
+ TestViewMappingSubview< ExecSpace > self;
+
+ ASSERT_EQ( Aa.dimension_0(), AN );
+ ASSERT_EQ( Ab.dimension_0(), AN - 2 );
+ ASSERT_EQ( Ac.dimension_0(), AN - 2 );
+ ASSERT_EQ( Ba.dimension_0(), BN0 );
+ ASSERT_EQ( Ba.dimension_1(), BN1 );
+ ASSERT_EQ( Ba.dimension_2(), BN2 );
+ ASSERT_EQ( Bb.dimension_0(), BN0 - 2 );
+ ASSERT_EQ( Bb.dimension_1(), BN1 - 2 );
+ ASSERT_EQ( Bb.dimension_2(), BN2 - 2 );
+
+ ASSERT_EQ( Ca.dimension_0(), CN0 );
+ ASSERT_EQ( Ca.dimension_1(), CN1 );
+ ASSERT_EQ( Ca.dimension_2(), CN2 );
+ ASSERT_EQ( Ca.dimension_3(), 13 );
+ ASSERT_EQ( Ca.dimension_4(), 14 );
+ ASSERT_EQ( Cb.dimension_0(), CN0 - 2 );
+ ASSERT_EQ( Cb.dimension_1(), CN1 - 2 );
+ ASSERT_EQ( Cb.dimension_2(), CN2 - 2 );
+
+ ASSERT_EQ( Da.dimension_0(), DN0 );
+ ASSERT_EQ( Da.dimension_1(), DN1 );
+ ASSERT_EQ( Da.dimension_2(), DN2 );
+ ASSERT_EQ( Da.dimension_3(), DN3 );
+ ASSERT_EQ( Da.dimension_4(), DN4 );
+
+ ASSERT_EQ( Db.dimension_0(), DN1 - 2 );
+ ASSERT_EQ( Db.dimension_1(), DN2 - 2 );
+ ASSERT_EQ( Db.dimension_2(), DN3 - 2 );
+
+ ASSERT_EQ( Da.stride_1(), Db.stride_0() );
+ ASSERT_EQ( Da.stride_2(), Db.stride_1() );
+ ASSERT_EQ( Da.stride_3(), Db.stride_2() );
+
+ long error_count = -1;
+ Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, 1 ), *this, error_count );
+ ASSERT_EQ( error_count, 0 );
+ }
+};
+
+TEST_F( TEST_CATEGORY , view_mapping_subview )
+{
+ TestViewMappingSubview< TEST_EXECSPACE > f;
+ f.run();
+}
+
+}
diff --git a/lib/kokkos/core/unit_test/TestViewOfClass.hpp b/lib/kokkos/core/unit_test/TestViewOfClass.hpp
index d624c5dda2034b04b5b1a427614f38186aa032d8..8576d3042ed822eedadeb763fe286520d1cc31d2 100644
--- a/lib/kokkos/core/unit_test/TestViewOfClass.hpp
+++ b/lib/kokkos/core/unit_test/TestViewOfClass.hpp
@@ -118,4 +118,9 @@ void view_nested_view()
ASSERT_EQ( 0, host_tracking( 0 ) );
}
+TEST_F( TEST_CATEGORY, view_nested_view )
+{
+ view_nested_view< TEST_EXECSPACE >();
+}
+
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewSubview.hpp b/lib/kokkos/core/unit_test/TestViewSubview.hpp
index 386301b45dbc9f9d6bb5770133d818a7eccba40e..e3a12e684e8b45688bf831ebd92f4d7074e236d2 100644
--- a/lib/kokkos/core/unit_test/TestViewSubview.hpp
+++ b/lib/kokkos/core/unit_test/TestViewSubview.hpp
@@ -40,7 +40,8 @@
// ************************************************************************
//@HEADER
*/
-
+#ifndef TESTVIEWSUBVIEW_HPP_
+#define TESTVIEWSUBVIEW_HPP_
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
@@ -122,6 +123,7 @@ void test_auto_1d ()
fill_2D< mv_type, Space > f1( X, ONE );
Kokkos::parallel_for( X.dimension_0(), f1 );
+ Kokkos::fence();
Kokkos::deep_copy( X_h, X );
for ( size_type j = 0; j < numCols; ++j ) {
for ( size_type i = 0; i < numRows; ++i ) {
@@ -131,6 +133,7 @@ void test_auto_1d ()
fill_2D< mv_type, Space > f2( X, 0.0 );
Kokkos::parallel_for( X.dimension_0(), f2 );
+ Kokkos::fence();
Kokkos::deep_copy( X_h, X );
for ( size_type j = 0; j < numCols; ++j ) {
for ( size_type i = 0; i < numRows; ++i ) {
@@ -140,6 +143,7 @@ void test_auto_1d ()
fill_2D< mv_type, Space > f3( X, TWO );
Kokkos::parallel_for( X.dimension_0(), f3 );
+ Kokkos::fence();
Kokkos::deep_copy( X_h, X );
for ( size_type j = 0; j < numCols; ++j ) {
for ( size_type i = 0; i < numRows; ++i ) {
@@ -152,6 +156,7 @@ void test_auto_1d ()
fill_1D< decltype( X_j ), Space > f4( X_j, ZERO );
Kokkos::parallel_for( X_j.dimension_0(), f4 );
+ Kokkos::fence();
Kokkos::deep_copy( X_h, X );
for ( size_type i = 0; i < numRows; ++i ) {
ASSERT_TRUE( X_h( i, j ) == ZERO );
@@ -161,6 +166,7 @@ void test_auto_1d ()
auto X_jj = Kokkos::subview ( X, Kokkos::ALL, jj );
fill_1D< decltype( X_jj ), Space > f5( X_jj, ONE );
Kokkos::parallel_for( X_jj.dimension_0(), f5 );
+ Kokkos::fence();
Kokkos::deep_copy( X_h, X );
for ( size_type i = 0; i < numRows; ++i ) {
ASSERT_TRUE( X_h( i, jj ) == ONE );
@@ -1289,3 +1295,4 @@ void test_layoutright_to_layoutright() {
}
} // namespace TestViewSubview
+#endif
diff --git a/lib/kokkos/core/unit_test/UnitTestMainInit.cpp b/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..21f851274b81c3c90f3d83aea82a2bd10f08aafd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+#include <Kokkos_Core.hpp>
+
+int main( int argc, char *argv[] ) {
+ Kokkos::initialize(argc,argv);
+ ::testing::InitGoogleTest( &argc, argv );
+
+ int result = RUN_ALL_TESTS();
+ Kokkos::finalize();
+ return result;
+}
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_Category.hpp
similarity index 86%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp
rename to lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_Category.hpp
index be0c4c5715eeba492112e9a83dbc3cba09796d98..8c69933e2bf546338726b2e7504d0a28c8bc6c26 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_a.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_Category.hpp
@@ -41,20 +41,25 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
namespace Test {
-TEST_F( cuda, impl_view_mapping_a )
-{
- test_view_mapping< Kokkos::CudaSpace >();
- test_view_mapping_operator< Kokkos::CudaSpace >();
-}
+class cuda_hostpinned : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
-TEST_F( cuda, view_of_class )
-{
- TestViewMappingClassValue< Kokkos::CudaSpace >::run();
- TestViewMappingClassValue< Kokkos::CudaUVMSpace >::run();
-}
+ static void TearDownTestCase() {
+ }
+};
} // namespace Test
+
+#define TEST_CATEGORY cuda_hostpinned
+#define TEST_EXECSPACE Kokkos::CudaHostPinnedSpace
+
+#endif
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_SharedAlloc.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_SharedAlloc.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6e2f7dd597b8ba7e24c0fb7130d4c49af339b317
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+ test_shared_alloc< TEST_EXECSPACE, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewAPI.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewAPI.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..cae49fd3ef1a520678c1686585554c6ca563c665
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewAPI.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewAPI.hpp>
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0af34336b80c3481810a33eb6d448b120d6fb82f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..cf8d3c2b975bfca0f35514c02345d93abc452e3f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_subview.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..207d162d7e28d13271c14a06e6aed8df646858a0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaHostPinned_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaHostPinned_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_Category.hpp
similarity index 86%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp
rename to lib/kokkos/core/unit_test/cuda/TestCudaUVM_Category.hpp
index 01eed4e023447acb953c27ce2e8aa2ab18d155a4..15203588d1b91e910f70f576d52b995e0be251e3 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_a.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_Category.hpp
@@ -41,16 +41,25 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
namespace Test {
-TEST_F( cuda, reducers )
-{
- TestReducers< int, Kokkos::Cuda >::execute_integer();
- TestReducers< size_t, Kokkos::Cuda >::execute_integer();
- TestReducers< double, Kokkos::Cuda >::execute_float();
- TestReducers< Kokkos::complex<double>, Kokkos::Cuda >::execute_basic();
-}
+class cuda_uvm : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
+
+ static void TearDownTestCase() {
+ }
+};
} // namespace Test
+
+#define TEST_CATEGORY cuda_uvm
+#define TEST_EXECSPACE Kokkos::CudaUVMSpace
+
+#endif
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaUVM_SharedAlloc.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_SharedAlloc.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9aab558042e5f7799f81256f34fb6aa4abfd62d7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+ test_shared_alloc< TEST_EXECSPACE, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewAPI.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewAPI.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a4e5528a15f0157b19a716c335399c669943b356
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewAPI.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewAPI.hpp>
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..035a8a3d3b0b088124ea001d4ecf4e268c3396a7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..776a3acfca8ed72cc9945f040ed98265d97f3bff
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_subview.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..969d9a42176e452e41aced38610892cb4c953335
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCudaUVM_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0922c7991582e80a13c1c5aa2fa7e1fd497cd1ac
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicOperations.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicViews.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicViews.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..999dab9a06238487620fed4be5de444af81ae521
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp
index 7cf19b26d1b3ebe6a73f2614aab51dda9d9bd88c..9e05a0f67695803bcc9878fe0e907970f718e7a9 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Atomics.cpp
@@ -41,163 +41,6 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCuda_Category.hpp>
+#include <TestAtomic.hpp>
-namespace Test {
-
-TEST_F( cuda, atomics )
-{
- const int loop_count = 1e3;
-
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Cuda >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Cuda >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Cuda >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Cuda >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Cuda >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Cuda >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Cuda >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Cuda >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Cuda >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Cuda >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Cuda >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Cuda >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Cuda >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Cuda >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Cuda >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Cuda >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Cuda >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Cuda >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Cuda >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Cuda >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Cuda >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Cuda >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Cuda >( 100, 3 ) ) );
-}
-
-TEST_F( cuda, atomic_operations )
-{
- const int start = 1; // Avoid zero for division.
- const int end = 11;
-
- for ( int i = start; i < end; ++i )
- {
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Cuda >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Cuda >( start, end -i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Cuda >( start, end - i, 4 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Cuda >( start, end - i, 4 ) ) );
- }
-}
-
-TEST_F( cuda, atomic_views_integral )
-{
- const long length = 1000000;
-
- {
- // Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Cuda >( length, 8 ) ) );
- }
-}
-
-TEST_F( cuda, atomic_views_nonintegral )
-{
- const long length = 1000000;
-
- {
- // Non-Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Cuda >( length, 4 ) ) );
- }
-}
-
-TEST_F( cuda, atomic_view_api )
-{
- TestAtomicViews::TestAtomicViewAPI< int, Kokkos::Cuda >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Category.hpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Category.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..a52438a9c80a57c383462e1f877e0d0c9df43289
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class cuda : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
+
+ static void TearDownTestCase() {
+ }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY cuda
+#define TEST_EXECSPACE Kokkos::Cuda
+
+#endif
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Complex.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Complex.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..ff4b2e1d8563adc4d1083e6f96d9526f82f7fb1d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestComplex.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Init.cpp
similarity index 93%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp
rename to lib/kokkos/core/unit_test/cuda/TestCuda_Init.cpp
index d5fd24456d782409450fcf949d6c6280504bb785..d5e89625eddb83abb3c31f1ddab61ffc227e91c2 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_g.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Init.cpp
@@ -1,3 +1,4 @@
+
/*
//@HEADER
// ************************************************************************
@@ -41,13 +42,9 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
+#include<cuda/TestCuda_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
-TEST_F( cuda, view_api_b )
-{
- TestViewAPI< double, Kokkos::CudaUVMSpace >();
-}
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_MDRange.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_MDRange.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a246fcce49f2d901f91cee4f55906b867bba43e7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_MDRange.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestMDRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
index e655193a51f513dd390a5545aebe66ebb44f2c11..ba06b71192061191ea71745795ba93f1fd5ae84e 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
@@ -1,3 +1,4 @@
+
/*
//@HEADER
// ************************************************************************
@@ -41,154 +42,9 @@
//@HEADER
*/
-#define TEST_CUDA_INSTANTIATE_SETUP_TEARDOWN
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, init )
-{
- ;
-}
-
-TEST_F( cuda , mdrange_for ) {
- TestMDRange_2D< Kokkos::Cuda >::test_for2( 100, 100 );
- TestMDRange_3D< Kokkos::Cuda >::test_for3( 100, 100, 100 );
- TestMDRange_4D< Kokkos::Cuda >::test_for4( 100, 10, 100, 10 );
- TestMDRange_5D< Kokkos::Cuda >::test_for5( 100, 10, 10, 10, 5 );
- TestMDRange_6D< Kokkos::Cuda >::test_for6( 100, 10, 5, 2, 10, 5 );
-}
-
-TEST_F( cuda, policy_construction )
-{
- TestRangePolicyConstruction< Kokkos::Cuda >();
- TestTeamPolicyConstruction< Kokkos::Cuda >();
-}
-
-TEST_F( cuda, range_tag )
-{
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
-
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_scan( 2 );
-
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 3 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 3 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 3 );
-
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
- TestRange< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( cuda, compiler_macros )
-{
- ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::Cuda >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( cuda, memory_pool )
-{
- bool val = TestMemoryPool::test_mempool< Kokkos::Cuda >( 128, 128000000 );
- ASSERT_TRUE( val );
-
- TestMemoryPool::test_mempool2< Kokkos::Cuda >( 64, 4, 1000000, 2000000 );
-
- TestMemoryPool::test_memory_exhaustion< Kokkos::Cuda >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-
-TEST_F( cuda, task_fib )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestFib< Kokkos::Cuda >::run( i, ( i + 1 ) * ( i + 1 ) * 10000 );
- }
-}
-
-TEST_F( cuda, task_depend )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestTaskDependence< Kokkos::Cuda >::run( i );
- }
-}
-
-TEST_F( cuda, task_team )
-{
- TestTaskScheduler::TestTaskTeam< Kokkos::Cuda >::run( 1000 );
- //TestTaskScheduler::TestTaskTeamValue< Kokkos::Cuda >::run( 1000 ); // Put back after testing.
-}
-
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
-TEST_F( cuda, cxx11 )
-{
- if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Cuda >::value ) {
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 1 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 2 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 3 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Cuda >( 4 ) ) );
- }
-}
-#endif
-
-TEST_F( cuda, tile_layout )
-{
- TestTile::test< Kokkos::Cuda, 1, 1 >( 1, 1 );
- TestTile::test< Kokkos::Cuda, 1, 1 >( 2, 3 );
- TestTile::test< Kokkos::Cuda, 1, 1 >( 9, 10 );
-
- TestTile::test< Kokkos::Cuda, 2, 2 >( 1, 1 );
- TestTile::test< Kokkos::Cuda, 2, 2 >( 2, 3 );
- TestTile::test< Kokkos::Cuda, 2, 2 >( 4, 4 );
- TestTile::test< Kokkos::Cuda, 2, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::Cuda, 2, 4 >( 9, 9 );
- TestTile::test< Kokkos::Cuda, 4, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::Cuda, 4, 4 >( 1, 1 );
- TestTile::test< Kokkos::Cuda, 4, 4 >( 4, 4 );
- TestTile::test< Kokkos::Cuda, 4, 4 >( 9, 9 );
- TestTile::test< Kokkos::Cuda, 4, 4 >( 9, 11 );
-
- TestTile::test< Kokkos::Cuda, 8, 8 >( 1, 1 );
- TestTile::test< Kokkos::Cuda, 8, 8 >( 4, 4 );
- TestTile::test< Kokkos::Cuda, 8, 8 >( 9, 9 );
- TestTile::test< Kokkos::Cuda, 8, 8 >( 9, 11 );
-}
-
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-#if defined( KOKKOS_COMPILER_CLANG )
-TEST_F( cuda, dispatch )
-{
- const int repeat = 100;
- for ( int i = 0; i < repeat; ++i ) {
- for ( int j = 0; j < repeat; ++j ) {
- Kokkos::parallel_for( Kokkos::RangePolicy< Kokkos::Cuda >( 0, j )
- , KOKKOS_LAMBDA( int ) {} );
- }
- }
-}
-#endif
-#endif
-
-} // namespace Test
+#include<cuda/TestCuda_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicy.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicy.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b39e959f72d4e2c4dfa33023560e51fd67a0f680
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..911cbdf4209ecd4e3174f6b846473480c80dfca7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions.cpp
@@ -0,0 +1,48 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestFunctorAnalysis.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp
deleted file mode 100644
index 7f4e0973e7a512a5e855ba30c9e65e5a539c123d..0000000000000000000000000000000000000000
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Reductions_b.cpp
+++ /dev/null
@@ -1,138 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-// Kokkos v. 2.0
-// Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, long_reduce )
-{
- TestReduce< long, Kokkos::Cuda >( 0 );
- TestReduce< long, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, double_reduce )
-{
- TestReduce< double, Kokkos::Cuda >( 0 );
- TestReduce< double, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, long_reduce_dynamic )
-{
- TestReduceDynamic< long, Kokkos::Cuda >( 0 );
- TestReduceDynamic< long, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, double_reduce_dynamic )
-{
- TestReduceDynamic< double, Kokkos::Cuda >( 0 );
- TestReduceDynamic< double, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, long_reduce_dynamic_view )
-{
- TestReduceDynamicView< long, Kokkos::Cuda >( 0 );
- TestReduceDynamicView< long, Kokkos::Cuda >( 1000000 );
-}
-
-TEST_F( cuda, scan )
-{
- TestScan< Kokkos::Cuda >::test_range( 1, 1000 );
- TestScan< Kokkos::Cuda >( 0 );
- TestScan< Kokkos::Cuda >( 100000 );
- TestScan< Kokkos::Cuda >( 10000000 );
- Kokkos::Cuda::fence();
-}
-
-#if 0
-TEST_F( cuda, scan_small )
-{
- typedef TestScan< Kokkos::Cuda, Kokkos::Impl::CudaExecUseScanSmall > TestScanFunctor;
-
- for ( int i = 0; i < 1000; ++i ) {
- TestScanFunctor( 10 );
- TestScanFunctor( 10000 );
- }
- TestScanFunctor( 1000000 );
- TestScanFunctor( 10000000 );
-
- Kokkos::Cuda::fence();
-}
-#endif
-
-TEST_F( cuda, team_scan )
-{
- TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 10 );
- TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
- TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 10000 );
- TestScanTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( cuda, team_long_reduce )
-{
- TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< long, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( cuda, team_double_reduce )
-{
- TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< double, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( cuda, reduction_deduction )
-{
- TestCXX11::test_reduction_deduction< Kokkos::Cuda >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Scan.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Scan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..44c8ae70fb78355ea0dc44d5d4f6f8c3f00cd19e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestScan.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SharedAlloc.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SharedAlloc.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..05fdca355baecc917a2ac9f343c786010000f862
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+ test_shared_alloc< Kokkos::CudaSpace, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
index 5bed7640daa114879f789e67807946e0dc2343f4..aa19fc88eaeb5141558e10f94db075ce522a0972 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp
@@ -41,7 +41,8 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <Kokkos_Core.hpp>
+#include <cuda/TestCuda_Category.hpp>
namespace Test {
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
index 0aea35db517bdba78967eb8b443cb771aaf2215f..e4a622aec61a39a6468b34ffb3d157233715b0a9 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_a.cpp
@@ -41,63 +41,64 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::Cuda >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::Cuda >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::Cuda >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
{
- TestViewSubview::test_1d_strided_assignment< Kokkos::Cuda >();
+ TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
{
- TestViewSubview::test_left_0< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_left_0< TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
{
- TestViewSubview::test_left_1< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_left_1< TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
{
- TestViewSubview::test_left_2< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_left_2< TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
{
- TestViewSubview::test_left_3< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_left_3< TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
{
- TestViewSubview::test_right_0< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_right_0< TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
{
- TestViewSubview::test_right_1< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_right_1< TEST_EXECSPACE >();
}
-TEST_F( cuda, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
{
- TestViewSubview::test_right_3< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_right_3< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp
index f31f4cbe62bc06bd5fee04abc6a71913c6fbddd9..d655c71319459ac525f0218fb84de21971eec555 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_b.cpp
@@ -41,22 +41,23 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
{
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Cuda >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
-TEST_F( cuda, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
{
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Cuda >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Cuda, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp
index 0213a196e8612b4d9d3821de6d657803e9e22b6c..ae4339448d114c42754c6752a0acbf551efb49ab 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c01.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
{
- TestViewSubview::test_1d_assign< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp
index 181e1bab2ccb531722b08e627a8ee724fcd393d9..fd1f8eae1dd8338beeb7df3433d18bcdbcd475e1 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c02.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
{
- TestViewSubview::test_1d_assign< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp
index 708cc1f5ba98fc7eb0f5603524c2b533eb090fee..8b508a3253bc414897c916d2c468479755a0c4cf 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c03.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
{
- TestViewSubview::test_1d_assign< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp
index a3db996f8d87d63dd1a21ea74eb83a615a0e7162..562be4cee4149bb5a73af82163e4fdc1b969185c 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c04.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp
index 2f7cffa75da133039d0624d2d812053774013846..6689c8724d08dd1a96f9656b04c82bce787f2f45 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c05.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_2d_from_3d_atomic )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_atomic )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp
index 949c6f3e0b9d3055e7da32ace79a810310861d99..2d665f167bca5154820c1802c1ba3e3879173f8b 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c06.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp
index 3e68277a9e93b447a90a9b3496e0b4d0ccc407e2..5d30bf7c6a55a4933f6663409681f464a937b905 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c07.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp
index 0cd91b7795f52f457f4403559cb353180bcdbe44..a72e37acad069ca4d70c78d859eecb8a8826862a 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c08.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp
index cd1c13f7d073f1a445c35ded9eaa9fd121d35fee..0c8b7008423c5fccf34bccd32aceecd5c39b1be4 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c09.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp
index 22d27535431f7b6414c52305a46547654c40ccbb..38b9dbad02a27f12a4ec860098269fbce68d5bd5 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c10.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp
index 5dc5f87b4e2b7faa2a52163f8b8af732b53000a9..cc3639f4386b7fa1d27afff964e3eb5f36679614 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c11.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp
index 318d8edbbb82eb6dd097b959e07861cf74a77099..0805f2be01e085c6a1966540e301757f13c373fa 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_SubView_c12.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCudaUVM_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::CudaUVMSpace, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Task.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Task.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a5510e24067b313d1cf91726f74d238afde262f2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Task.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<cuda/TestCuda_Category.hpp>
+#include<TestTaskScheduler.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp
index 8d9b9328ba9691fe90947554aeb9e9825322d55a..dae6eda4476d79ea09599a4adf260081ad46ce28 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Team.cpp
@@ -41,86 +41,35 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <cuda/TestCuda_Category.hpp>
+#include <TestTeam.hpp>
namespace Test {
-TEST_F( cuda, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
{
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
}
-TEST_F( cuda, team_shared_request )
-{
- TestSharedTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
- TestSharedTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-
-// This tests request to much L0 scratch.
-//TEST_F( cuda, team_scratch_request )
-//{
-// TestScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
-// TestScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
-//}
-
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( cuda, team_lambda_shared_request )
-{
- TestLambdaSharedTeam< Kokkos::CudaSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
- TestLambdaSharedTeam< Kokkos::CudaUVMSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
- TestLambdaSharedTeam< Kokkos::CudaHostPinnedSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
- TestLambdaSharedTeam< Kokkos::CudaSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
- TestLambdaSharedTeam< Kokkos::CudaUVMSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
- TestLambdaSharedTeam< Kokkos::CudaHostPinnedSpace, Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-#endif
-TEST_F( cuda, shmem_size )
+TEST_F( TEST_CATEGORY, team_reduce )
{
- TestShmemSize< Kokkos::Cuda >();
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
}
-
-TEST_F( cuda, multi_level_scratch )
-{
- TestMultiLevelScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Static> >();
- TestMultiLevelScratchTeam< Kokkos::Cuda, Kokkos::Schedule<Kokkos::Dynamic> >();
}
-#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND) && !defined(KOKKOS_ARCH_PASCAL)
-TEST_F( cuda, team_vector )
-{
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 0 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 1 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 2 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 3 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 4 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 5 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 6 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 7 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 8 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 9 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Cuda >( 10 ) ) );
-}
-#endif
+#include <TestTeamVector.hpp>
-TEST_F( cuda, triple_nested_parallelism )
-{
- TestTripleNestedReduce< double, Kokkos::Cuda >( 8192, 2048, 32, 32 );
- TestTripleNestedReduce< double, Kokkos::Cuda >( 8192, 2048, 32, 16 );
- TestTripleNestedReduce< double, Kokkos::Cuda >( 8192, 2048, 16, 16 );
-}
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamReductionScan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..27a689a53ef00c80477d4cb64585992ef228a053
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamReductionScan.cpp
@@ -0,0 +1,82 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+#if !defined(KOKKOS_CUDA_CLANG_WORKAROUND)
+TEST_F( TEST_CATEGORY, team_scan )
+{
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+#endif
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial.hpp b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp
similarity index 64%
rename from lib/kokkos/core/unit_test/serial/TestSerial.hpp
rename to lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp
index 03da07e065e371e636f1d2c59ba99a2832dd574c..8e8fa9ac2a092e5b8cbb0395cbf5dd036dffcbd4 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial.hpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_TeamScratch.cpp
@@ -41,59 +41,43 @@
//@HEADER
*/
-#ifndef KOKKOS_TEST_SERIAL_HPP
-#define KOKKOS_TEST_SERIAL_HPP
-
-#include <gtest/gtest.h>
-
-#include <Kokkos_Macros.hpp>
+#include <cuda/TestCuda_Category.hpp>
+#include <TestTeam.hpp>
-#ifdef KOKKOS_LAMBDA
-#undef KOKKOS_LAMBDA
-#endif
-#define KOKKOS_LAMBDA [=]
+namespace Test {
-#include <Kokkos_Core.hpp>
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
-#include <TestTile.hpp>
-#include <TestSharedAlloc.hpp>
-#include <TestViewMapping.hpp>
-#include <TestViewAPI.hpp>
-#include <TestViewOfClass.hpp>
-#include <TestViewSubview.hpp>
-#include <TestAtomic.hpp>
-#include <TestAtomicOperations.hpp>
-#include <TestAtomicViews.hpp>
-#include <TestRange.hpp>
-#include <TestTeam.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestTaskScheduler.hpp>
-#include <TestMemoryPool.hpp>
-#include <TestCXX11.hpp>
-#include <TestCXX11Deduction.hpp>
-#include <TestTeamVector.hpp>
-#include <TestTemplateMetaFunctions.hpp>
-#include <TestPolicyConstruction.hpp>
-#include <TestMDRange.hpp>
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
-namespace Test {
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
-class serial : public ::testing::Test {
-protected:
- static void SetUpTestCase()
- {
- Kokkos::HostSpace::execution_space::initialize();
- }
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+ TestShmemSize< TEST_EXECSPACE >();
+}
- static void TearDownTestCase()
- {
- Kokkos::HostSpace::execution_space::finalize();
- }
-};
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
} // namespace Test
-#endif
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp
index b4d8e5d953f8e753eac945560fac763589bd2025..aa1fc28af68a5979b4a1a1c75c555fcc858a20f1 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_b.cpp
@@ -41,14 +41,5 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
-
-TEST_F( cuda, impl_view_mapping_d )
-{
- test_view_mapping< Kokkos::CudaHostPinnedSpace >();
- test_view_mapping_operator< Kokkos::CudaHostPinnedSpace >();
-}
-
-} // namespace Test
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewAPI.hpp>
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b13ab93da358b2abbff6cf57efefe4a2393cbcbd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..367922a3e23c097575baf6a0ab5795a5ead815a5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_subview.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..22f78ebe740a355746431c792e08ca122a708924
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewOfClass.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewOfClass.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..bc989ccaa4bfb375c649991af982cb99f3a744f8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <cuda/TestCuda_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceType.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp
similarity index 81%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceType.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp
index f85a35c096516fe77c39cfaaa1778a9d5bb895ef..e52df4df741b04eb222c4ec22f71342610382c35 100644
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceType.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType.cpp
@@ -44,36 +44,14 @@
#include <gtest/gtest.h>
#include <Kokkos_Core.hpp>
+#include <default/TestDefaultDeviceType_Category.hpp>
#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-#include <TestAtomic.hpp>
-#include <TestViewAPI.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestTeam.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestCXX11.hpp>
-#include <TestTeamVector.hpp>
-#include <TestUtilities.hpp>
-
namespace Test {
-class defaultdevicetype : public ::testing::Test {
-protected:
- static void SetUpTestCase()
- {
- Kokkos::initialize();
- }
-
- static void TearDownTestCase()
- {
- Kokkos::finalize();
- }
-};
-TEST_F( defaultdevicetype, host_space_access )
+TEST_F( TEST_CATEGORY, host_space_access )
{
typedef Kokkos::HostSpace::execution_space host_exec_space;
typedef Kokkos::Device< host_exec_space, Kokkos::HostSpace > device_space;
@@ -89,11 +67,6 @@ TEST_F( defaultdevicetype, host_space_access )
Kokkos::Impl::SpaceAccessibility< mirror_space, Kokkos::HostSpace >::accessible, "" );
}
-TEST_F( defaultdevicetype, view_api )
-{
- TestViewAPI< double, Kokkos::DefaultExecutionSpace >();
-}
-
} // namespace Test
#endif
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_1.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_1.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_1.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_1.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_10.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_10.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_10.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_10.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_11.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_11.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_11.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_11.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_12.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_12.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_12.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_12.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_13.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_13.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_13.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_13.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_14.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_14.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_14.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_14.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_15.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_15.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_15.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_15.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_16.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_16.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_16.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_16.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_2.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_2.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_2.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_2.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_3.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_3.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_3.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_3.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_4.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_4.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_4.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_4.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_5.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_5.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_5.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_5.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_6.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_6.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_6.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_6.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_7.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_7.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_7.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_7.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_8.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_8.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_8.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_8.cpp
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_9.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_9.cpp
similarity index 100%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit_9.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeInit_9.cpp
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_Category.hpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_Category.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..8b9c14b76f6668f95a4ac3f6719b0fdec753e143
--- /dev/null
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_Category.hpp
@@ -0,0 +1,67 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class defaultdevicetype : public ::testing::Test {
+protected:
+ static void SetUpTestCase()
+ {
+ }
+
+ static void TearDownTestCase()
+ {
+ }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY defaultdevicetype
+#define TEST_EXECSPACE Kokkos::DefaultExecutionSpace
+
+#endif
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_a.cpp
similarity index 91%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceType_a.cpp
index 4fdfa959107becae384ffa5c5e09d444e9299670..b50ef3446bd833e6e8b5f3f170df7dc4e2096d31 100644
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceType_a.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_a.cpp
@@ -47,22 +47,11 @@
#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-#include <TestReduce.hpp>
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestReduceCombinatorical.hpp>
namespace Test {
-class defaultdevicetype : public ::testing::Test {
-protected:
- static void SetUpTestCase()
- {
- Kokkos::initialize();
- }
-
- static void TearDownTestCase()
- {
- Kokkos::finalize();
- }
-};
TEST_F( defaultdevicetype, reduce_instantiation_a )
{
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_b.cpp
similarity index 90%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceType_b.cpp
index 841f34e03dd1f9900d304a8f6e889a5d30dc2a65..c947e935dd538b5d8e0f219163d6d30457cf3d03 100644
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceType_b.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_b.cpp
@@ -47,23 +47,11 @@
#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-#include <TestReduce.hpp>
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestReduceCombinatorical.hpp>
namespace Test {
-class defaultdevicetype : public ::testing::Test {
-protected:
- static void SetUpTestCase()
- {
- Kokkos::initialize();
- }
-
- static void TearDownTestCase()
- {
- Kokkos::finalize();
- }
-};
-
TEST_F( defaultdevicetype, reduce_instantiation_b )
{
TestReduceCombinatoricalInstantiation<>::execute_b();
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
similarity index 90%
rename from lib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp
rename to lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
index 602863be3852a603d6c8e803752ad4a67709c0d5..e11996e8f90111b1fc2cd95727842eeb42466826 100644
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceType_c.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
@@ -47,23 +47,11 @@
#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
-#include <TestReduce.hpp>
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestReduceCombinatorical.hpp>
namespace Test {
-class defaultdevicetype : public ::testing::Test {
-protected:
- static void SetUpTestCase()
- {
- Kokkos::initialize();
- }
-
- static void TearDownTestCase()
- {
- Kokkos::finalize();
- }
-};
-
TEST_F( defaultdevicetype, reduce_instantiation_c )
{
TestReduceCombinatoricalInstantiation<>::execute_c();
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..8b98a35384ee139cf92bf788a7741582e9fda4a4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_d.cpp
@@ -0,0 +1,73 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <gtest/gtest.h>
+
+#include <Kokkos_Core.hpp>
+
+#if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+
+#include <default/TestDefaultDeviceType_Category.hpp>
+#include <TestUtilities.hpp>
+
+namespace Test {
+
+TEST_F( defaultdevicetype, test_utilities )
+{
+ test_utilities();
+}
+
+TEST_F( defaultdevicetype, malloc )
+{
+ int* data = (int*) Kokkos::kokkos_malloc( 100 * sizeof( int ) );
+ ASSERT_NO_THROW( data = (int*) Kokkos::kokkos_realloc( data, 120 * sizeof( int ) ) );
+ Kokkos::kokkos_free( data );
+
+ int* data2 = (int*) Kokkos::kokkos_malloc( 0 );
+ ASSERT_TRUE( data2 == NULL );
+ Kokkos::kokkos_free( data2 );
+}
+
+} // namespace Test
+
+#endif
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
index ed9bb68cd60a004c214ec473ae35653f61c6a814..2f8daf7ad74a6c8c0533aeec27cd6d0370969a40 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
@@ -78,6 +78,7 @@
#include <TestTemplateMetaFunctions.hpp>
#include <TestPolicyConstruction.hpp>
#include <TestMDRange.hpp>
+#include <TestConcurrentBitset.hpp>
namespace Test {
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..f9002421984c64467ff9fc057f61385aa93c4262
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicOperations.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicViews.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicViews.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6ba4d29bafd6f73e73e347348c33d5850564ed7f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp
index 2585c01973b3aeba5fd00f27068c361b15552800..497153e07e0bc1943487cc6f1f8785421224886d 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Atomics.cpp
@@ -41,161 +41,6 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestAtomic.hpp>
-namespace Test {
-
-TEST_F( openmp, atomics )
-{
- const int loop_count = 1e4;
-
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::OpenMP >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::OpenMP >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::OpenMP >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::OpenMP >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::OpenMP >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::OpenMP >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::OpenMP >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::OpenMP >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::OpenMP >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::OpenMP >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::OpenMP >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::OpenMP >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::OpenMP >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::OpenMP >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::OpenMP >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::OpenMP >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::OpenMP >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::OpenMP >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::OpenMP >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::OpenMP >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::OpenMP >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::OpenMP >( 100, 3 ) ) );
-}
-
-TEST_F( openmp, atomic_operations )
-{
- const int start = 1; // Avoid zero for division.
- const int end = 11;
-
- for ( int i = start; i < end; ++i )
- {
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::OpenMP >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::OpenMP >( start, end - i, 4 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::OpenMP >( start, end - i, 4 ) ) );
- }
-}
-
-TEST_F( openmp, atomic_views_integral )
-{
- const long length = 1000000;
- {
- // Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::OpenMP >( length, 8 ) ) );
- }
-}
-
-TEST_F( openmp, atomic_views_nonintegral )
-{
- const long length = 1000000;
- {
- // Non-Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::OpenMP >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::OpenMP >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::OpenMP >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::OpenMP >( length, 4 ) ) );
- }
-}
-
-TEST_F( openmp, atomic_view_api )
-{
- TestAtomicViews::TestAtomicViewAPI<int, Kokkos::OpenMP >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Category.hpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Category.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..6fcc117a8c74ff4bac9144129f44515dc2716e63
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class openmp : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
+
+ static void TearDownTestCase() {
+ }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY openmp
+#define TEST_EXECSPACE Kokkos::OpenMP
+
+#endif
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Complex.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Complex.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c7e13b1a97e3b2dfedc07e9c8862917654c90a89
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestComplex.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Init.cpp
similarity index 92%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp
rename to lib/kokkos/core/unit_test/openmp/TestOpenMP_Init.cpp
index 649023e4afcaf921511edab82cc10035776246ae..e5c9bb13534bef1acd3a76bd7555a92427c6f529 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_h.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Init.cpp
@@ -1,3 +1,4 @@
+
/*
//@HEADER
// ************************************************************************
@@ -41,13 +42,9 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
-
-namespace Test {
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
-TEST_F( cuda, view_api_c )
-{
- TestViewAPI< double, Kokkos::CudaHostPinnedSpace >();
-}
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_MDRange.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_MDRange.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..cfc46977d1eb2fb7ebd613d843a8ac8b54492e2d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_MDRange.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestMDRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
index b4f32dac706222e2c1f79f43469eadb4f5e3e6c6..5e9535638d59c289b7eb18dedbf48639e9f9722b 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
@@ -1,3 +1,4 @@
+
/*
//@HEADER
// ************************************************************************
@@ -41,172 +42,9 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
-
-namespace Test {
-
-TEST_F( openmp, init )
-{
- ;
-}
-
-TEST_F( openmp, mdrange_for )
-{
- Kokkos::Timer timer;
- TestMDRange_2D< Kokkos::OpenMP >::test_for2( 10000, 1000 );
- std::cout << " 2D: " << timer.seconds() << std::endl;
-
- timer.reset();
- TestMDRange_3D< Kokkos::OpenMP >::test_for3( 100, 100, 1000 );
- std::cout << " 3D: " << timer.seconds() << std::endl;
-
- timer.reset();
- TestMDRange_4D< Kokkos::OpenMP >::test_for4( 100, 10, 100, 100 );
- std::cout << " 4D: " << timer.seconds() << std::endl;
-
- timer.reset();
- TestMDRange_5D< Kokkos::OpenMP >::test_for5( 100, 10, 10, 100, 50 );
- std::cout << " 5D: " << timer.seconds() << std::endl;
-
- timer.reset();
- TestMDRange_6D< Kokkos::OpenMP >::test_for6( 10, 10, 10, 10, 50, 50 );
- std::cout << " 6D: " << timer.seconds() << std::endl;
-}
-
-TEST_F( openmp, mdrange_reduce )
-{
- TestMDRange_2D< Kokkos::OpenMP >::test_reduce2( 100, 100 );
- TestMDRange_3D< Kokkos::OpenMP >::test_reduce3( 100, 10, 100 );
-}
-
-TEST_F( openmp, policy_construction )
-{
- TestRangePolicyConstruction< Kokkos::OpenMP >();
- TestTeamPolicyConstruction< Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, range_tag )
-{
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 0 );
-
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_scan( 2 );
-
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 3 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 3 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 3 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 3 );
-
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
- TestRange< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 1000 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( openmp, compiler_macros )
-{
- ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::OpenMP >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( openmp, memory_pool )
-{
- bool val = TestMemoryPool::test_mempool< Kokkos::OpenMP >( 128, 128000000 );
- ASSERT_TRUE( val );
-
- TestMemoryPool::test_mempool2< Kokkos::OpenMP >( 64, 4, 1000000, 2000000 );
-
- TestMemoryPool::test_memory_exhaustion< Kokkos::OpenMP >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-
-TEST_F( openmp, task_fib )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestFib< Kokkos::OpenMP >::run( i, ( i + 1 ) * ( i + 1 ) * 10000 );
- }
-}
-
-TEST_F( openmp, task_depend )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestTaskDependence< Kokkos::OpenMP >::run( i );
- }
-}
-
-TEST_F( openmp, task_team )
-{
- TestTaskScheduler::TestTaskTeam< Kokkos::OpenMP >::run( 1000 );
- //TestTaskScheduler::TestTaskTeamValue< Kokkos::OpenMP >::run( 1000 ); // Put back after testing.
-}
-
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
-TEST_F( openmp, cxx11 )
-{
- if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::OpenMP >::value ) {
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 1 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 2 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 3 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::OpenMP >( 4 ) ) );
- }
-}
-#endif
-
-TEST_F( openmp, tile_layout )
-{
- TestTile::test< Kokkos::OpenMP, 1, 1 >( 1, 1 );
- TestTile::test< Kokkos::OpenMP, 1, 1 >( 2, 3 );
- TestTile::test< Kokkos::OpenMP, 1, 1 >( 9, 10 );
-
- TestTile::test< Kokkos::OpenMP, 2, 2 >( 1, 1 );
- TestTile::test< Kokkos::OpenMP, 2, 2 >( 2, 3 );
- TestTile::test< Kokkos::OpenMP, 2, 2 >( 4, 4 );
- TestTile::test< Kokkos::OpenMP, 2, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::OpenMP, 2, 4 >( 9, 9 );
- TestTile::test< Kokkos::OpenMP, 4, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::OpenMP, 4, 4 >( 1, 1 );
- TestTile::test< Kokkos::OpenMP, 4, 4 >( 4, 4 );
- TestTile::test< Kokkos::OpenMP, 4, 4 >( 9, 9 );
- TestTile::test< Kokkos::OpenMP, 4, 4 >( 9, 11 );
-
- TestTile::test< Kokkos::OpenMP, 8, 8 >( 1, 1 );
- TestTile::test< Kokkos::OpenMP, 8, 8 >( 4, 4 );
- TestTile::test< Kokkos::OpenMP, 8, 8 >( 9, 9 );
- TestTile::test< Kokkos::OpenMP, 8, 8 >( 9, 11 );
-}
-
-TEST_F( openmp, dispatch )
-{
- const int repeat = 100;
- for ( int i = 0; i < repeat; ++i ) {
- for ( int j = 0; j < repeat; ++j ) {
- Kokkos::parallel_for( Kokkos::RangePolicy< Kokkos::OpenMP >( 0, j )
- , KOKKOS_LAMBDA( int ) {} );
- }
- }
-}
-
-} // namespace Test
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicy.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicy.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a5a9d7e99b274766bfa3f02f5056438da2f2b274
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp
index 22c29308a6289361bfa0b62d47e579e4bb1e29c2..820e06361475f4ba0f4911d0e3c79c6020adf414 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Reductions.cpp
@@ -41,106 +41,7 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
-namespace Test {
-
-TEST_F( openmp, long_reduce )
-{
- TestReduce< long, Kokkos::OpenMP >( 0 );
- TestReduce< long, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, double_reduce )
-{
- TestReduce< double, Kokkos::OpenMP >( 0 );
- TestReduce< double, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, reducers )
-{
- TestReducers< int, Kokkos::OpenMP >::execute_integer();
- TestReducers< size_t, Kokkos::OpenMP >::execute_integer();
- TestReducers< double, Kokkos::OpenMP >::execute_float();
- TestReducers< Kokkos::complex<double>, Kokkos::OpenMP >::execute_basic();
-}
-
-TEST_F( openmp, long_reduce_dynamic )
-{
- TestReduceDynamic< long, Kokkos::OpenMP >( 0 );
- TestReduceDynamic< long, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, double_reduce_dynamic )
-{
- TestReduceDynamic< double, Kokkos::OpenMP >( 0 );
- TestReduceDynamic< double, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, long_reduce_dynamic_view )
-{
- TestReduceDynamicView< long, Kokkos::OpenMP >( 0 );
- TestReduceDynamicView< long, Kokkos::OpenMP >( 1000000 );
-}
-
-TEST_F( openmp, scan )
-{
- TestScan< Kokkos::OpenMP >::test_range( 1, 1000 );
- TestScan< Kokkos::OpenMP >( 0 );
- TestScan< Kokkos::OpenMP >( 100000 );
- TestScan< Kokkos::OpenMP >( 10000000 );
- Kokkos::OpenMP::fence();
-}
-
-#if 0
-TEST_F( openmp, scan_small )
-{
- typedef TestScan< Kokkos::OpenMP, Kokkos::Impl::OpenMPExecUseScanSmall > TestScanFunctor;
-
- for ( int i = 0; i < 1000; ++i ) {
- TestScanFunctor( 10 );
- TestScanFunctor( 10000 );
- }
- TestScanFunctor( 1000000 );
- TestScanFunctor( 10000000 );
-
- Kokkos::OpenMP::fence();
-}
-#endif
-
-TEST_F( openmp, team_scan )
-{
- TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 10 );
- TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
- TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 10000 );
- TestScanTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( openmp, team_long_reduce )
-{
- TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< long, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( openmp, team_double_reduce )
-{
- TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< double, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( openmp, reduction_deduction )
-{
- TestCXX11::test_reduction_deduction< Kokkos::OpenMP >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Scan.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Scan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d8427e284805e394676bd36a1d318d4c4fd4bd49
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestScan.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SharedAlloc.cpp
similarity index 91%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp
rename to lib/kokkos/core/unit_test/openmp/TestOpenMP_SharedAlloc.cpp
index e4e6894c5346b6283371903bc2e1bdea18c5f399..ee9ab45edfa8475c9282711b948d8d00d5c09ba1 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_c.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SharedAlloc.cpp
@@ -41,14 +41,15 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestSharedAlloc.hpp>
namespace Test {
-TEST_F( cuda, impl_view_mapping_c )
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
{
- test_view_mapping< Kokkos::CudaUVMSpace >();
- test_view_mapping_operator< Kokkos::CudaUVMSpace >();
+ test_shared_alloc< Kokkos::HostSpace, TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
index fefae073227a7086bb440152b76abf16dc9c00b2..bbb12c2ddb6e9ec26bead40359dd0885c1e88d82 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_a.cpp
@@ -41,63 +41,64 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::OpenMP >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::OpenMP >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::OpenMP >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
{
- TestViewSubview::test_1d_strided_assignment< Kokkos::OpenMP >();
+ TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
{
- TestViewSubview::test_left_0< Kokkos::OpenMP >();
+ TestViewSubview::test_left_0< TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
{
- TestViewSubview::test_left_1< Kokkos::OpenMP >();
+ TestViewSubview::test_left_1< TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
{
- TestViewSubview::test_left_2< Kokkos::OpenMP >();
+ TestViewSubview::test_left_2< TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
{
- TestViewSubview::test_left_3< Kokkos::OpenMP >();
+ TestViewSubview::test_left_3< TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
{
- TestViewSubview::test_right_0< Kokkos::OpenMP >();
+ TestViewSubview::test_right_0< TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
{
- TestViewSubview::test_right_1< Kokkos::OpenMP >();
+ TestViewSubview::test_right_1< TEST_EXECSPACE >();
}
-TEST_F( openmp, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
{
- TestViewSubview::test_right_3< Kokkos::OpenMP >();
+ TestViewSubview::test_right_3< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp
index 7de7ca91bdc082057bccc1b71ec8f482a16bc0f9..591129916d820b14181a6cbdb8bad0ae0247cc34 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_b.cpp
@@ -41,22 +41,23 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
{
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::OpenMP >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
-TEST_F( openmp, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
{
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::OpenMP >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp
index d727ec0ee592c57d357b8cfebfa83a9bcc06eb12..c8bf28e777b87e3ec8269d89fee2fd265f539c87 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c01.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
{
- TestViewSubview::test_1d_assign< Kokkos::OpenMP >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp
index df43f555d385037dafe3a29b9cec66ef2eb9b781..64bccc297da4974e95128979cf7d6c4e62d30c8d 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c02.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
{
- TestViewSubview::test_1d_assign< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp
index 38f241ebf7bdea50af2f8a0b06dd69b16175667c..668f583de7bde91a4ab3439beabee623cc264838 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c03.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
{
- TestViewSubview::test_1d_assign< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp
index 11a4ea8ac24bf457f9d4fbe97b5180536d1fac69..9cad90a10a1dc13b4ac77b996d73be98785335f3 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c04.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::OpenMP >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp
index a91baa34df3f0fc41db37909fdcdbeefc27a3158..a292fb85e21b95588e117563a3a173dc9e719008 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c05.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
TEST_F( openmp, view_subview_2d_from_3d_atomic )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp
index 20d4d9bd64462eaa9d90a5d776c7129a7a816312..37aa23406e525210a638d526322fd79ded1ea103 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c06.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp
index 528df1c0700d7582f427310d8f7610376f9166bb..33391fcfa2f6e23fcce11f2bc91c2e0c4e12ce2d 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c07.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::OpenMP >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp
index d9eea8dba91a7c03cdfd8460b2241438ffbbce1d..c9958e7bcb6a37bff6eb02e87332fc9f5a5d1034 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c08.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp
index f909dc33c067ca4ff6c3badeddf92c6bb12a2bd6..e482c6e87ebb589c75d56414621e4ceb09b71015 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c09.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp
index 59996d5e33b594a23c7e368354208c68707339e9..348eb2a795595c2ecf119187c15d57e75cafd788 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c10.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::OpenMP >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp
index 3f9c215d9b10dbbeb3aada555515ab27c1e38adb..1341d65e6f7220e92fd216095deebdb422bbaad0 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c11.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp
index d3a73483a0bc11c4d60eb4d6d658c00fde838566..da38096bcaaa17aaefcacdcb80d227c64f6dc911 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_SubView_c12.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( openmp, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::OpenMP, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Task.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Task.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..90692648c11a2d29db440699cb95ab4fb4c2f87b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Task.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmp/TestOpenMP_Category.hpp>
+#include<TestTaskScheduler.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp
index 216789e8bf6ebcd1d2deab1e567317376c611e0b..a937ea41ab0d711aa83e3772f2389b466fef962d 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Team.cpp
@@ -41,87 +41,35 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestTeam.hpp>
namespace Test {
-TEST_F( openmp, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
{
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
}
-TEST_F( openmp, team_shared_request )
-{
- TestSharedTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
- TestSharedTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-TEST_F( openmp, team_scratch_request )
+TEST_F( TEST_CATEGORY, team_reduce )
{
- TestScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
- TestScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
}
-
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( openmp, team_lambda_shared_request )
-{
- TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
- TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
}
-#endif
-TEST_F( openmp, shmem_size )
-{
- TestShmemSize< Kokkos::OpenMP >();
-}
+#include <TestTeamVector.hpp>
-TEST_F( openmp, multi_level_scratch )
-{
- TestMultiLevelScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Static> >();
- TestMultiLevelScratchTeam< Kokkos::OpenMP, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-
-TEST_F( openmp, team_vector )
-{
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 0 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 1 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 2 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 3 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 4 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 5 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 6 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 7 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 8 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 9 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::OpenMP >( 10 ) ) );
-}
-
-#ifdef KOKKOS_COMPILER_GNU
-#if ( KOKKOS_COMPILER_GNU == 472 )
-#define SKIP_TEST
-#endif
-#endif
-
-#ifndef SKIP_TEST
-TEST_F( openmp, triple_nested_parallelism )
-{
- TestTripleNestedReduce< double, Kokkos::OpenMP >( 8192, 2048, 32, 32 );
- TestTripleNestedReduce< double, Kokkos::OpenMP >( 8192, 2048, 32, 16 );
- TestTripleNestedReduce< double, Kokkos::OpenMP >( 8192, 2048, 16, 16 );
-}
-#endif
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamReductionScan.cpp
similarity index 55%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp
rename to lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamReductionScan.cpp
index 82a3dd83e88c3b047525771a5dd9deca32d6d891..3e4183be8b0acce0d37cc1cf5d20e8271fbc7359 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_d.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamReductionScan.cpp
@@ -41,76 +41,41 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestTeam.hpp>
namespace Test {
-TEST_F( cuda, view_nested_view )
-{
- ::Test::view_nested_view< Kokkos::Cuda >();
-}
-TEST_F( cuda, view_remap )
+TEST_F( TEST_CATEGORY, team_scan )
{
- enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
- typedef Kokkos::View< double*[N1][N2][N3],
- Kokkos::LayoutRight,
- Kokkos::CudaUVMSpace > output_type;
-
- typedef Kokkos::View< int**[N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::CudaUVMSpace > input_type;
-
- typedef Kokkos::View< int*[N0][N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::CudaUVMSpace > diff_type;
-
- output_type output( "output", N0 );
- input_type input ( "input", N0, N1 );
- diff_type diff ( "diff", N0 );
-
- Kokkos::fence();
-
- int value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- input( i0, i1, i2, i3 ) = ++value;
- }
-
- Kokkos::fence();
-
- // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
- Kokkos::deep_copy( output, input );
-
- Kokkos::fence();
-
- value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- ++value;
- ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
- }
-
- Kokkos::fence();
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
}
-TEST_F( cuda, view_aggregate )
+TEST_F( TEST_CATEGORY, team_long_reduce )
{
- TestViewAggregate< Kokkos::Cuda >();
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
}
-TEST_F( cuda, template_meta_functions )
+TEST_F( TEST_CATEGORY, team_double_reduce )
{
- TestTemplateMetaFunctions< int, Kokkos::Cuda >();
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
}
} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b9bf7ac439a0b6ada5e01459360fa0f91b17e5c0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_TeamScratch.cpp
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+ TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp
index c802fb79caf081b103c6e65bf54d8e20fe3b7193..d53bc77684e42f01932129333c1bf5c342622c21 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_b.cpp
@@ -41,84 +41,5 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
-
-namespace Test {
-
-TEST_F( openmp, impl_shared_alloc )
-{
- test_shared_alloc< Kokkos::HostSpace, Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, impl_view_mapping_b )
-{
- test_view_mapping_subview< Kokkos::OpenMP >();
- TestViewMappingAtomic< Kokkos::OpenMP >::run();
-}
-
-TEST_F( openmp, view_api )
-{
- TestViewAPI< double, Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, view_nested_view )
-{
- ::Test::view_nested_view< Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, view_remap )
-{
- enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
- typedef Kokkos::View< double*[N1][N2][N3],
- Kokkos::LayoutRight,
- Kokkos::OpenMP > output_type;
-
- typedef Kokkos::View< int**[N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::OpenMP > input_type;
-
- typedef Kokkos::View< int*[N0][N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::OpenMP > diff_type;
-
- output_type output( "output", N0 );
- input_type input ( "input", N0, N1 );
- diff_type diff ( "diff", N0 );
-
- int value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- input( i0, i1, i2, i3 ) = ++value;
- }
-
- // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
- Kokkos::deep_copy( output, input );
-
- value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- ++value;
- ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
- }
-}
-
-TEST_F( openmp, view_aggregate )
-{
- TestViewAggregate< Kokkos::OpenMP >();
-}
-
-TEST_F( openmp, template_meta_functions )
-{
- TestTemplateMetaFunctions< int, Kokkos::OpenMP >();
-}
-
-} // namespace Test
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewAPI.hpp>
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..f6e7ed97982b38f46f236b9d59d1b778d50405a2
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..793c4620c138f601c5c2c5822546d0a7093408ac
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_subview.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..09a28d95a179a3ab74d78d7527c685f2524a1c40
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewOfClass.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewOfClass.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4daad9eddccb5943e90f2f99cdece484d3694d96
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmp/TestOpenMP_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda.hpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget.hpp
similarity index 60%
rename from lib/kokkos/core/unit_test/cuda/TestCuda.hpp
rename to lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget.hpp
index 768b0392048184a4e26c320f16329c07bb8caba5..9a5f4afad003cf30af0170fc37c2de603d52f59f 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda.hpp
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget.hpp
@@ -41,62 +41,70 @@
//@HEADER
*/
-#ifndef KOKKOS_TEST_CUDA_HPP
-#define KOKKOS_TEST_CUDA_HPP
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
#include <gtest/gtest.h>
#include <Kokkos_Macros.hpp>
+
+#ifdef KOKKOS_LAMBDA
+#undef KOKKOS_LAMBDA
+#endif
+#define KOKKOS_LAMBDA [=]
+
#include <Kokkos_Core.hpp>
#include <TestTile.hpp>
-#include <TestSharedAlloc.hpp>
-#include <TestViewMapping.hpp>
-#include <TestViewAPI.hpp>
-#include <TestViewOfClass.hpp>
-#include <TestViewSubview.hpp>
-#include <TestViewSpaceAssign.hpp>
-#include <TestAtomic.hpp>
-#include <TestAtomicOperations.hpp>
-#include <TestAtomicViews.hpp>
+//#include <TestSharedAlloc.hpp>
+//#include <TestViewAPI.hpp>
+//#include <TestViewOfClass.hpp>
+//#include <TestViewSubview.hpp>
+//#include <TestAtomic.hpp>
+//#include <TestAtomicOperations.hpp>
+//#include <TestAtomicViews.hpp>
#include <TestRange.hpp>
#include <TestTeam.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestTaskScheduler.hpp>
-#include <TestMemoryPool.hpp>
-#include <TestCXX11.hpp>
-#include <TestCXX11Deduction.hpp>
+//#include <TestReduce.hpp>
+//#include <TestScan.hpp>
+//#include <TestAggregate.hpp>
+//#include <TestCompilerMacros.hpp>
+
+//TODO enable task scheduler tests for openmptarget
+//#include <TestTaskScheduler.hpp>
+
+//#include <TestMemoryPool.hpp>
+//#include <TestCXX11.hpp>
+//#include <TestCXX11Deduction.hpp>
#include <TestTeamVector.hpp>
-#include <TestTemplateMetaFunctions.hpp>
-#include <TestPolicyConstruction.hpp>
-#include <TestMDRange.hpp>
+//#include <TestTemplateMetaFunctions.hpp>
+//#include <TestPolicyConstruction.hpp>
+//#include <TestMDRange.hpp>
namespace Test {
-// For some reason I can only have the definition of SetUp and TearDown in one cpp file ...
-class cuda : public ::testing::Test {
+class openmptarget : public ::testing::Test {
protected:
- static void SetUpTestCase();
- static void TearDownTestCase();
-};
+ static void SetUpTestCase()
+ {
+ const unsigned numa_count = Kokkos::hwloc::get_available_numa_count();
+ const unsigned cores_per_numa = Kokkos::hwloc::get_available_cores_per_numa();
+ const unsigned openmptarget_per_core = Kokkos::hwloc::get_available_openmptarget_per_core();
-#ifdef TEST_CUDA_INSTANTIATE_SETUP_TEARDOWN
-void cuda::SetUpTestCase()
-{
- Kokkos::print_configuration( std::cout );
- Kokkos::HostSpace::execution_space::initialize();
- Kokkos::Cuda::initialize( Kokkos::Cuda::SelectDevice( 0 ) );
-}
-
-void cuda::TearDownTestCase()
-{
- Kokkos::Cuda::finalize();
- Kokkos::HostSpace::execution_space::finalize();
-}
-#endif
+ unsigned openmptarget_count = 0;
+
+ openmptarget_count = std::max( 1u, numa_count )
+ * std::max( 2u, cores_per_numa * openmptarget_per_core );
+
+ Kokkos::OpenMPTarget::initialize( openmptarget_count );
+ Kokkos::print_configuration( std::cout, true /* detailed */ );
+ }
+
+ static void TearDownTestCase()
+ {
+ Kokkos::OpenMPTarget::finalize();
+ }
+};
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..df9d6b55304ed754d9f603978124ad64f5a82c10
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicOperations.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicViews.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicViews.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..8dd7385e432d4d00634aadc5a8fe6346fc4ad5ba
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Atomics.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Atomics.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..7d2d721d4411c6f28b9643a9575fa952fb3f1fa9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Atomics.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestAtomic.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Category.hpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Category.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..e3ac705faf1e9ca37e3628dfd42559a4378e5a30
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class openmptarget : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
+
+ static void TearDownTestCase() {
+ }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY openmptarget
+#define TEST_EXECSPACE Kokkos::Experimental::OpenMPTarget
+
+#endif
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Complex.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Complex.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d2a5d233ef970e86a9e8fbabe5523eaed148b9c3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestComplex.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Init.cpp
similarity index 90%
rename from lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp
rename to lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Init.cpp
index 2192159b8439a2b4fdd0fcc38b3be4d382973821..ff153b6c4709fd0c65a30e90bfe4aa78833ce7ae 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_a.cpp
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Init.cpp
@@ -1,3 +1,4 @@
+
/*
//@HEADER
// ************************************************************************
@@ -41,14 +42,9 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
-
-namespace Test {
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
-TEST_F( serial, impl_view_mapping_a )
-{
- test_view_mapping< Kokkos::Serial >();
- test_view_mapping_operator< Kokkos::Serial >();
-}
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_MDRange.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_MDRange.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..ef67dfe1c53b2c037190d5e754885c9eda3e726b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_MDRange.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestMDRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Other.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Other.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d53c1d01c9a783d60b53b25371e2e1668072448a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Other.cpp
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicy.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicy.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..8f9ade4e83fbcba61ddedfd20230195af66c8df9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b9758300bc5f1e2144d116570089115d0a27f957
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Reductions.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Scan.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Scan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9f6c0a57f1bd7d2de7380e1b705b428729c1617b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<openmptarget/TestOpenMPTarget_Category.hpp>
+#include<TestScan.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4e08046aa9853f58c5b40b3aec7aa372a0b08981
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+ test_shared_alloc< Kokkos::Experimental::OpenMPTargetSpace, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4aafb9a408c7c6d45acbc2d8a3d4a8ea39e346a7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_a.cpp
@@ -0,0 +1,104 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
+{
+ TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
+{
+ TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
+{
+ TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
+{
+ TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
+{
+ TestViewSubview::test_left_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
+{
+ TestViewSubview::test_left_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
+{
+ TestViewSubview::test_left_2< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
+{
+ TestViewSubview::test_left_3< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
+{
+ TestViewSubview::test_right_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
+{
+ TestViewSubview::test_right_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
+{
+ TestViewSubview::test_right_3< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_b.cpp
similarity index 71%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp
rename to lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_b.cpp
index 27450fa6ff827dbbe6970331eca68589a423c406..d9bc921cc3635377af0ba8f8e6b1c65e91a06eef 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_e.cpp
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_b.cpp
@@ -41,25 +41,23 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, impl_shared_alloc )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
{
- test_shared_alloc< Kokkos::CudaSpace, Kokkos::HostSpace::execution_space >();
- test_shared_alloc< Kokkos::CudaUVMSpace, Kokkos::HostSpace::execution_space >();
- test_shared_alloc< Kokkos::CudaHostPinnedSpace, Kokkos::HostSpace::execution_space >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
-TEST_F( cuda, impl_view_mapping_b )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
{
- test_view_mapping_subview< Kokkos::CudaSpace >();
- test_view_mapping_subview< Kokkos::CudaUVMSpace >();
- test_view_mapping_subview< Kokkos::CudaHostPinnedSpace >();
- TestViewMappingAtomic< Kokkos::CudaSpace >::run();
- TestViewMappingAtomic< Kokkos::CudaUVMSpace >::run();
- TestViewMappingAtomic< Kokkos::CudaHostPinnedSpace >::run();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..009554ea2a452f7bb37502d469f016ea17534a87
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c01.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
+{
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9993ec888e34dc20218a416bb9fa2ee662784c49
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c02.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
+{
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..dfa1aac6ba09fa770c5414eb12beb8b1b1b07e40
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c03.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
+{
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9f2bafb72a6504087f1b3379cc7afe9821716397
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c04.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
+{
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..ca6b613f9f8433aec45d4e461ee32d044a44c33f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c05.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( openmptarget, view_subview_2d_from_3d_atomic )
+{
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c4e3b1f6cf8453ba8426eaae57171000cce495bc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c06.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
+{
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp
similarity index 90%
rename from lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp
rename to lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp
index b46b1e5f8173bd724c0333de776366704c23f152..d1cd0a7336dba68cb041e3d3d1fa1507e782e597 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_ViewAPI_s.cpp
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c07.cpp
@@ -41,14 +41,14 @@
//@HEADER
*/
-#include <cuda/TestCuda.hpp>
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( cuda, view_space_assign )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
{
- view_space_assign< Kokkos::HostSpace, Kokkos::CudaHostPinnedSpace >();
- view_space_assign< Kokkos::CudaSpace, Kokkos::CudaUVMSpace >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..15bc73c1de26793e465179fb8da9657bdb7f1f30
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c08.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
+{
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..447437528a2447c647538e9319e156eb42b02aed
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c09.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
+{
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..60c94db90dcb12bb6ebb87cc80cd1743c8c16026
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c10.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
+{
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4b486c72ec1e9be72446b45a1f7bd8a25b5ff7a6
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c11.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
+{
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..32cf5a0e16636c87b0c045b7ff1bbd124c4e2007
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_SubView_c12.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewSubview.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
+{
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..e3c91b286a3e3ca02301b64164ead8bb56282973
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_Team.cpp
@@ -0,0 +1,75 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_for )
+{
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
+
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
+
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
+}
+
+
+TEST_F( TEST_CATEGORY, team_reduce )
+{
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
+}
+}
+
+#include <TestTeamVector.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamReductionScan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..b6d6c0237cd83102c0a11f11e89f799e76a8704d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamReductionScan.cpp
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9442782749740d06378dc59dee639331f9b33295
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_TeamScratch.cpp
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+ TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewAPI_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..3e5151b681e26641f6bfdc972f7d8e8596bf2c94
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewAPI_b.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewAPI.hpp>
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..8e32fa10eecc8d2d901565bf6f020f53fb920349
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..cd629d7083de0b146c9a83c4b7801cdcc17d8115
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9a3457bcffa9346259d129bb7cf0618af7b5c48a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewOfClass.cpp b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewOfClass.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d0a38c873c8b05a1e78ec715e4da949633c511f8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmptarget/TestOpenMPTarget_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <openmptarget/TestOpenMPTarget_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..eb2a4de4c7f9a07c312cb3731dd9568c9b6fbf04
--- /dev/null
+++ b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class qthreads : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
+
+ static void TearDownTestCase() {
+ }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY qthreads
+#define TEST_EXECSPACE Kokkos::Qthreads
+
+#endif
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..799b8454f8d8922bd5a509ed819d3f3adda57c26
--- /dev/null
+++ b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Complex.cpp
@@ -0,0 +1,3 @@
+#include<qthreads/TestQthreads_Category.hpp>
+#include<TestComplex.hpp>
+
diff --git a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp
index 0faec84056997dd0d1236ff8c00f2218b2549cf9..4e53fecf441a901271484d76540a85f9563d1914 100644
--- a/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp
+++ b/lib/kokkos/core/unit_test/qthreads/TestQthreads_Other.cpp
@@ -111,12 +111,7 @@ TEST_F( qthreads, compiler_macros )
TEST_F( qthreads, memory_pool )
{
#if 0
- bool val = TestMemoryPool::test_mempool< Kokkos::Qthreads >( 128, 128000000 );
- ASSERT_TRUE( val );
- TestMemoryPool::test_mempool2< Kokkos::Qthreads >( 64, 4, 1000000, 2000000 );
-
- TestMemoryPool::test_memory_exhaustion< Kokkos::Qthreads >();
#endif
}
@@ -127,7 +122,8 @@ TEST_F( qthreads, memory_pool )
TEST_F( qthreads, task_fib )
{
#if 0
- for ( int i = 0; i < 25; ++i ) {
+ const int N = 24 ; // 25 triggers tbd bug on Cuda/Pascal
+ for ( int i = 0; i < N; ++i ) {
TestTaskScheduler::TestFib< Kokkos::Qthreads >::run( i, ( i + 1 ) * ( i + 1 ) * 10000 );
}
#endif
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c6cc6a8b45df309a17c390d675953a21dccc6924
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicOperations.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_AtomicViews.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicViews.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9bcb8f2655e386b21155a68af144f460510b4f83
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp
index 81ba532a3d45322ca561498585763d413256be3c..ed338875d065373b25a03b7f8aa5057b9bfedd34 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Atomics.cpp
@@ -41,164 +41,6 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestAtomic.hpp>
-namespace Test {
-
-TEST_F( serial, atomics )
-{
- const int loop_count = 1e6;
-
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Serial >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Serial >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Serial >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Serial >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Serial >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Serial >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Serial >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Serial >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Serial >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Serial >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Serial >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Serial >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Serial >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Serial >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Serial >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Serial >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Serial >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Serial >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Serial >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Serial >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Serial >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Serial >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Serial >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Serial >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Serial >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Serial >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Serial >( 100, 3 ) ) );
-}
-
-TEST_F( serial, atomic_operations )
-{
- const int start = 1; // Avoid zero for division.
- const int end = 11;
-
- for ( int i = start; i < end; ++i )
- {
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Serial >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Serial >( start, end - i, 4 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Serial >( start, end - i, 4 ) ) );
- }
-}
-
-
-TEST_F( serial, atomic_views_integral )
-{
- const long length = 1000000;
-
- {
- // Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Serial >( length, 8 ) ) );
- }
-}
-
-TEST_F( serial, atomic_views_nonintegral )
-{
- const long length = 1000000;
-
- {
- // Non-Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Serial >( length, 4 ) ) );
- }
-}
-
-TEST_F( serial, atomic_view_api )
-{
- TestAtomicViews::TestAtomicViewAPI< int, Kokkos::Serial >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Category.hpp b/lib/kokkos/core/unit_test/serial/TestSerial_Category.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..025437f15b81ea27c9e092200369d1a018e16b42
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class serial : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
+
+ static void TearDownTestCase() {
+ }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY serial
+#define TEST_EXECSPACE Kokkos::Serial
+
+#endif
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Complex.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Complex.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..01b1fcd521bbc40711cab98c3cb8016be49f874f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestComplex.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Init.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Init.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..752e61b6d96adfb2d2e444bd7ea1c62189344dbf
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Init.cpp
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_MDRange.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_MDRange.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..5dcdac84709751a22d32adb7a48979bac902d02f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_MDRange.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestMDRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
index b40ed3f4afc5b4176f02c2ad7d16a5ce19f2614b..a6a76a03bd3b82c714f916f76ba5e48758ce540c 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
@@ -1,3 +1,4 @@
+
/*
//@HEADER
// ************************************************************************
@@ -41,132 +42,9 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
-
-namespace Test {
-
-TEST_F( serial , mdrange_for )
-{
- TestMDRange_2D< Kokkos::Serial >::test_for2( 100, 100 );
- TestMDRange_3D< Kokkos::Serial >::test_for3( 100, 10, 100 );
- TestMDRange_4D< Kokkos::Serial >::test_for4( 100, 10, 10, 10 );
- TestMDRange_5D< Kokkos::Serial >::test_for5( 100, 10, 10, 10, 5 );
- TestMDRange_6D< Kokkos::Serial >::test_for6( 10, 10, 10, 10, 5, 5 );
-}
-
-TEST_F( serial , mdrange_reduce )
-{
- TestMDRange_2D< Kokkos::Serial >::test_reduce2( 100, 100 );
- TestMDRange_3D< Kokkos::Serial >::test_reduce3( 100, 10, 100 );
-}
-
-TEST_F( serial, policy_construction )
-{
- TestRangePolicyConstruction< Kokkos::Serial >();
- TestTeamPolicyConstruction< Kokkos::Serial >();
-}
-
-TEST_F( serial, range_tag )
-{
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
-
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
- TestRange< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 1000 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( serial, compiler_macros )
-{
- ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::Serial >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( serial, memory_pool )
-{
- bool val = TestMemoryPool::test_mempool< Kokkos::Serial >( 128, 128000000 );
- ASSERT_TRUE( val );
-
- TestMemoryPool::test_mempool2< Kokkos::Serial >( 64, 4, 1000000, 2000000 );
-
- TestMemoryPool::test_memory_exhaustion< Kokkos::Serial >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-
-TEST_F( serial, task_fib )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestFib< Kokkos::Serial >::run( i );
- }
-}
-
-TEST_F( serial, task_depend )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestTaskDependence< Kokkos::Serial >::run( i );
- }
-}
-
-TEST_F( serial, task_team )
-{
- TestTaskScheduler::TestTaskTeam< Kokkos::Serial >::run( 1000 );
- //TestTaskScheduler::TestTaskTeamValue< Kokkos::Serial >::run( 1000 ); // Put back after testing.
-}
-
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
-TEST_F( serial, cxx11 )
-{
- if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Serial >::value ) {
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 1 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 2 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 3 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Serial >( 4 ) ) );
- }
-}
-#endif
-
-TEST_F( serial, tile_layout )
-{
- TestTile::test< Kokkos::Serial, 1, 1 >( 1, 1 );
- TestTile::test< Kokkos::Serial, 1, 1 >( 2, 3 );
- TestTile::test< Kokkos::Serial, 1, 1 >( 9, 10 );
-
- TestTile::test< Kokkos::Serial, 2, 2 >( 1, 1 );
- TestTile::test< Kokkos::Serial, 2, 2 >( 2, 3 );
- TestTile::test< Kokkos::Serial, 2, 2 >( 4, 4 );
- TestTile::test< Kokkos::Serial, 2, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::Serial, 2, 4 >( 9, 9 );
- TestTile::test< Kokkos::Serial, 4, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::Serial, 4, 4 >( 1, 1 );
- TestTile::test< Kokkos::Serial, 4, 4 >( 4, 4 );
- TestTile::test< Kokkos::Serial, 4, 4 >( 9, 9 );
- TestTile::test< Kokkos::Serial, 4, 4 >( 9, 11 );
-
- TestTile::test< Kokkos::Serial, 8, 8 >( 1, 1 );
- TestTile::test< Kokkos::Serial, 8, 8 >( 4, 4 );
- TestTile::test< Kokkos::Serial, 8, 8 >( 9, 9 );
- TestTile::test< Kokkos::Serial, 8, 8 >( 9, 11 );
-}
-
-} // namespace Test
+#include<serial/TestSerial_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicy.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicy.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..ed9242925f00cafc1663e1fdd59ba7fddb41f2a7
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp
index 8a3d518cfbea93b97d9a885ac061a79494676362..db41a19ee6a7df5f081dc70797c95b1cbed795b8 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Reductions.cpp
@@ -41,89 +41,7 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
-namespace Test {
-
-TEST_F( serial, long_reduce )
-{
- TestReduce< long, Kokkos::Serial >( 0 );
- TestReduce< long, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, double_reduce )
-{
- TestReduce< double, Kokkos::Serial >( 0 );
- TestReduce< double, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, reducers )
-{
- TestReducers< int, Kokkos::Serial >::execute_integer();
- TestReducers< size_t, Kokkos::Serial >::execute_integer();
- TestReducers< double, Kokkos::Serial >::execute_float();
- TestReducers< Kokkos::complex<double >, Kokkos::Serial>::execute_basic();
-}
-
-TEST_F( serial, long_reduce_dynamic )
-{
- TestReduceDynamic< long, Kokkos::Serial >( 0 );
- TestReduceDynamic< long, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, double_reduce_dynamic )
-{
- TestReduceDynamic< double, Kokkos::Serial >( 0 );
- TestReduceDynamic< double, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, long_reduce_dynamic_view )
-{
- TestReduceDynamicView< long, Kokkos::Serial >( 0 );
- TestReduceDynamicView< long, Kokkos::Serial >( 1000000 );
-}
-
-TEST_F( serial, scan )
-{
- TestScan< Kokkos::Serial >::test_range( 1, 1000 );
- TestScan< Kokkos::Serial >( 0 );
- TestScan< Kokkos::Serial >( 10 );
- TestScan< Kokkos::Serial >( 10000 );
-}
-
-TEST_F( serial, team_scan )
-{
- TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 10 );
- TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
- TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 10000 );
- TestScanTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( serial, team_long_reduce )
-{
- TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< long, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( serial, team_double_reduce )
-{
- TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< double, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( serial, reduction_deduction )
-{
- TestCXX11::test_reduction_deduction< Kokkos::Serial >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Scan.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Scan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a368a80894dc400358c95dfe6c6fd236ffb5a8ed
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestScan.hpp>
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SharedAlloc.cpp
similarity index 91%
rename from lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp
rename to lib/kokkos/core/unit_test/serial/TestSerial_SharedAlloc.cpp
index aead381a11e5b5a88763d9622deac55c3ceaf631..1b9786191fd442a3c42aa97e2dd75d3981d28fca 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_a.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SharedAlloc.cpp
@@ -41,14 +41,15 @@
//@HEADER
*/
-#include <openmp/TestOpenMP.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestSharedAlloc.hpp>
namespace Test {
-TEST_F( openmp, impl_view_mapping_a )
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
{
- test_view_mapping< Kokkos::OpenMP >();
- test_view_mapping_operator< Kokkos::OpenMP >();
+ test_shared_alloc< Kokkos::HostSpace, TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
index 3dc3e2019d9fd3927f422c689bfbd65fc45a997b..3fffcc74149e9e3bd2e6d93c38f42a561682989a 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_a.cpp
@@ -41,63 +41,64 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::Serial >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::Serial >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::Serial >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
{
- TestViewSubview::test_1d_strided_assignment< Kokkos::Serial >();
+ TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
{
- TestViewSubview::test_left_0< Kokkos::Serial >();
+ TestViewSubview::test_left_0< TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
{
- TestViewSubview::test_left_1< Kokkos::Serial >();
+ TestViewSubview::test_left_1< TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
{
- TestViewSubview::test_left_2< Kokkos::Serial >();
+ TestViewSubview::test_left_2< TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
{
- TestViewSubview::test_left_3< Kokkos::Serial >();
+ TestViewSubview::test_left_3< TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
{
- TestViewSubview::test_right_0< Kokkos::Serial >();
+ TestViewSubview::test_right_0< TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
{
- TestViewSubview::test_right_1< Kokkos::Serial >();
+ TestViewSubview::test_right_1< TEST_EXECSPACE >();
}
-TEST_F( serial, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
{
- TestViewSubview::test_right_3< Kokkos::Serial >();
+ TestViewSubview::test_right_3< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp
index 536c3bf1979a5b3b9bc33cd8768a86ca3367a8c7..d49a2ba9c5c938b5b7253105cb6db7ed55194061 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_b.cpp
@@ -41,22 +41,23 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
{
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Serial >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
-TEST_F( serial, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
{
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Serial >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp
index 579a12bf782a34c4739c9e4a30685878dc55900e..173fb7f68c193a7815fcd91a887ceeffd63ca29b 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c01.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
{
- TestViewSubview::test_1d_assign< Kokkos::Serial >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp
index ff009fef27715a8b366e848267eaa4c6c10bc2d7..88594c70d3ffc9c6c13cf3d8314f0af195320513 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c02.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
{
- TestViewSubview::test_1d_assign< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp
index a20478433cd2b87f0e07a0e793143c4f6f2ddf40..5c754ecdeea10c1710fd5dcabbf370ba6027e70e 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c03.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
{
- TestViewSubview::test_1d_assign< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp
index a34b26d9f79317b90dd0bfaf06385ad638d4757f..6b5ab72d9095f1c6f3e77c0b417f3316d4e67c0d 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c04.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::Serial >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp
index 6d1882cf04e3d384773d384215cd0244ebd8cfcd..27cb44dcc773cf77efdfe707b7f0c3823e8edad1 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c05.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
TEST_F( serial, view_subview_2d_from_3d_atomic )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp
index 12fb883b63e12812c947facc4b070c0577d09783..ce15de135c96279394d609afe8653810491736dc 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c06.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp
index 8aae20c0239d5a6272879887c7626f0e1a0e2f2a..68694038e5377411d5d43a0ad294363a14e769bd 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c07.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::Serial >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp
index e75db8d52dc1250b582d62c7e51b6bda8ce00b9b..5cdfd892ce8dcc70869e619648eff264ea70befb 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c08.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp
index b9cea2ce89c6f2bb311299ee6463ac34185245d8..4d08803fc229bf78d6b519b6bb084cf03783f074 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c09.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp
index e5dbcead376ebdcb37a4bb79dfdfe1916b3e2d0d..938d1e1dccee7188e4a912a9b049ceb87a789d84 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c10.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::Serial >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp
index 3005030f934551a0f8ea5d6be7772cfefa605a98..6166d3a684c022fc364d67469685d0e54c2e0e30 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c11.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp
index fee8cb7af2a20cdebafa9270932cda2457363602..6bdb0e943bffd5fa87bd3aae7b7839ac1feb7404 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_SubView_c12.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( serial, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::Serial, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Task.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Task.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a943334cd53493775afabc50f67389e86e1d4743
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Task.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<serial/TestSerial_Category.hpp>
+#include<TestTaskScheduler.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp
index f13b2ce1b4bd20e92509fc9dc1801352ff3bb289..fc0520721038999fef9f3b5026c5d936e7915038 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Team.cpp
@@ -41,82 +41,35 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
+#include <serial/TestSerial_Category.hpp>
+#include <TestTeam.hpp>
namespace Test {
-TEST_F( serial, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
{
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
-}
-
-TEST_F( serial, team_shared_request )
-{
- TestSharedTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
- TestSharedTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-
-TEST_F( serial, team_scratch_request )
-{
- TestScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
- TestScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( serial, team_lambda_shared_request )
-{
- TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
- TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
}
-#endif
-TEST_F( serial, shmem_size )
-{
- TestShmemSize< Kokkos::Serial >();
-}
-TEST_F( serial, multi_level_scratch )
+TEST_F( TEST_CATEGORY, team_reduce )
{
- TestMultiLevelScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Static> >();
- TestMultiLevelScratchTeam< Kokkos::Serial, Kokkos::Schedule<Kokkos::Dynamic> >();
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
}
-
-TEST_F( serial, team_vector )
-{
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 0 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 1 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 2 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 3 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 4 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 5 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 6 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 7 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 8 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 9 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Serial >( 10 ) ) );
}
-#ifdef KOKKOS_COMPILER_GNU
-#if ( KOKKOS_COMPILER_GNU == 472 )
-#define SKIP_TEST
-#endif
-#endif
+#include <TestTeamVector.hpp>
-#ifndef SKIP_TEST
-TEST_F( serial, triple_nested_parallelism )
-{
- TestTripleNestedReduce< double, Kokkos::Serial >( 8192, 2048, 32, 32 );
- TestTripleNestedReduce< double, Kokkos::Serial >( 8192, 2048, 32, 16 );
- TestTripleNestedReduce< double, Kokkos::Serial >( 8192, 2048, 16, 16 );
-}
-#endif
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_TeamReductionScan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..5076b380bda5145493f9d090bbaabf2a3502a779
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_TeamReductionScan.cpp
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..8fa823920102dfb241b37da5e6b65a8df64e5b97
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_TeamScratch.cpp
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+ TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp
index 8c48ad2ceda81ca46913e3d3206fac96e492950a..6f657d1da8188df2cf75fcabdf13fd67c79f035a 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_b.cpp
@@ -41,84 +41,5 @@
//@HEADER
*/
-#include <serial/TestSerial.hpp>
-
-namespace Test {
-
-TEST_F( serial, impl_shared_alloc )
-{
- test_shared_alloc< Kokkos::HostSpace, Kokkos::Serial >();
-}
-
-TEST_F( serial, impl_view_mapping_b )
-{
- test_view_mapping_subview< Kokkos::Serial >();
- TestViewMappingAtomic< Kokkos::Serial >::run();
-}
-
-TEST_F( serial, view_api )
-{
- TestViewAPI< double, Kokkos::Serial >();
-}
-
-TEST_F( serial, view_nested_view )
-{
- ::Test::view_nested_view< Kokkos::Serial >();
-}
-
-TEST_F( serial, view_remap )
-{
- enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
- typedef Kokkos::View< double*[N1][N2][N3],
- Kokkos::LayoutRight,
- Kokkos::Serial > output_type;
-
- typedef Kokkos::View< int**[N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::Serial > input_type;
-
- typedef Kokkos::View< int*[N0][N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::Serial > diff_type;
-
- output_type output( "output", N0 );
- input_type input ( "input", N0, N1 );
- diff_type diff ( "diff", N0 );
-
- int value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- input( i0, i1, i2, i3 ) = ++value;
- }
-
- // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
- Kokkos::deep_copy( output, input );
-
- value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- ++value;
- ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
- }
-}
-
-TEST_F( serial, view_aggregate )
-{
- TestViewAggregate< Kokkos::Serial >();
-}
-
-TEST_F( serial, template_meta_functions )
-{
- TestTemplateMetaFunctions< int, Kokkos::Serial >();
-}
-
-} // namespace Test
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewAPI.hpp>
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..f5058d88fd801f41bce799a1af35973d439b5ec8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6d5af0c975317093b993c9924c53ff0956e43b00
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_subview.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..e9ae239942ca9db4f6eb4581ebca9f98d475b63b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewOfClass.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_ViewOfClass.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c5eeafaf3b5af4527dfdb7de061b35e4feba81b9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <serial/TestSerial_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads.hpp b/lib/kokkos/core/unit_test/threads/TestThreads.hpp
index 0afd6772fefff3e2efd7d490d35f985346163fd6..2b4c7c1518daf20a34c0ccab55944e093e8be11d 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads.hpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads.hpp
@@ -56,28 +56,30 @@
#include <Kokkos_Core.hpp>
#include <TestTile.hpp>
-#include <TestSharedAlloc.hpp>
-#include <TestViewMapping.hpp>
-#include <TestViewAPI.hpp>
-#include <TestViewOfClass.hpp>
-#include <TestViewSubview.hpp>
-#include <TestAtomic.hpp>
-#include <TestAtomicOperations.hpp>
-#include <TestAtomicViews.hpp>
+//#include <TestSharedAlloc.hpp>
+//#include <TestViewAPI.hpp>
+//#include <TestViewOfClass.hpp>
+//#include <TestViewSubview.hpp>
+//#include <TestAtomic.hpp>
+//#include <TestAtomicOperations.hpp>
+//#include <TestAtomicViews.hpp>
#include <TestRange.hpp>
#include <TestTeam.hpp>
-#include <TestReduce.hpp>
-#include <TestScan.hpp>
-#include <TestAggregate.hpp>
-#include <TestCompilerMacros.hpp>
-#include <TestTaskScheduler.hpp>
-#include <TestMemoryPool.hpp>
-#include <TestCXX11.hpp>
-#include <TestCXX11Deduction.hpp>
+//#include <TestReduce.hpp>
+//#include <TestScan.hpp>
+//#include <TestAggregate.hpp>
+//#include <TestCompilerMacros.hpp>
+
+//TODO enable task scheduler tests for threads
+//#include <TestTaskScheduler.hpp>
+
+//#include <TestMemoryPool.hpp>
+//#include <TestCXX11.hpp>
+//#include <TestCXX11Deduction.hpp>
#include <TestTeamVector.hpp>
-#include <TestTemplateMetaFunctions.hpp>
-#include <TestPolicyConstruction.hpp>
-#include <TestMDRange.hpp>
+//#include <TestTemplateMetaFunctions.hpp>
+//#include <TestPolicyConstruction.hpp>
+//#include <TestMDRange.hpp>
namespace Test {
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..aaa568717fb8db99d495c03ef3b18b9f825a21e5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicOperations.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestAtomicOperations.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_AtomicViews.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicViews.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..864ba89d7019a29e73d35f0adf572cfd853401ce
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestAtomicViews.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp
index d2a5ea5d6352acc79606082fd75c465b0b5b515e..c7fc35a2698758761e19aafafd3edee0d4315bcc 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Atomics.cpp
@@ -41,160 +41,6 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestAtomic.hpp>
-namespace Test {
-
-TEST_F( threads, atomics )
-{
- const int loop_count = 1e4;
-
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Threads >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Threads >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< int, Kokkos::Threads >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Threads >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Threads >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned int, Kokkos::Threads >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Threads >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Threads >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long int, Kokkos::Threads >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Threads >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Threads >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< unsigned long int, Kokkos::Threads >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Threads >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Threads >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< long long int, Kokkos::Threads >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Threads >( loop_count, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Threads >( loop_count, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< double, Kokkos::Threads >( loop_count, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Threads >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Threads >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< float, Kokkos::Threads >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Threads >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Threads >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< Kokkos::complex<double>, Kokkos::Threads >( 100, 3 ) ) );
-
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Threads >( 100, 1 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Threads >( 100, 2 ) ) );
- ASSERT_TRUE( ( TestAtomic::Loop< TestAtomic::SuperScalar<4>, Kokkos::Threads >( 100, 3 ) ) );
-}
-
-TEST_F( threads, atomic_operations )
-{
- const int start = 1; // Avoid zero for division.
- const int end = 11;
- for ( int i = start; i < end; ++i )
- {
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< unsigned long int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 8 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 9 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 11 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestIntegralType< long long int, Kokkos::Threads >( start, end - i, 12 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< double, Kokkos::Threads >( start, end - i, 4 ) ) );
-
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicOperations::AtomicOperationsTestNonIntegralType< float, Kokkos::Threads >( start, end - i, 4 ) ) );
- }
-}
-
-TEST_F( threads, atomic_views_integral )
-{
- const long length = 1000000;
- {
- // Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 4 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 5 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 6 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 7 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestIntegralType< long, Kokkos::Threads >( length, 8 ) ) );
- }
-}
-
-TEST_F( threads, atomic_views_nonintegral )
-{
- const long length = 1000000;
- {
- // Non-Integral Types.
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 1 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 2 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 3 ) ) );
- ASSERT_TRUE( ( TestAtomicViews::AtomicViewsTestNonIntegralType< double, Kokkos::Threads >( length, 4 ) ) );
- }
-}
-
-TEST_F( threads, atomic_view_api )
-{
- TestAtomicViews::TestAtomicViewAPI< int, Kokkos::Threads >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Category.hpp b/lib/kokkos/core/unit_test/threads/TestThreads_Category.hpp
new file mode 100644
index 0000000000000000000000000000000000000000..01a990b654f7199675a3507b85db4a5fa01624e3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include <gtest/gtest.h>
+
+namespace Test {
+
+class threads : public ::testing::Test {
+protected:
+ static void SetUpTestCase() {
+ }
+
+ static void TearDownTestCase() {
+ }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY threads
+#define TEST_EXECSPACE Kokkos::Threads
+
+#endif
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Complex.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Complex.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..e2cd66a33cbe08bb1f961ebf0c1e23ccd19ac8ef
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestComplex.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Init.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Init.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0abd6413280d0c7ecc6b1b1d58216726537fcb2e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Init.cpp
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestInit.hpp>
+#include<TestCompilerMacros.hpp>
+#include<TestPolicyConstruction.hpp>
+
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_MDRange.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_MDRange.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..46d7126093e56061e53b4a4530d0425fdcd5663d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_MDRange.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestMDRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
index 7d268c14547e4680c1ad57d8e66e2b1a4bfaf501..c11155c5c0c1d55dcc580faa12bcd3646d5d55db 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
@@ -1,3 +1,4 @@
+
/*
//@HEADER
// ************************************************************************
@@ -41,156 +42,9 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, init )
-{
- ;
-}
-
-TEST_F( threads , mdrange_for ) {
- TestMDRange_2D< Kokkos::Threads >::test_for2( 100, 100 );
- TestMDRange_3D< Kokkos::Threads >::test_for3( 100, 10, 100 );
- TestMDRange_4D< Kokkos::Threads >::test_for4( 100, 10, 10, 10 );
- TestMDRange_5D< Kokkos::Threads >::test_for5( 100, 10, 10, 10, 5 );
- TestMDRange_6D< Kokkos::Threads >::test_for6( 10, 10, 10, 10, 5, 5 );
-}
-
-TEST_F( threads , mdrange_reduce ) {
- TestMDRange_2D< Kokkos::Threads >::test_reduce2( 100, 100 );
- TestMDRange_3D< Kokkos::Threads >::test_reduce3( 100, 10, 100 );
-}
-
-TEST_F( threads, policy_construction )
-{
- TestRangePolicyConstruction< Kokkos::Threads >();
- TestTeamPolicyConstruction< Kokkos::Threads >();
-}
-
-TEST_F( threads, range_tag )
-{
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_scan( 0 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 0 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 0 );
-
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_scan( 2 );
-
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 3 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 3 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 3 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 3 );
-
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_scan( 1000 );
-
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1001 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1001 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_scan( 1001 );
- TestRange< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_dynamic_policy( 1000 );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( threads, compiler_macros )
-{
- ASSERT_TRUE( ( TestCompilerMacros::Test< Kokkos::Threads >() ) );
-}
-
-//----------------------------------------------------------------------------
-
-TEST_F( threads, memory_pool )
-{
- bool val = TestMemoryPool::test_mempool< Kokkos::Threads >( 128, 128000000 );
- ASSERT_TRUE( val );
-
- TestMemoryPool::test_mempool2< Kokkos::Threads >( 64, 4, 1000000, 2000000 );
-
- TestMemoryPool::test_memory_exhaustion< Kokkos::Threads >();
-}
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_TASKDAG )
-/*
-TEST_F( threads, task_fib )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestFib< Kokkos::Threads >::run( i );
- }
-}
-
-TEST_F( threads, task_depend )
-{
- for ( int i = 0; i < 25; ++i ) {
- TestTaskScheduler::TestTaskDependence< Kokkos::Threads >::run( i );
- }
-}
-
-TEST_F( threads, task_team )
-{
- TestTaskScheduler::TestTaskTeam< Kokkos::Threads >::run( 1000 );
- //TestTaskScheduler::TestTaskTeamValue< Kokkos::Threads >::run( 1000 ); // Put back after testing.
-}
-*/
-#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
-
-//----------------------------------------------------------------------------
-
-#if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
-TEST_F( threads, cxx11 )
-{
- if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Threads >::value ) {
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 1 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 2 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 3 ) ) );
- ASSERT_TRUE( ( TestCXX11::Test< Kokkos::Threads >( 4 ) ) );
- }
-}
-#endif
-
-TEST_F( threads, tile_layout )
-{
- TestTile::test< Kokkos::Threads, 1, 1 >( 1, 1 );
- TestTile::test< Kokkos::Threads, 1, 1 >( 2, 3 );
- TestTile::test< Kokkos::Threads, 1, 1 >( 9, 10 );
-
- TestTile::test< Kokkos::Threads, 2, 2 >( 1, 1 );
- TestTile::test< Kokkos::Threads, 2, 2 >( 2, 3 );
- TestTile::test< Kokkos::Threads, 2, 2 >( 4, 4 );
- TestTile::test< Kokkos::Threads, 2, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::Threads, 2, 4 >( 9, 9 );
- TestTile::test< Kokkos::Threads, 4, 2 >( 9, 9 );
-
- TestTile::test< Kokkos::Threads, 4, 4 >( 1, 1 );
- TestTile::test< Kokkos::Threads, 4, 4 >( 4, 4 );
- TestTile::test< Kokkos::Threads, 4, 4 >( 9, 9 );
- TestTile::test< Kokkos::Threads, 4, 4 >( 9, 11 );
-
- TestTile::test< Kokkos::Threads, 8, 8 >( 1, 1 );
- TestTile::test< Kokkos::Threads, 8, 8 >( 4, 4 );
- TestTile::test< Kokkos::Threads, 8, 8 >( 9, 9 );
- TestTile::test< Kokkos::Threads, 8, 8 >( 9, 11 );
-}
-
-TEST_F( threads, dispatch )
-{
- const int repeat = 100;
- for ( int i = 0; i < repeat; ++i ) {
- for ( int j = 0; j < repeat; ++j ) {
- Kokkos::parallel_for( Kokkos::RangePolicy< Kokkos::Threads >( 0, j )
- , KOKKOS_LAMBDA( int ) {} );
- }
- }
-}
-
-} // namespace Test
+#include<threads/TestThreads_Category.hpp>
+#include<TestTemplateMetaFunctions.hpp>
+#include<TestAggregate.hpp>
+#include<TestMemoryPool.hpp>
+#include<TestCXX11.hpp>
+#include<TestTile.hpp>
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicy.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicy.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9eed794dec779bef351456a5248a0eb2f9cfdbfb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestRange.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp
index d2b75ca892b5abcf3f405aec37459f53c2a3aafc..c4b3850120be86364de95ec0217acfa1137c7e07 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Reductions.cpp
@@ -41,106 +41,6 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, long_reduce )
-{
- TestReduce< long, Kokkos::Threads >( 0 );
- TestReduce< long, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, double_reduce )
-{
- TestReduce< double, Kokkos::Threads >( 0 );
- TestReduce< double, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, reducers )
-{
- TestReducers< int, Kokkos::Threads >::execute_integer();
- TestReducers< size_t, Kokkos::Threads >::execute_integer();
- TestReducers< double, Kokkos::Threads >::execute_float();
- TestReducers< Kokkos::complex<double>, Kokkos::Threads >::execute_basic();
-}
-
-TEST_F( threads, long_reduce_dynamic )
-{
- TestReduceDynamic< long, Kokkos::Threads >( 0 );
- TestReduceDynamic< long, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, double_reduce_dynamic )
-{
- TestReduceDynamic< double, Kokkos::Threads >( 0 );
- TestReduceDynamic< double, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, long_reduce_dynamic_view )
-{
- TestReduceDynamicView< long, Kokkos::Threads >( 0 );
- TestReduceDynamicView< long, Kokkos::Threads >( 1000000 );
-}
-
-TEST_F( threads, scan )
-{
- TestScan< Kokkos::Threads >::test_range( 1, 1000 );
- TestScan< Kokkos::Threads >( 0 );
- TestScan< Kokkos::Threads >( 100000 );
- TestScan< Kokkos::Threads >( 10000000 );
- Kokkos::Threads::fence();
-}
-
-#if 0
-TEST_F( threads, scan_small )
-{
- typedef TestScan< Kokkos::Threads, Kokkos::Impl::ThreadsExecUseScanSmall > TestScanFunctor;
-
- for ( int i = 0; i < 1000; ++i ) {
- TestScanFunctor( 10 );
- TestScanFunctor( 10000 );
- }
- TestScanFunctor( 1000000 );
- TestScanFunctor( 10000000 );
-
- Kokkos::Threads::fence();
-}
-#endif
-
-TEST_F( threads, team_scan )
-{
- TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 10 );
- TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
- TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 10000 );
- TestScanTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
-}
-
-TEST_F( threads, team_long_reduce )
-{
- TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< long, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( threads, team_double_reduce )
-{
- TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 0 );
- TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
- TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 3 );
- TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
- TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >( 100000 );
- TestReduceTeam< double, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
-}
-
-TEST_F( threads, reduction_deduction )
-{
- TestCXX11::test_reduction_deduction< Kokkos::Threads >();
-}
-
-} // namespace Test
+#include <threads/TestThreads_Category.hpp>
+#include <TestReduce.hpp>
+#include <TestCXX11Deduction.hpp>
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Scan.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Scan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..11e99a7893386229a4516c470bc0b6babc8ba7f9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include<threads/TestThreads_Category.hpp>
+#include<TestScan.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SharedAlloc.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SharedAlloc.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..75a824d5daeafe1a188020b9be768083a4020ddd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestSharedAlloc.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+ test_shared_alloc< Kokkos::HostSpace, TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
index 68a9da6aedef550e94c037df93ff6dc741ff3589..c78714feba817dad40282bf7510bea8bf9bff89d 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_a.cpp
@@ -41,63 +41,64 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_auto_1d_left )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, Kokkos::Threads >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_auto_1d_right )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutRight, Kokkos::Threads >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_auto_1d_stride )
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
{
- TestViewSubview::test_auto_1d< Kokkos::LayoutStride, Kokkos::Threads >();
+ TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_assign_strided )
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
{
- TestViewSubview::test_1d_strided_assignment< Kokkos::Threads >();
+ TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_left_0 )
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
{
- TestViewSubview::test_left_0< Kokkos::Threads >();
+ TestViewSubview::test_left_0< TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_left_1 )
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
{
- TestViewSubview::test_left_1< Kokkos::Threads >();
+ TestViewSubview::test_left_1< TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_left_2 )
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
{
- TestViewSubview::test_left_2< Kokkos::Threads >();
+ TestViewSubview::test_left_2< TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_left_3 )
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
{
- TestViewSubview::test_left_3< Kokkos::Threads >();
+ TestViewSubview::test_left_3< TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_right_0 )
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
{
- TestViewSubview::test_right_0< Kokkos::Threads >();
+ TestViewSubview::test_right_0< TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_right_1 )
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
{
- TestViewSubview::test_right_1< Kokkos::Threads >();
+ TestViewSubview::test_right_1< TEST_EXECSPACE >();
}
-TEST_F( threads, view_subview_right_3 )
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
{
- TestViewSubview::test_right_3< Kokkos::Threads >();
+ TestViewSubview::test_right_3< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp
index c5cf061e8289d9d8ac5ffea92d38c9cd91349922..6cea72c31bfcc5fee6bb990684baa3e41f3c3795 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_b.cpp
@@ -41,22 +41,23 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_layoutleft_to_layoutleft )
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
{
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Threads >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutleft_to_layoutleft< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
-TEST_F( threads, view_subview_layoutright_to_layoutright )
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
{
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Threads >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
- TestViewSubview::test_layoutright_to_layoutright< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp
index 9018c1f4f799c1f76ee082c57dedc644627c7a75..4ff2f871bc5212e8a25ec89a200632deda3d1f89 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c01.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_1d_assign )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
{
- TestViewSubview::test_1d_assign< Kokkos::Threads >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp
index 9483abd9cc3f78430f2234c71708fe0315a949a9..e522def61492e7bb5c29c5c8c2c3f79d098dc8e2 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c02.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_1d_assign_atomic )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
{
- TestViewSubview::test_1d_assign< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp
index e252a26565bf6dad6387b87340c5c93cd2b3415f..bb3f9a6106f4c251294e41867ec3d151b10fe021 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c03.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_1d_assign_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
{
- TestViewSubview::test_1d_assign< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp
index 3e211b1a58542b6307a731c3765190e91132d4dd..8cc26b5ce72b6d874237c235f2c294a7e0ff05bf 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c04.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_2d_from_3d )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::Threads >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp
index 865d50b1a1b918b99fb36d2a3e5c889a7c93e5a7..9d5824ba98f569da0a1fd0a0460597716ba30a4e 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c05.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
TEST_F( threads, view_subview_2d_from_3d_atomic )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp
index c5840073b6486226281942bfd0c0ad8e2052ff85..9e6426d48e32c1b63e4d887b909a0c67c02f3d38 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c06.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_2d_from_3d_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
{
- TestViewSubview::test_2d_subview_3d< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp
index 7b8825ef628dbaa4449f7830abd4e227d842dccc..9671df9ddab5ea1c96c17db2398f8f93cfecbe3e 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c07.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_3d_from_5d_left )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::Threads >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp
index 7bc16a5827a602193db55f7ffa044b38babef77d..96f6a808d3a733cbf2117b3b2d7a14ffc69640ea 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c08.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_3d_from_5d_left_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp
index 57b87b6098bdd818c8e215ffb1d5938043746494..d837cc086b0b66fa5ccfd961bdc75a98303486e7 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c09.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_3d_from_5d_left_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_left< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp
index 1875a883d485e1620430cadc59c09554dfc00ac1..84b90c76e501e95fd25b9c7e81eaccfcfc22b5be 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c10.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_3d_from_5d_right )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::Threads >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp
index cf6428b18e333d66f4637fc92a45dc7f51052cc6..aafbfd01d3d3f0a6b2231508decb2c90ca745155 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c11.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_3d_from_5d_right_atomic )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::Atomic> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::Atomic> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp
index 7060fdb273c928d7346686c54d0a374188c47257..2b855258a690616b082117a6ddf816dffc3ee450 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_SubView_c12.cpp
@@ -41,13 +41,14 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewSubview.hpp>
namespace Test {
-TEST_F( threads, view_subview_3d_from_5d_right_randomaccess )
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
{
- TestViewSubview::test_3d_subview_5d_right< Kokkos::Threads, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
+ TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits<Kokkos::RandomAccess> >();
}
} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp
index d802d658309b4ecfbd28a5ec4ce6d17edc4a5f4a..1da6fb8fe6b0eb7648a5e5fd7d2350a2fce21588 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Team.cpp
@@ -41,87 +41,35 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
+#include <threads/TestThreads_Category.hpp>
+#include <TestTeam.hpp>
namespace Test {
-TEST_F( threads, team_tag )
+TEST_F( TEST_CATEGORY, team_for )
{
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 0 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 2 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
- TestTeamPolicy< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_for( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_for( 1000 );
}
-TEST_F( threads, team_shared_request )
-{
- TestSharedTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
- TestSharedTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-TEST_F( threads, team_scratch_request )
+TEST_F( TEST_CATEGORY, team_reduce )
{
- TestScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
- TestScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 0 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 2 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >::test_reduce( 1000 );
+ TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >::test_reduce( 1000 );
}
-
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-TEST_F( threads, team_lambda_shared_request )
-{
- TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
- TestLambdaSharedTeam< Kokkos::HostSpace, Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
}
-#endif
-TEST_F( threads, shmem_size )
-{
- TestShmemSize< Kokkos::Threads >();
-}
+#include <TestTeamVector.hpp>
-TEST_F( threads, multi_level_scratch )
-{
- TestMultiLevelScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Static> >();
- TestMultiLevelScratchTeam< Kokkos::Threads, Kokkos::Schedule<Kokkos::Dynamic> >();
-}
-
-TEST_F( threads, team_vector )
-{
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 0 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 1 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 2 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 3 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 4 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 5 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 6 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 7 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 8 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 9 ) ) );
- ASSERT_TRUE( ( TestTeamVector::Test< Kokkos::Threads >( 10 ) ) );
-}
-
-#ifdef KOKKOS_COMPILER_GNU
-#if ( KOKKOS_COMPILER_GNU == 472 )
-#define SKIP_TEST
-#endif
-#endif
-
-#ifndef SKIP_TEST
-TEST_F( threads, triple_nested_parallelism )
-{
- TestTripleNestedReduce< double, Kokkos::Threads >( 8192, 2048, 32, 32 );
- TestTripleNestedReduce< double, Kokkos::Threads >( 8192, 2048, 32, 16 );
- TestTripleNestedReduce< double, Kokkos::Threads >( 8192, 2048, 16, 16 );
-}
-#endif
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_TeamReductionScan.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..8f4f3a515cd86f436b98a2a202c5cf5304cdb324
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_TeamReductionScan.cpp
@@ -0,0 +1,81 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, team_scan )
+{
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 10000 );
+ TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 10000 );
+}
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 0 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 3 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >( 100000 );
+ TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >( 100000 );
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..dcf7c7463423e9c0dc3953fdcadce3fb5b5529f3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_TeamScratch.cpp
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestTeam.hpp>
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_CUDA) || ( 8000 <= CUDA_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+ TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Static> >();
+ TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule<Kokkos::Dynamic> >();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp
deleted file mode 100644
index 36eae287936ad9854dd030fc304506c3d3745c03..0000000000000000000000000000000000000000
--- a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_a.cpp
+++ /dev/null
@@ -1,54 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-// Kokkos v. 2.0
-// Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, impl_view_mapping_a )
-{
- test_view_mapping< Kokkos::Threads >();
- test_view_mapping_operator< Kokkos::Threads >();
-}
-
-} // namespace Test
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp
index 8c78d094435b3f524668cb1bffa44b5144749063..cd3d73dfd099de4de15059bd8bb01b28cdd79d8d 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_b.cpp
@@ -41,84 +41,5 @@
//@HEADER
*/
-#include <threads/TestThreads.hpp>
-
-namespace Test {
-
-TEST_F( threads, impl_shared_alloc )
-{
- test_shared_alloc< Kokkos::HostSpace, Kokkos::Threads >();
-}
-
-TEST_F( threads, impl_view_mapping_b )
-{
- test_view_mapping_subview< Kokkos::Threads >();
- TestViewMappingAtomic< Kokkos::Threads >::run();
-}
-
-TEST_F( threads, view_api )
-{
- TestViewAPI< double, Kokkos::Threads >();
-}
-
-TEST_F( threads, view_nested_view )
-{
- ::Test::view_nested_view< Kokkos::Threads >();
-}
-
-TEST_F( threads, view_remap )
-{
- enum { N0 = 3, N1 = 2, N2 = 8, N3 = 9 };
-
- typedef Kokkos::View< double*[N1][N2][N3],
- Kokkos::LayoutRight,
- Kokkos::Threads > output_type;
-
- typedef Kokkos::View< int**[N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::Threads > input_type;
-
- typedef Kokkos::View< int*[N0][N2][N3],
- Kokkos::LayoutLeft,
- Kokkos::Threads > diff_type;
-
- output_type output( "output", N0 );
- input_type input ( "input", N0, N1 );
- diff_type diff ( "diff", N0 );
-
- int value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- input( i0, i1, i2, i3 ) = ++value;
- }
-
- // Kokkos::deep_copy( diff, input ); // Throw with incompatible shape.
- Kokkos::deep_copy( output, input );
-
- value = 0;
-
- for ( size_t i3 = 0; i3 < N3; ++i3 )
- for ( size_t i2 = 0; i2 < N2; ++i2 )
- for ( size_t i1 = 0; i1 < N1; ++i1 )
- for ( size_t i0 = 0; i0 < N0; ++i0 )
- {
- ++value;
- ASSERT_EQ( value, ( (int) output( i0, i1, i2, i3 ) ) );
- }
-}
-
-TEST_F( threads, view_aggregate )
-{
- TestViewAggregate< Kokkos::Threads >();
-}
-
-TEST_F( threads, template_meta_functions )
-{
- TestTemplateMetaFunctions< int, Kokkos::Threads >();
-}
-
-} // namespace Test
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewAPI.hpp>
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_a.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d37938a3a398a6a55b1ef8817899667638bbb505
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewMapping_a.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_b.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..43cc97aa228b7b1ebbe19676a6062edf6398f451
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewMapping_b.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_subview.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..931bef0127b41e95cbb135752ca03aca95ead2ad
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewMapping_subview.hpp>
+
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewOfClass.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewOfClass.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c2d371283adfd41d9ba55f689ba9ccdf993cb667
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <threads/TestThreads_Category.hpp>
+#include <TestViewOfClass.hpp>
+
diff --git a/lib/kokkos/example/cmake_build/CMakeLists.txt b/lib/kokkos/example/cmake_build/CMakeLists.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4e149726ee780f961c386eb49de28d4fb18284a0
--- /dev/null
+++ b/lib/kokkos/example/cmake_build/CMakeLists.txt
@@ -0,0 +1,44 @@
+# Kokkos requires CMake version 3.1 or higher and that you have the following
+# line with a version of 3.1 or higher as the first line of your project:
+# cmake_minimum_required(VERSION 3.1)
+#
+# The other CMake commands required to build Kokkos as part of your application
+# are:
+# add_subdirectory(path/to/kokkos)
+# target_link_libraries(executable or library)
+#
+# If Kokkos is not a subdirectory of your project, you will also need to pass a
+# binary directory to add_subdirectory(). We had to pass the binary directory
+# for this example for that reason. Note that target_link_libraries() can be
+# called on a target added by add_executable(), add_library(), or another
+# similar command.
+#
+# All the flags, etc. required to build using the Kokkos library are
+# transitively added to targets which depend on the library.
+#
+# The CMake variables CMAKE_CXX_STANDARD and CMAKE_CXX_EXTENSIONS are
+# respected. We recommend that you set CMAKE_CXX_EXTENSIONS to OFF.
+# Otherwise, CMake defaults to using extensions for the C++ standard, and the
+# GNU extensions (-std=gnu++11) will be used for compilers that support it
+# instead of standard C++11 (-std=c++11).
+#
+# A bunch of build options are added as variables (all starting with KOKKOS_)
+# to the build. Check them out using ccmake or the CMake GUI.
+#
+# Building this example:
+# 1. Create a build directory.
+# 2. cd /path/to/build/directory
+# 3. cmake /path/to/example
+# 4. make
+
+cmake_minimum_required(VERSION 3.1)
+project(Example CXX C)
+
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_EXTENSIONS OFF)
+list(APPEND CMAKE_CXX_FLAGS ${CMAKE_CXX_FLAGS} -O3)
+
+add_subdirectory(${Example_SOURCE_DIR}/../.. ${Example_BINARY_DIR}/kokkos)
+
+add_executable(example cmake_example.cpp)
+target_link_libraries(example kokkos)
diff --git a/lib/kokkos/example/cmake_build/cmake_example.cpp b/lib/kokkos/example/cmake_build/cmake_example.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4786eeb859b99ebabea6a4b2630b618342b411a0
--- /dev/null
+++ b/lib/kokkos/example/cmake_build/cmake_example.cpp
@@ -0,0 +1,87 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+// Kokkos v. 2.0
+// Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include <Kokkos_Core.hpp>
+#include <cstdio>
+
+int main(int argc, char* argv[]) {
+ Kokkos::initialize(argc, argv);
+ Kokkos::DefaultExecutionSpace::print_configuration(std::cout);
+
+ if (argc < 2) {
+ fprintf(stderr, "Usage: %s [<kokkos_options>] <size>\n", argv[0]);
+ Kokkos::finalize();
+ exit(1);
+ }
+
+ const long n = strtol(argv[1], NULL, 10);
+
+ printf("Number of even integers from 0 to %ld\n", n - 1);
+
+ Kokkos::Timer timer;
+ timer.reset();
+
+ // Compute the number of even integers from 0 to n-1, in parallel.
+ long count = 0;
+ Kokkos::parallel_reduce(n, KOKKOS_LAMBDA (const long i, long& lcount) {
+ lcount += (i % 2) == 0;
+ }, count);
+
+ double count_time = timer.seconds();
+ printf(" Parallel: %ld %10.6f\n", count, count_time);
+
+ timer.reset();
+
+ // Compare to a sequential loop.
+ long seq_count = 0;
+ for (long i = 0; i < n; ++i) {
+ seq_count += (i % 2) == 0;
+ }
+
+ count_time = timer.seconds();
+ printf("Sequential: %ld %10.6f\n", seq_count, count_time);
+
+ Kokkos::finalize();
+
+ return (count == seq_count) ? 0 : -1;
+}
diff --git a/lib/kokkos/example/feint/ElemFunctor.hpp b/lib/kokkos/example/feint/ElemFunctor.hpp
index 583c4fda12a96a6c061ddb99d13e979a21f01a01..581faf46a417f96f963f5aa1776115361d8bcca0 100644
--- a/lib/kokkos/example/feint/ElemFunctor.hpp
+++ b/lib/kokkos/example/feint/ElemFunctor.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_EXAMPLE_FEINT_FUNCTORS_HPP
#define KOKKOS_EXAMPLE_FEINT_FUNCTORS_HPP
-#include <stdio.h>
+#include <cstdio>
#include <Kokkos_Core.hpp>
#include <BoxElemFixture.hpp>
diff --git a/lib/kokkos/example/feint/feint_threads.cpp b/lib/kokkos/example/feint/feint_threads.cpp
index 7f33401441478bd701d6de40bc819e1525245e01..44016caadad17a368d32e9570104930d2ea722e0 100644
--- a/lib/kokkos/example/feint/feint_threads.cpp
+++ b/lib/kokkos/example/feint/feint_threads.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,14 +36,14 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
#include <Kokkos_Core.hpp>
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
#include <feint.hpp>
@@ -63,4 +63,5 @@ template void feint< Kokkos::Threads ,true>(
} /* namespace Example */
} /* namespace Kokkos */
-#endif /* #if defined( KOKKOS_ENABLE_PTHREAD ) */
+#endif /* #if defined( KOKKOS_ENABLE_THREADS ) */
+
diff --git a/lib/kokkos/example/feint/main.cpp b/lib/kokkos/example/feint/main.cpp
index bfafc81fbbd3a1323af02bc6a5aa67166c2bd62f..616e584bf68fb0f1a4e935aeb43b965ce8d04221 100644
--- a/lib/kokkos/example/feint/main.cpp
+++ b/lib/kokkos/example/feint/main.cpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,7 +35,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
@@ -48,7 +48,7 @@
int main()
{
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
{
// Use 4 cores per NUMA region, unless fewer available
diff --git a/lib/kokkos/example/fenl/CGSolve.hpp b/lib/kokkos/example/fenl/CGSolve.hpp
index 06a0030e09cadb0f9ab82080d8ab244563ae54b0..9533db312edf0141cc278311fd2acffb6c8b21d9 100644
--- a/lib/kokkos/example/fenl/CGSolve.hpp
+++ b/lib/kokkos/example/fenl/CGSolve.hpp
@@ -242,7 +242,7 @@ void cgsolve( const ImportType & import
double old_rdot = Kokkos::Example::all_reduce( dot( count_owned , r , r ) , import.comm );
- norm_res = sqrt( old_rdot );
+ norm_res = std::sqrt( old_rdot );
iteration = 0 ;
Kokkos::Timer wall_clock ;
@@ -269,7 +269,7 @@ void cgsolve( const ImportType & import
/* p = r + beta * p ; */ waxpby( count_owned , p , 1.0 , r , beta , p );
- norm_res = sqrt( old_rdot = r_dot );
+ norm_res = std::sqrt( old_rdot = r_dot );
++iteration ;
}
diff --git a/lib/kokkos/example/fenl/fenl.cpp b/lib/kokkos/example/fenl/fenl.cpp
index 4d50af66e26fa6ff095d17451d7c8770c40fedc9..5a6dc7e24176bbe600bb05fba009a7c35cf645ec 100644
--- a/lib/kokkos/example/fenl/fenl.cpp
+++ b/lib/kokkos/example/fenl/fenl.cpp
@@ -46,7 +46,7 @@ namespace Kokkos {
namespace Example {
namespace FENL {
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
template
Perf fenl< Kokkos::Threads , Kokkos::Example::BoxElemPart::ElemLinear >(
diff --git a/lib/kokkos/example/fenl/fenl.hpp b/lib/kokkos/example/fenl/fenl.hpp
index e524a378c0c2eb75223c933c51267ff55852d08b..a23585fe7f4f6aa530a209f8c68fa0863b77b91a 100644
--- a/lib/kokkos/example/fenl/fenl.hpp
+++ b/lib/kokkos/example/fenl/fenl.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_EXAMPLE_FENL_HPP
#define KOKKOS_EXAMPLE_FENL_HPP
-#include <stdlib.h>
+#include <cstdlib>
#include <BoxElemPart.hpp>
#include <WrapMPI.hpp>
diff --git a/lib/kokkos/example/fenl/fenl_functors.hpp b/lib/kokkos/example/fenl/fenl_functors.hpp
index 3020c99a2f58637c64377a9ae933d0e3549d3c12..d23c934bd2c4feb50730309a5cd2ed8efc0a9d0e 100644
--- a/lib/kokkos/example/fenl/fenl_functors.hpp
+++ b/lib/kokkos/example/fenl/fenl_functors.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_EXAMPLE_FENLFUNCTORS_HPP
#define KOKKOS_EXAMPLE_FENLFUNCTORS_HPP
-#include <stdio.h>
+#include <cstdio>
#include <iostream>
#include <fstream>
@@ -340,7 +340,7 @@ public:
if ( phase == FILL_NODE_SET ) {
operator()( TagFillNodeSet() , iwork );
}
- else */
+ else */
if ( phase == FILL_GRAPH_ENTRIES ) {
fill_graph_entries( iwork );
}
@@ -378,7 +378,7 @@ public:
void init( const TagFillNodeSet & , unsigned & update ) const { update = 0 ; }
KOKKOS_INLINE_FUNCTION
- void join( const TagFillNodeSet &
+ void join( const TagFillNodeSet &
, volatile unsigned & update
, volatile const unsigned & input ) const { update += input ; }
diff --git a/lib/kokkos/example/fenl/fenl_impl.hpp b/lib/kokkos/example/fenl/fenl_impl.hpp
index 38dea539c2704be9e12a4ac4c1809e46339b67ed..6b2326c102e63de60c506479db0d7643526d4f8a 100644
--- a/lib/kokkos/example/fenl/fenl_impl.hpp
+++ b/lib/kokkos/example/fenl/fenl_impl.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_EXAMPLE_FENL_IMPL_HPP
#define KOKKOS_EXAMPLE_FENL_IMPL_HPP
-#include <math.h>
+#include <cmath>
// Kokkos libraries' headers:
@@ -126,8 +126,8 @@ public:
, zmax( arg_zmax )
, T_zmin( arg_T_zmin )
, T_zmax( arg_T_zmax )
- , a( ( 1.0 / sqrt(T_zmax) - 1.0 / sqrt(T_zmin) ) / ( zmax - zmin ) )
- , b( 1.0 / sqrt(T_zmin) )
+ , a( ( 1.0 / std::sqrt(T_zmax) - 1.0 / std::sqrt(T_zmin) ) / ( zmax - zmin ) )
+ , b( 1.0 / std::sqrt(T_zmin) )
, K( 1.0 / ( 6.0 * a * a ) )
{}
@@ -269,7 +269,7 @@ Perf fenl(
<< ")" ;
}
std::cout << " }" << std::endl ;
-
+
std::cout << "Node coord {" ;
for ( unsigned inode = 0 ; inode < fixture.node_count() ; ++inode ) {
std::cout << " (" << h_node_coord(inode,0)
diff --git a/lib/kokkos/example/fenl/main.cpp b/lib/kokkos/example/fenl/main.cpp
index d79c6d8992ee60c8d81726d6d0a22144f2b0112e..33b0049bc6accd035e1ba5c6435ad2e2fc8b521e 100644
--- a/lib/kokkos/example/fenl/main.cpp
+++ b/lib/kokkos/example/fenl/main.cpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,14 +35,15 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <strings.h>
+#include <cmath>
+
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
#include <utility>
#include <string>
@@ -356,7 +357,7 @@ int main( int argc , char ** argv )
cmdline[ CMD_USE_FIXTURE_Z ] = 2 ;
}
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
if ( cmdline[ CMD_USE_THREADS ] ) {
diff --git a/lib/kokkos/example/fixture/BoxElemFixture.hpp b/lib/kokkos/example/fixture/BoxElemFixture.hpp
index 66d6e741afcc40d6e7b838bb0712ab5c1652ffe8..d659bf80342dacc2991362b2b4a242572c84182e 100644
--- a/lib/kokkos/example/fixture/BoxElemFixture.hpp
+++ b/lib/kokkos/example/fixture/BoxElemFixture.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_EXAMPLE_BOXELEMFIXTURE_HPP
#define KOKKOS_EXAMPLE_BOXELEMFIXTURE_HPP
-#include <stdio.h>
+#include <cstdio>
#include <utility>
#include <Kokkos_Core.hpp>
@@ -97,7 +97,7 @@ struct MapGridUnitCube {
const double x = double(grid_x) / double(m_max_x);
const double y = double(grid_y) / double(m_max_y);
const double z = double(grid_z) / double(m_max_z);
-
+
coord_x = x + x * x * ( x - 1 ) * ( x - 1 ) * m_a ;
coord_y = y + y * y * ( y - 1 ) * ( y - 1 ) * m_b ;
coord_z = z + z * z * ( z - 1 ) * ( z - 1 ) * m_c ;
@@ -235,7 +235,7 @@ public:
m_recv_node = rhs.m_recv_node ;
m_send_node = rhs.m_send_node ;
m_send_node_id = rhs.m_send_node_id ;
-
+
for ( int i = 0 ; i < ElemNode ; ++i ) {
m_elem_node_local[i][0] = rhs.m_elem_node_local[i][0] ;
m_elem_node_local[i][1] = rhs.m_elem_node_local[i][1] ;
@@ -279,7 +279,7 @@ public:
}
}
- const size_t nwork =
+ const size_t nwork =
std::max( m_recv_node.dimension_0() ,
std::max( m_send_node.dimension_0() ,
std::max( m_send_node_id.dimension_0() ,
diff --git a/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp b/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
index 8beac8880febfa0a5c43a009d932103441bdedab..fb33aef56e8f9eb5e5bd5beb7532d799efaef794 100644
--- a/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
+++ b/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -59,7 +59,7 @@ size_t run_serial(unsigned num_ids, unsigned num_find_iterations)
size_t run_threads(unsigned num_ids, unsigned num_find_iterations)
{
-#ifdef KOKKOS_ENABLE_PTHREAD
+#ifdef KOKKOS_ENABLE_THREADS
std::cout << "Threads" << std::endl;
return run_test<Kokkos::Threads>(num_ids,num_find_iterations);
#else
@@ -131,7 +131,7 @@ int main(int argc, char *argv[])
Kokkos::HostSpace::execution_space::finalize();
#endif
-#ifdef KOKKOS_ENABLE_PTHREAD
+#ifdef KOKKOS_ENABLE_THREADS
Kokkos::Threads::initialize( threads_count );
num_errors += G2L::run_threads(num_ids,num_find_iterations);
Kokkos::Threads::finalize();
diff --git a/lib/kokkos/example/grow_array/grow_array.hpp b/lib/kokkos/example/grow_array/grow_array.hpp
index d8555bc4c61a491730f68827129c2b103efadf7c..f9c94ea2ed11b1683ac45490942ca9d5157544be 100644
--- a/lib/kokkos/example/grow_array/grow_array.hpp
+++ b/lib/kokkos/example/grow_array/grow_array.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef EXAMPLE_GROW_ARRAY
#define EXAMPLE_GROW_ARRAY
-#include <stdlib.h>
+#include <cstdlib>
#include <Kokkos_Core.hpp>
diff --git a/lib/kokkos/example/grow_array/main.cpp b/lib/kokkos/example/grow_array/main.cpp
index 25c368213fdd069c2de64792ffca1819fc697119..e7438a9bf4e7429b658c5834eece03aeb2f5467e 100644
--- a/lib/kokkos/example/grow_array/main.cpp
+++ b/lib/kokkos/example/grow_array/main.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -76,7 +76,7 @@ int main( int argc , char ** argv )
}
#endif // defined( KOKKOS_ENABLE_SERIAL )
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
{
std::cout << "Kokkos::Threads" << std::endl ;
Kokkos::Threads::initialize( num_threads , use_numa , use_core );
diff --git a/lib/kokkos/example/md_skeleton/main.cpp b/lib/kokkos/example/md_skeleton/main.cpp
index 2563863cbdd9ed3ed03823e47a6a789cb88d4dbd..8d67425f9403f4031532bb54d9e7e8852149e0f0 100644
--- a/lib/kokkos/example/md_skeleton/main.cpp
+++ b/lib/kokkos/example/md_skeleton/main.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -160,7 +160,7 @@ int main(int argc, char** argv) {
Kokkos::Cuda::initialize(select_device);
#elif defined( KOKKOS_ENABLE_OPENMP )
Kokkos::OpenMP::initialize(teams*num_threads);
-#elif defined( KOKKOS_ENABLE_PTHREAD )
+#elif defined( KOKKOS_ENABLE_THREADS )
Kokkos::Threads::initialize(teams*num_threads);
#endif
diff --git a/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp b/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp
index feea82244f2a57571034a87e31a537c530b0062e..889f0caa0d9447eacd0f50727e9fc15dbfb6c7f7 100644
--- a/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp
+++ b/lib/kokkos/example/multi_fem/ExplicitFunctors.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_EXPLICITFUNCTORS_HPP
#define KOKKOS_EXPLICITFUNCTORS_HPP
-#include <math.h>
+#include <cmath>
#include <Kokkos_Core.hpp>
#include <FEMesh.hpp>
@@ -461,8 +461,8 @@ struct grad
const typename Fields::elem_node_ids_type elem_node_connectivity ;
const typename Fields::node_coords_type model_coords ;
- const typename Fields::geom_state_array_type displacement ;
- const typename Fields::geom_state_array_type velocity ;
+ const typename Fields::geom_state_array_type displacement ;
+ const typename Fields::geom_state_array_type velocity ;
const typename Fields::elem_tensor_type vel_grad ;
const typename Fields::scalar_type dt ;
@@ -1171,14 +1171,14 @@ struct internal_force
dot8<Scalar,execution_space>( grad_y , grad_y ) +
dot8<Scalar,execution_space>( grad_z , grad_z ) );
- const Scalar dtrial = sqrt(elem_mass(ielem) * aspect / dil);
+ const Scalar dtrial = std::sqrt(elem_mass(ielem) * aspect / dil);
const Scalar traced = (rot_stretch(ielem, 0) + rot_stretch(ielem, 1) + rot_stretch(ielem, 2));
const Scalar eps = traced < 0 ? (lin_bulk_visc - quad_bulk_visc * traced * dtrial) : lin_bulk_visc ;
const Scalar bulkq = eps * dil * dtrial * traced;
- Scalar cur_time_step = dtrial * ( sqrt( 1.0 + eps * eps) - eps);
+ Scalar cur_time_step = dtrial * ( std::sqrt( 1.0 + eps * eps) - eps);
// force fixed time step if input
diff --git a/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp b/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp
index 3c4ca582245f687c360eb8812d899ff33a6a1644..5de8a51fe885b587d693fd92cfa165fde43806c4 100644
--- a/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp
+++ b/lib/kokkos/example/multi_fem/HexExplicitFunctions.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef KOKKOS_HEXEXPLICITFUNCTIONS_HPP
#define KOKKOS_HEXEXPLICITFUNCTIONS_HPP
-#include <math.h>
+#include <cmath>
namespace Explicit {
diff --git a/lib/kokkos/example/multi_fem/Nonlinear.hpp b/lib/kokkos/example/multi_fem/Nonlinear.hpp
index ad25131fa748e030ee9a1ba9288ec632b42f141d..58b9661170717d9f67795a4d8a52f1ad5cad8e74 100644
--- a/lib/kokkos/example/multi_fem/Nonlinear.hpp
+++ b/lib/kokkos/example/multi_fem/Nonlinear.hpp
@@ -141,8 +141,8 @@ public:
, zmax( arg_zmax )
, T_zmin( arg_T_zmin )
, T_zmax( arg_T_zmax )
- , a( ( 1.0 / sqrt(T_zmax) - 1.0 / sqrt(T_zmin) ) / ( zmax - zmin ) )
- , b( 1.0 / sqrt(T_zmin) )
+ , a( ( 1.0 / std::sqrt(T_zmax) - 1.0 / std::sqrt(T_zmin) ) / ( zmax - zmin ) )
+ , b( 1.0 / std::sqrt(T_zmin) )
, K( 1.0 / ( 6.0 * a * a ) )
{}
diff --git a/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp b/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp
index b2adc2adab302ec05f4ca2218e0321583f52a044..295a971e9d921773ddf2da4de97555b18d44ab83 100644
--- a/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp
+++ b/lib/kokkos/example/multi_fem/NonlinearElement_Cuda.hpp
@@ -1,12 +1,12 @@
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -35,11 +35,11 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
-#include <stdio.h>
+#include <cstdio>
#include <iostream>
#include <fstream>
@@ -131,7 +131,7 @@ public:
, coeff_K( arg_coeff_K )
, elem_count( arg_mesh.elem_node_ids.dimension_0() )
{
- const unsigned jInvJ[9][4] =
+ const unsigned jInvJ[9][4] =
{ { j22 , j33 , j23 , j32 } ,
{ j13 , j32 , j12 , j33 } ,
{ j12 , j23 , j13 , j22 } ,
@@ -164,7 +164,7 @@ public:
public:
//------------------------------------
- // Sum among the threadIdx.x
+ // Sum among the threadIdx.x
template< typename Type >
__device__ inline static
@@ -320,8 +320,8 @@ public:
sum_x_clear(); // Make sure summation scratch is zero
- // $$ R_i = \int_{\Omega} \nabla \phi_i \cdot (k \nabla T) + \phi_i T^2 d \Omega $$
- // $$ J_{i,j} = \frac{\partial R_i}{\partial T_j} = \int_{\Omega} k \nabla \phi_i \cdot \nabla \phi_j + 2 \phi_i \phi_j T d \Omega $$
+ // $$ R_i = \int_{\Omega} \nabla \phi_i \cdot (k \nabla T) + \phi_i T^2 d \Omega $$
+ // $$ J_{i,j} = \frac{\partial R_i}{\partial T_j} = \int_{\Omega} k \nabla \phi_i \cdot \nabla \phi_j + 2 \phi_i \phi_j T d \Omega $$
const unsigned iInt = threadIdx.x ;
@@ -354,7 +354,7 @@ public:
for ( unsigned iCol = 0 ; iCol < FunctionCount ; ++iCol ) {
- const float jac_del =
+ const float jac_del =
dpsidx_row * work_data->dpsidx[iCol][iInt] +
dpsidy_row * work_data->dpsidy[iCol][iInt] +
dpsidz_row * work_data->dpsidz[iCol][iInt] ;
@@ -367,7 +367,7 @@ public:
}
}
- __syncthreads(); // All warps finish before refilling shared data
+ __syncthreads(); // All warps finish before refilling shared data
}
__device__ inline
diff --git a/lib/kokkos/example/multi_fem/ParallelMachine.cpp b/lib/kokkos/example/multi_fem/ParallelMachine.cpp
index 07ceccb4999709dfb3e3ec6ce6bbcd69890cf94c..f9a05754b67d59c168828a3479ca42b52b35b45a 100644
--- a/lib/kokkos/example/multi_fem/ParallelMachine.cpp
+++ b/lib/kokkos/example/multi_fem/ParallelMachine.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,15 +36,15 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
#if 0
-#include <stdlib.h>
-#include <string.h>
+#include <cstdlib>
+#include <cstring>
#include <ParallelMachine.hpp>
@@ -122,7 +122,7 @@ Machine::Machine( int * argc , char *** argv )
unsigned team_count = Kokkos::hwloc::get_available_numa_count();
unsigned threads_per_team = Kokkos::hwloc::get_available_cores_per_numa() *
Kokkos::hwloc::get_available_threads_per_core();
-
+
if ( i + 2 < *argc ) {
team_count = atoi( (*argv)[i+1] );
threads_per_team = atoi( (*argv)[i+2] );
diff --git a/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp b/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp
index b13528bdacbd03bef3dcc04cbd44285cf6aa1568..e50b088a8c514a6cfaca52b9308fc124c5c59fec 100644
--- a/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp
+++ b/lib/kokkos/example/multi_fem/SparseLinearSystem.hpp
@@ -240,7 +240,7 @@ void cgsolve(
double old_rdot = dot( count_owned , r , data_map.machine );
- normr = sqrt( old_rdot );
+ normr = std::sqrt( old_rdot );
iteration = 0 ;
Kokkos::Timer wall_clock ;
@@ -262,7 +262,7 @@ void cgsolve(
/* p = r + beta * p ; */ xpby( count_owned , r , beta , p );
- normr = sqrt( old_rdot = r_dot );
+ normr = std::sqrt( old_rdot = r_dot );
++iteration ;
}
diff --git a/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp b/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp
index 3c37331b38523d8764dc931bc053aa6f6c4f492f..d01aceb28847fda5de02407f0f24389e1ddfc483 100644
--- a/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp
+++ b/lib/kokkos/example/multi_fem/TestBoxMeshFixture.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef TESTFEMESHBOXFIXTURE_HPP
#define TESTFEMESHBOXFIXTURE_HPP
-#include <stdio.h>
+#include <cstdio>
#include <iostream>
#include <stdexcept>
#include <limits>
diff --git a/lib/kokkos/example/sort_array/main.cpp b/lib/kokkos/example/sort_array/main.cpp
index 61e96cc6af2f8ff1341203300ff1662af3c07b89..b091a55d705d2672f0b549f70b4bba4f9fa23f47 100644
--- a/lib/kokkos/example/sort_array/main.cpp
+++ b/lib/kokkos/example/sort_array/main.cpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,13 +36,13 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
-#include <string.h>
-#include <stdlib.h>
+#include <cstring>
+#include <cstdlib>
#include <iostream>
#include <sstream>
@@ -53,7 +53,7 @@
int main( int argc , char ** argv )
{
-#if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_PTHREAD ) || defined( KOKKOS_ENABLE_OPENMP )
+#if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMP )
Kokkos::initialize( argc , argv );
int length_array = 100000 ;
@@ -73,7 +73,7 @@ int main( int argc , char ** argv )
}
#endif
-#if defined( KOKKOS_ENABLE_PTHREAD )
+#if defined( KOKKOS_ENABLE_THREADS )
if ( Kokkos::Threads::is_initialized() ) {
std::cout << "Kokkos::Threads" << std::endl ;
Example::sort_array< Kokkos::Threads >( length_array , length_total_array );
diff --git a/lib/kokkos/example/sort_array/sort_array.hpp b/lib/kokkos/example/sort_array/sort_array.hpp
index 5dff64259ff0e80fb23b2cc5e9515315d4c25d9c..fc607b81dbf368547cd3bffcc0d47b3059609ee8 100644
--- a/lib/kokkos/example/sort_array/sort_array.hpp
+++ b/lib/kokkos/example/sort_array/sort_array.hpp
@@ -1,13 +1,13 @@
/*
//@HEADER
// ************************************************************************
-//
+//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
-//
+//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
-//
+//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
@@ -36,7 +36,7 @@
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
-//
+//
// ************************************************************************
//@HEADER
*/
@@ -44,7 +44,7 @@
#ifndef EXAMPLE_SORT_ARRAY
#define EXAMPLE_SORT_ARRAY
-#include <stdlib.h>
+#include <cstdlib>
#include <algorithm>
#include <Kokkos_Core.hpp>
diff --git a/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp b/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp
index de9c219d5b0b9576b042caaefcc2f7b149901647..8acd2464c7c0d96beeaa951ab10cf3c83c8b7cec 100644
--- a/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp
+++ b/lib/kokkos/example/tutorial/05_simple_atomics/simple_atomics.cpp
@@ -82,7 +82,7 @@ struct findprimes {
// Test all numbers from 3 to ceiling(sqrt(data(i))), to see if
// they are factors of data(i). It's not the most efficient prime
// test, but it works.
- const int upper_bound = sqrt(1.0*number)+1;
+ const int upper_bound = std::sqrt(1.0*number)+1;
bool is_prime = !(number%2 == 0);
int k = 3;
while (k < upper_bound && is_prime) {
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index e671293ff11ad8120766ed014128b25fb39089bc..5f2442102d0117a28cea52183e74d3fca08cc3c8 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -3,6 +3,8 @@
KOKKOS_DEVICES=""
MAKE_J_OPTION="32"
+KOKKOS_DO_EXAMPLES="1"
+
while [[ $# > 0 ]]
do
key="$1"
@@ -70,6 +72,9 @@ do
--make-j*)
MAKE_J_OPTION="${key#*=}"
;;
+ --no-examples)
+ KOKKOS_DO_EXAMPLES="0"
+ ;;
--compiler*)
COMPILER="${key#*=}"
CNUM=`which ${COMPILER} 2>&1 >/dev/null | grep "no ${COMPILER}" | wc -l`
@@ -85,9 +90,9 @@ do
if [ ${CNUM} -eq 0 ]; then
echo "Invalid compiler by --compiler command: '${COMPILER}'"
exit
- fi
+ fi
;;
- --with-options*)
+ --with-options*)
KOKKOS_OPT="${key#*=}"
;;
--help)
@@ -164,7 +169,7 @@ fi
if [ "${KOKKOS_PATH}" = "${PWD}" ] || [ "${KOKKOS_PATH}" = "${PWD}/" ]; then
echo "Running generate_makefile.sh in the Kokkos root directory is not allowed"
- exit
+ exit
fi
KOKKOS_SRC_PATH=${KOKKOS_PATH}
@@ -232,7 +237,6 @@ else
KOKKOS_INSTALL_PATH=${KOKKOS_TEST_INSTALL_PATH}
fi
-
mkdir install
echo "#Makefile to satisfy existens of target kokkos-clean before installing the library" > install/Makefile.kokkos
echo "kokkos-clean:" >> install/Makefile.kokkos
@@ -360,7 +364,6 @@ echo "" >> example/tutorial/Makefile
echo "clean:" >> example/tutorial/Makefile
echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile
-
if [ ${#KOKKOS_ENABLE_EXAMPLE_ICHOL} -gt 0 ]; then
echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/ichol/Makefile
echo "" >> example/ichol/Makefile
@@ -402,10 +405,12 @@ echo -e "\tmake -C core/perf_test" >> Makefile
echo -e "\tmake -C containers/unit_tests" >> Makefile
echo -e "\tmake -C containers/performance_tests" >> Makefile
echo -e "\tmake -C algorithms/unit_tests" >> Makefile
+if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
echo -e "\tmake -C example/fixture" >> Makefile
echo -e "\tmake -C example/feint" >> Makefile
echo -e "\tmake -C example/fenl" >> Makefile
echo -e "\tmake -C example/tutorial build" >> Makefile
+fi
echo "" >> Makefile
echo "test: build-test" >> Makefile
echo -e "\tmake -C core/unit_test test" >> Makefile
@@ -413,10 +418,12 @@ echo -e "\tmake -C core/perf_test test" >> Makefile
echo -e "\tmake -C containers/unit_tests test" >> Makefile
echo -e "\tmake -C containers/performance_tests test" >> Makefile
echo -e "\tmake -C algorithms/unit_tests test" >> Makefile
+if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
echo -e "\tmake -C example/fixture test" >> Makefile
echo -e "\tmake -C example/feint test" >> Makefile
echo -e "\tmake -C example/fenl test" >> Makefile
echo -e "\tmake -C example/tutorial test" >> Makefile
+fi
echo "" >> Makefile
echo "unit-tests-only:" >> Makefile
echo -e "\tmake -C core/unit_test test" >> Makefile
@@ -429,9 +436,11 @@ echo -e "\tmake -C core/perf_test clean" >> Makefile
echo -e "\tmake -C containers/unit_tests clean" >> Makefile
echo -e "\tmake -C containers/performance_tests clean" >> Makefile
echo -e "\tmake -C algorithms/unit_tests clean" >> Makefile
+if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
echo -e "\tmake -C example/fixture clean" >> Makefile
echo -e "\tmake -C example/feint clean" >> Makefile
echo -e "\tmake -C example/fenl clean" >> Makefile
echo -e "\tmake -C example/tutorial clean" >> Makefile
+fi
echo -e "\tcd core; \\" >> Makefile
echo -e "\tmake -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} clean" >> Makefile
diff --git a/lib/meam/meam_dens_final.F b/lib/meam/meam_dens_final.F
index 92195dcaf4321f4cad5f0b3ba03014cf8c576a5b..cdc47067e24217b1585fc429dde1ec98aa70ea5c 100644
--- a/lib/meam/meam_dens_final.F
+++ b/lib/meam/meam_dens_final.F
@@ -98,13 +98,14 @@ c Complete the calculation of density
call G_gam(Gamma(i),ibar_meam(elti),
$ gsmooth_factor,G,errorflag)
if (errorflag.ne.0) return
+ call get_shpfcn(shp,lattce_meam(elti,elti))
if (ibar_meam(elti).le.0) then
Gbar = 1.d0
+ dGbar = 0.d0
else
- call get_shpfcn(shp,lattce_meam(elti,elti))
if (mix_ref_t.eq.1) then
- gam = (t_ave(1,i)*shpi(1)+t_ave(2,i)*shpi(2)
- $ +t_ave(3,i)*shpi(3))/(Z*Z)
+ gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
+ $ +t_ave(3,i)*shp(3))/(Z*Z)
else
gam = (t1_meam(elti)*shp(1)+t2_meam(elti)*shp(2)
$ +t3_meam(elti)*shp(3))/(Z*Z)
@@ -119,9 +120,8 @@ c Complete the calculation of density
Gbar = 1.d0
dGbar = 0.d0
else
- call get_shpfcn(shpi,lattce_meam(elti,elti))
- gam = (t_ave(1,i)*shpi(1)+t_ave(2,i)*shpi(2)
- $ +t_ave(3,i)*shpi(3))/(Z*Z)
+ gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
+ $ +t_ave(3,i)*shp(3))/(Z*Z)
call dG_gam(gam,ibar_meam(elti),gsmooth_factor,
$ Gbar,dGbar)
endif
diff --git a/src/.gitignore b/src/.gitignore
index 0cddfa6951c76e832ed1de043ff8b54c118fd85b..3bdf64a4cb5c2c30b508d76fd6a11bd2c2cd5eed 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -177,8 +177,8 @@
/compute_basal_atom.h
/compute_body_local.cpp
/compute_body_local.h
-/compute_cna_atom2.cpp
-/compute_cna_atom2.h
+/compute_cnp_atom.cpp
+/compute_cnp_atom.h
/compute_damage_atom.cpp
/compute_damage_atom.h
/compute_dilatation_atom.cpp
@@ -740,8 +740,6 @@
/pair_lj_sdk_coul_long.h
/pair_lj_sdk_coul_msm.cpp
/pair_lj_sdk_coul_msm.h
-/pair_lj_sf.cpp
-/pair_lj_sf.h
/pair_lj_sf_dipole_sf.cpp
/pair_lj_sf_dipole_sf.h
/pair_lubricateU.cpp
diff --git a/src/Depend.sh b/src/Depend.sh
index 520d9ae2bffd9f25ce364f80618592c0079006bc..0962dace510b8cdbeb2e0c3c93779f15907a6fb0 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -126,4 +126,5 @@ fi
if (test $1 = "USER-REAXC") then
depend KOKKOS
+ depend USER-OMP
fi
diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index ca73adbf82c37dbe2ce2da55f3aa8c81d4163bd9..f4aeaa2706c7e66bce6e04fe91985a80d7f7f1e0 100644
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -113,6 +113,8 @@ action pair_soft_gpu.cpp
action pair_soft_gpu.h
action pair_sw_gpu.cpp pair_sw.cpp
action pair_sw_gpu.h pair_sw.h
+action pair_vashishta_gpu.cpp pair_vashishta.cpp
+action pair_vashishta_gpu.h pair_vashishta.h
action pair_table_gpu.cpp pair_table.cpp
action pair_table_gpu.h pair_table.cpp
action pair_tersoff_gpu.cpp pair_tersoff.cpp
diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..19e0799671a9a05e2b722d32d2f33319f08e35d1
--- /dev/null
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -0,0 +1,258 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Anders Hafreager (UiO)
+------------------------------------------------------------------------- */
+#include <limits>
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_vashishta_gpu.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+#include "domain.h"
+#include "gpu_extra.h"
+
+using namespace LAMMPS_NS;
+
+// External functions from cuda library for atom decomposition
+
+int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
+ const double cell_size, int &gpu_mode, FILE *screen,
+ int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+ const double* cutsq, const double* r0,
+ const double* gamma, const double* eta,
+ const double* lam1inv, const double* lam4inv,
+ const double* zizj, const double* mbigd,
+ const double* dvrc, const double* big6w,
+ const double* heta, const double* bigh,
+ const double* bigw, const double* c0,
+ const double* costheta, const double* bigb,
+ const double* big2b, const double* bigc);
+void vashishta_gpu_clear();
+int ** vashishta_gpu_compute_n(const int ago, const int inum,
+ const int nall, double **host_x, int *host_type,
+ double *sublo, double *subhi, tagint *tag, int **nspecial,
+ tagint **special, const bool eflag, const bool vflag,
+ const bool eatom, const bool vatom, int &host_start,
+ int **ilist, int **jnum,
+ const double cpu_time, bool &success);
+void vashishta_gpu_compute(const int ago, const int nloc, const int nall, const int ln,
+ double **host_x, int *host_type, int *ilist, int *numj,
+ int **firstneigh, const bool eflag, const bool vflag,
+ const bool eatom, const bool vatom, int &host_start,
+ const double cpu_time, bool &success);
+double vashishta_gpu_bytes();
+extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
+ double **vatom, double *virial, double &ecoul);
+
+/* ---------------------------------------------------------------------- */
+
+PairVashishtaGPU::PairVashishtaGPU(LAMMPS *lmp) : PairVashishta(lmp), gpu_mode(GPU_FORCE)
+{
+ cpu_time = 0.0;
+ reinitflag = 0;
+ gpu_allocated = false;
+ GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
+
+ cutghost = NULL;
+ ghostneigh = 1;
+}
+
+/* ----------------------------------------------------------------------
+ check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairVashishtaGPU::~PairVashishtaGPU()
+{
+ vashishta_gpu_clear();
+ if (allocated)
+ memory->destroy(cutghost);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairVashishtaGPU::compute(int eflag, int vflag)
+{
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ int nall = atom->nlocal + atom->nghost;
+ int inum, host_start;
+
+ bool success = true;
+ int *ilist, *numneigh, **firstneigh;
+ if (gpu_mode != GPU_FORCE) {
+ inum = atom->nlocal;
+ firstneigh = vashishta_gpu_compute_n(neighbor->ago, inum, nall,
+ atom->x, atom->type, domain->sublo,
+ domain->subhi, atom->tag, atom->nspecial,
+ atom->special, eflag, vflag, eflag_atom,
+ vflag_atom, host_start,
+ &ilist, &numneigh, cpu_time, success);
+ } else {
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ vashishta_gpu_compute(neighbor->ago, inum, nall, inum+list->gnum,
+ atom->x, atom->type, ilist, numneigh, firstneigh, eflag,
+ vflag, eflag_atom, vflag_atom, host_start, cpu_time,
+ success);
+ }
+ if (!success)
+ error->one(FLERR,"Insufficient memory on accelerator");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairVashishtaGPU::allocate()
+{
+ if(!allocated) {
+ PairVashishta::allocate();
+ }
+ int n = atom->ntypes;
+
+ memory->create(cutghost,n+1,n+1,"pair:cutghost");
+ gpu_allocated = true;
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairVashishtaGPU::init_style()
+{
+ double cell_size = cutmax + neighbor->skin;
+
+ if (atom->tag_enable == 0)
+ error->all(FLERR,"Pair style vashishta/gpu requires atom IDs");
+ if (force->newton_pair != 0)
+ error->all(FLERR,"Pair style vashishta/gpu requires newton pair off");
+
+ double *cutsq, *r0, *r0eps, *gamma, *eta;
+ double *lam1inv, *lam4inv, *zizj, *mbigd;
+ double *dvrc, *big6w, *heta, *bigh;
+ double *bigw, *c0, *costheta, *bigb;
+ double *big2b, *bigc;
+
+ cutsq = r0 = gamma = eta = NULL;
+ lam1inv = lam4inv = zizj = mbigd = NULL;
+ dvrc = big6w = heta = bigh = NULL;
+ bigw = c0 = costheta = bigb = NULL;
+ big2b = bigc = NULL;
+
+ memory->create(cutsq,nparams,"pair:cutsq");
+ memory->create(r0,nparams,"pair:r0");
+ memory->create(gamma,nparams,"pair:gamma");
+ memory->create(eta,nparams,"pair:eta");
+ memory->create(lam1inv,nparams,"pair:lam1inv");
+ memory->create(lam4inv,nparams,"pair:lam4inv");
+ memory->create(zizj,nparams,"pair:zizj");
+ memory->create(mbigd,nparams,"pair:mbigd");
+ memory->create(dvrc,nparams,"pair:dvrc");
+ memory->create(big6w,nparams,"pair:big6w");
+ memory->create(heta,nparams,"pair:heta");
+ memory->create(bigh,nparams,"pair:bigh");
+ memory->create(bigw,nparams,"pair:bigw");
+ memory->create(c0,nparams,"pair:c0");
+ memory->create(costheta,nparams,"pair:costheta");
+ memory->create(bigb,nparams,"pair:bigb");
+ memory->create(big2b,nparams,"pair:big2b");
+ memory->create(bigc,nparams,"pair:bigc");
+
+ for (int i = 0; i < nparams; i++) {
+ cutsq[i] = params[i].cutsq;
+ r0[i] = params[i].r0;
+ gamma[i] = params[i].gamma;
+ eta[i] = params[i].eta;
+ lam1inv[i] = params[i].lam1inv;
+ lam4inv[i] = params[i].lam4inv;
+ zizj[i] = params[i].zizj;
+ mbigd[i] = params[i].mbigd;
+ dvrc[i] = params[i].dvrc;
+ big6w[i] = params[i].big6w;
+ heta[i] = params[i].heta;
+ bigh[i] = params[i].bigh;
+ bigw[i] = params[i].bigw;
+ c0[i] = params[i].c0;
+ costheta[i] = params[i].costheta;
+ bigb[i] = params[i].bigb;
+ big2b[i] = params[i].big2b;
+ bigc[i] = params[i].bigc;
+ }
+ int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 500,
+ cell_size, gpu_mode, screen, map, nelements,
+ elem2param, nparams, cutsq, r0, gamma, eta, lam1inv,
+ lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
+ c0, costheta, bigb, big2b, bigc);
+ memory->destroy(cutsq);
+ memory->destroy(r0);
+ memory->destroy(gamma);
+ memory->destroy(eta);
+ memory->destroy(lam1inv);
+ memory->destroy(lam4inv);
+ memory->destroy(zizj);
+ memory->destroy(mbigd);
+ memory->destroy(dvrc);
+ memory->destroy(big6w);
+ memory->destroy(heta);
+ memory->destroy(bigh);
+ memory->destroy(bigw);
+ memory->destroy(c0);
+ memory->destroy(costheta);
+ memory->destroy(bigb);
+ memory->destroy(big2b);
+ memory->destroy(bigc);
+
+ GPU_EXTRA::check_flag(success,error,world);
+
+ if (gpu_mode == GPU_FORCE) {
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->ghost = 1;
+ }
+
+ if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) )
+ comm->cutghostuser=2.0*cutmax + neighbor->skin;
+
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairVashishtaGPU::init_one(int i, int j)
+{
+ if(!gpu_allocated) {
+ allocate();
+ }
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+ cutghost[i][j] = cutmax;
+ cutghost[j][i] = cutmax;
+
+ return cutmax;
+}
+
diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h
new file mode 100644
index 0000000000000000000000000000000000000000..d54ede505bf6b68f8096dbf6fc0913c2763cbfcc
--- /dev/null
+++ b/src/GPU/pair_vashishta_gpu.h
@@ -0,0 +1,69 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(vashishta/gpu,PairVashishtaGPU)
+
+#else
+
+#ifndef LMP_PAIR_VASHISHTA_GPU_H
+#define LMP_PAIR_VASHISHTA_GPU_H
+
+#include "pair_vashishta.h"
+
+namespace LAMMPS_NS {
+
+class PairVashishtaGPU : public PairVashishta {
+ public:
+ PairVashishtaGPU(class LAMMPS *);
+ ~PairVashishtaGPU();
+ void compute(int, int);
+ double init_one(int, int);
+ void init_style();
+
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
+
+ protected:
+ void allocate();
+ int gpu_allocated;
+ int gpu_mode;
+ double cpu_time;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Insufficient memory on accelerator
+
+There is insufficient memory on one of the devices specified for the gpu
+package
+
+E: Pair style vashishta/gpu requires atom IDs
+
+This is a requirement to use this potential.
+
+E: Pair style vashishta/gpu requires newton pair off
+
+See the newton command. This is a restriction to use this potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 346077e07119c4b3f5f45eb535f5ca698083ce30..8dd22022d8f7272d342cf6e86f36700e9086adf6 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -111,7 +111,6 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<0,0> >(0,nanglelist),*this);
}
}
- DeviceType::fence();
if (eflag_global) energy += ev.evdwl;
if (vflag_global) {
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index b01af92b5fddfdecf00ab2d00ec709a14c6a3741..b3c11c9a06c468be08f9ce2b2a29919c949ff475 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -110,7 +110,6 @@ void BondClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondClass2Compute<0,0> >(0,nbondlist),*this);
}
}
- //DeviceType::fence();
if (eflag_global) energy += ev.evdwl;
if (vflag_global) {
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
index cfc37bfa9f6e26afb65d97e985580d485bb65a91..025838340bbb6945b24e51c8bd185c72b1afa7d1 100644
--- a/src/KOKKOS/bond_fene_kokkos.cpp
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -125,7 +125,6 @@ void BondFENEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondFENECompute<0,0> >(0,nbondlist),*this);
}
}
- DeviceType::fence();
k_warning_flag.template modify<DeviceType>();
k_warning_flag.template sync<LMPHostType>();
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index 408f59c5632b87c6177f41d7b623dbc852370eee..da45c70d6c7739f08ad0fb559e6d9d7f768437c4 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -111,7 +111,6 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagBondHarmonicCompute<0,0> >(0,nbondlist),*this);
}
}
- //DeviceType::fence();
if (eflag_global) energy += ev.evdwl;
if (vflag_global) {
diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp
index 6a24591d6cbb66842df6cddefeef873f8f78203b..2ea67a1fb135a695a1e37b3c5d3e0de2ae82762e 100644
--- a/src/KOKKOS/compute_temp_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_kokkos.cpp
@@ -63,7 +63,6 @@ double ComputeTempKokkos<DeviceType>::compute_scalar()
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempScalar<1> >(0,nlocal),*this,t_kk);
else
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempScalar<0> >(0,nlocal),*this,t_kk);
- DeviceType::fence();
copymode = 0;
t = t_kk.t0; // could make this more efficient
@@ -118,7 +117,6 @@ void ComputeTempKokkos<DeviceType>::compute_vector()
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempVector<1> >(0,nlocal),*this,t_kk);
else
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempVector<0> >(0,nlocal),*this,t_kk);
- DeviceType::fence();
copymode = 0;
t[0] = t_kk.t0;
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index ee9e3d1244b0c4c22bddee191751471803c4a08e..a8a8aade604a001cc8e2499b2be9c06f74f500af 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -132,7 +132,6 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<0,0> >(0,ndihedrallist),*this);
}
}
- DeviceType::fence();
// error check
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index edfd1b3395ba909aec568fdd86d5867665efcad1..89e42c6f836a1f3fa9e502875332bffb8bb4cd08 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -159,7 +159,6 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralClass2Compute<0,0> >(0,ndihedrallist),*this);
}
}
- DeviceType::fence();
// error check
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index 8e222ad86083e762df7e698be81b6e080d42fcbf..e37d4d2ef5636b867e927da9421b06f959d0b093 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -121,7 +121,6 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<0,0> >(0,ndihedrallist),*this);
}
}
- DeviceType::fence();
// error check
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 0572dcedbecbfab7634285d2dff7b73ac967e008..fb0f329a91bb398bad243493e9d834ac3ab1aa8d 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -506,7 +506,6 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
Kokkos::parallel_for(nlocal,post_functor);
}
- DeviceType::fence();
if(tbiasflag == BIAS){
atomKK->sync(temperature->execution_space,temperature->datamask_read);
@@ -531,7 +530,6 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
// set total force zero in parallel on the device
FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
Kokkos::parallel_for(nlocal,zero_functor);
- DeviceType::fence();
}
// f is modified by both post_force and zero_force functors
atomKK->modified(execution_space,datamask_modify);
@@ -726,7 +724,6 @@ double FixLangevinKokkos<DeviceType>::compute_scalar()
k_flangevin.template sync<DeviceType>();
FixLangevinKokkosTallyEnergyFunctor<DeviceType> scalar_functor(this);
Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep);
- DeviceType::fence();
energy = 0.5*energy_onestep*update->dt;
}
@@ -770,7 +767,6 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
k_flangevin.template sync<DeviceType>();
FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
- DeviceType::fence();
energy += energy_onestep*update->dt;
}
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 2b55259365d5100ced33316ea81f272b49bdb0cc..fb03bf68c6308163a2126a0e9f9a2ec82f9139c2 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -495,7 +495,6 @@ void FixNHKokkos<DeviceType>::nh_v_press()
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_press<1> >(0,nlocal),*this);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_press<0> >(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
atomKK->modified(execution_space,V_MASK);
@@ -550,7 +549,6 @@ void FixNHKokkos<DeviceType>::nve_v()
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<1> >(0,nlocal),*this);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_v<0> >(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -595,7 +593,6 @@ void FixNHKokkos<DeviceType>::nve_x()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nve_x>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -631,7 +628,6 @@ void FixNHKokkos<DeviceType>::nh_v_temp()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixNH_nh_v_temp>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
atomKK->modified(execution_space,V_MASK);
diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index 4c041f85b0794a2f63ff2d803c27ed84db275b61..eb41443bab6c410044ad6a2f32a0cd7c3ee2feb0 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -76,7 +76,6 @@ void FixNVEKokkos<DeviceType>::initial_integrate(int vflag)
FixNVEKokkosInitialIntegrateFunctor<DeviceType,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
}
- DeviceType::fence();
}
template<class DeviceType>
@@ -133,7 +132,6 @@ void FixNVEKokkos<DeviceType>::final_integrate()
FixNVEKokkosFinalIntegrateFunctor<DeviceType,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
}
- DeviceType::fence();
// debug
//atomKK->sync(Host,datamask_read);
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 2e46b85fd2e7800b1883d0925f1285f061edc12e..5cafbd2ef3d2b1cf0626c7f736e33f4c02ec2e8f 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -234,12 +234,10 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
// compute_H
FixQEqReaxKokkosComputeHFunctor<DeviceType> computeH_functor(this);
Kokkos::parallel_scan(inum,computeH_functor);
- DeviceType::fence();
// init_matvec
FixQEqReaxKokkosMatVecFunctor<DeviceType> matvec_functor(this);
Kokkos::parallel_for(inum,matvec_functor);
- DeviceType::fence();
// comm->forward_comm_fix(this); //Dist_vector( s );
pack_flag = 2;
@@ -259,15 +257,12 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
// 1st cg solve over b_s, s
cg_solve1();
- DeviceType::fence();
// 2nd cg solve over b_t, t
cg_solve2();
- DeviceType::fence();
// calculate_Q();
calculate_q();
- DeviceType::fence();
copymode = 0;
@@ -354,7 +349,6 @@ void FixQEqReaxKokkos<DeviceType>::allocate_array()
const int ignum = atom->nlocal + atom->nghost;
FixQEqReaxKokkosZeroFunctor<DeviceType> zero_functor(this);
Kokkos::parallel_for(ignum,zero_functor);
- DeviceType::fence();
}
/* ---------------------------------------------------------------------- */
@@ -499,10 +493,8 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
// sparse_matvec( &H, x, q );
FixQEqReaxKokkosSparse12Functor<DeviceType> sparse12_functor(this);
Kokkos::parallel_for(inum,sparse12_functor);
- DeviceType::fence();
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
- DeviceType::fence();
if (neighflag == HALF) {
FixQEqReaxKokkosSparse13Functor<DeviceType,HALF> sparse13_functor(this);
Kokkos::parallel_for(inum,sparse13_functor);
@@ -513,7 +505,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
} else {
Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec1> (inum, teamsize), *this);
}
- DeviceType::fence();
if (neighflag != FULL) {
k_o.template modify<DeviceType>();
@@ -529,21 +520,17 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
F_FLOAT my_norm = 0.0;
FixQEqReaxKokkosNorm1Functor<DeviceType> norm1_functor(this);
Kokkos::parallel_reduce(inum,norm1_functor,my_norm);
- DeviceType::fence();
F_FLOAT norm_sqr = 0.0;
MPI_Allreduce( &my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
b_norm = sqrt(norm_sqr);
- DeviceType::fence();
// sig_new = parallel_dot( r, d, nn);
F_FLOAT my_dot = 0.0;
FixQEqReaxKokkosDot1Functor<DeviceType> dot1_functor(this);
Kokkos::parallel_reduce(inum,dot1_functor,my_dot);
- DeviceType::fence();
F_FLOAT dot_sqr = 0.0;
MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
F_FLOAT sig_new = dot_sqr;
- DeviceType::fence();
int loop;
const int loopmax = 200;
@@ -560,10 +547,8 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
// sparse_matvec( &H, d, q );
FixQEqReaxKokkosSparse22Functor<DeviceType> sparse22_functor(this);
Kokkos::parallel_for(inum,sparse22_functor);
- DeviceType::fence();
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
- DeviceType::fence();
if (neighflag == HALF) {
FixQEqReaxKokkosSparse23Functor<DeviceType,HALF> sparse23_functor(this);
Kokkos::parallel_for(inum,sparse23_functor);
@@ -574,7 +559,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
} else {
Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec2> (inum, teamsize), *this);
}
- DeviceType::fence();
if (neighflag != FULL) {
@@ -589,7 +573,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
my_dot = dot_sqr = 0.0;
FixQEqReaxKokkosDot2Functor<DeviceType> dot2_functor(this);
Kokkos::parallel_reduce(inum,dot2_functor,my_dot);
- DeviceType::fence();
MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
tmp = dot_sqr;
@@ -602,12 +585,10 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
my_dot = dot_sqr = 0.0;
FixQEqReaxKokkosPrecon1Functor<DeviceType> precon1_functor(this);
Kokkos::parallel_for(inum,precon1_functor);
- DeviceType::fence();
// preconditioning: p[j] = r[j] * Hdia_inv[j];
// sig_new = parallel_dot( r, p, nn);
FixQEqReaxKokkosPreconFunctor<DeviceType> precon_functor(this);
Kokkos::parallel_reduce(inum,precon_functor,my_dot);
- DeviceType::fence();
MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
sig_new = dot_sqr;
@@ -616,7 +597,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
// vector_sum( d, 1., p, beta, d, nn );
FixQEqReaxKokkosVecSum2Functor<DeviceType> vecsum2_functor(this);
Kokkos::parallel_for(inum,vecsum2_functor);
- DeviceType::fence();
}
if (loop >= loopmax && comm->me == 0) {
@@ -644,10 +624,8 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
// sparse_matvec( &H, x, q );
FixQEqReaxKokkosSparse32Functor<DeviceType> sparse32_functor(this);
Kokkos::parallel_for(inum,sparse32_functor);
- DeviceType::fence();
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
- DeviceType::fence();
if (neighflag == HALF) {
FixQEqReaxKokkosSparse33Functor<DeviceType,HALF> sparse33_functor(this);
Kokkos::parallel_for(inum,sparse33_functor);
@@ -658,7 +636,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
} else {
Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec3> (inum, teamsize), *this);
}
- DeviceType::fence();
if (neighflag != FULL) {
k_o.template modify<DeviceType>();
@@ -674,21 +651,17 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
F_FLOAT my_norm = 0.0;
FixQEqReaxKokkosNorm2Functor<DeviceType> norm2_functor(this);
Kokkos::parallel_reduce(inum,norm2_functor,my_norm);
- DeviceType::fence();
F_FLOAT norm_sqr = 0.0;
MPI_Allreduce( &my_norm, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
b_norm = sqrt(norm_sqr);
- DeviceType::fence();
// sig_new = parallel_dot( r, d, nn);
F_FLOAT my_dot = 0.0;
FixQEqReaxKokkosDot1Functor<DeviceType> dot1_functor(this);
Kokkos::parallel_reduce(inum,dot1_functor,my_dot);
- DeviceType::fence();
F_FLOAT dot_sqr = 0.0;
MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
F_FLOAT sig_new = dot_sqr;
- DeviceType::fence();
int loop;
const int loopmax = 200;
@@ -705,10 +678,8 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
// sparse_matvec( &H, d, q );
FixQEqReaxKokkosSparse22Functor<DeviceType> sparse22_functor(this);
Kokkos::parallel_for(inum,sparse22_functor);
- DeviceType::fence();
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
- DeviceType::fence();
if (neighflag == HALF) {
FixQEqReaxKokkosSparse23Functor<DeviceType,HALF> sparse23_functor(this);
Kokkos::parallel_for(inum,sparse23_functor);
@@ -719,7 +690,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
} else {
Kokkos::parallel_for(Kokkos::TeamPolicy <DeviceType, TagSparseMatvec2> (inum, teamsize), *this);
}
- DeviceType::fence();
if (neighflag != FULL) {
k_o.template modify<DeviceType>();
@@ -733,10 +703,8 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
my_dot = dot_sqr = 0.0;
FixQEqReaxKokkosDot2Functor<DeviceType> dot2_functor(this);
Kokkos::parallel_reduce(inum,dot2_functor,my_dot);
- DeviceType::fence();
MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
tmp = dot_sqr;
- DeviceType::fence();
alpha = sig_new / tmp;
@@ -747,12 +715,10 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
my_dot = dot_sqr = 0.0;
FixQEqReaxKokkosPrecon2Functor<DeviceType> precon2_functor(this);
Kokkos::parallel_for(inum,precon2_functor);
- DeviceType::fence();
// preconditioning: p[j] = r[j] * Hdia_inv[j];
// sig_new = parallel_dot( r, p, nn);
FixQEqReaxKokkosPreconFunctor<DeviceType> precon_functor(this);
Kokkos::parallel_reduce(inum,precon_functor,my_dot);
- DeviceType::fence();
MPI_Allreduce( &my_dot, &dot_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
sig_new = dot_sqr;
@@ -761,7 +727,6 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
// vector_sum( d, 1., p, beta, d, nn );
FixQEqReaxKokkosVecSum2Functor<DeviceType> vecsum2_functor(this);
Kokkos::parallel_for(inum,vecsum2_functor);
- DeviceType::fence();
}
if (loop >= loopmax && comm->me == 0) {
@@ -786,7 +751,6 @@ void FixQEqReaxKokkos<DeviceType>::calculate_q()
sum = sum_all = 0.0;
FixQEqReaxKokkosVecAcc1Functor<DeviceType> vecacc1_functor(this);
Kokkos::parallel_reduce(inum,vecacc1_functor,sum);
- DeviceType::fence();
MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world );
const F_FLOAT s_sum = sum_all;
@@ -794,7 +758,6 @@ void FixQEqReaxKokkos<DeviceType>::calculate_q()
sum = sum_all = 0.0;
FixQEqReaxKokkosVecAcc2Functor<DeviceType> vecacc2_functor(this);
Kokkos::parallel_reduce(inum,vecacc2_functor,sum);
- DeviceType::fence();
MPI_Allreduce(&sum, &sum_all, 1, MPI_DOUBLE, MPI_SUM, world );
const F_FLOAT t_sum = sum_all;
@@ -804,7 +767,6 @@ void FixQEqReaxKokkos<DeviceType>::calculate_q()
// q[i] = s[i] - u * t[i];
FixQEqReaxKokkosCalculateQFunctor<DeviceType> calculateQ_functor(this);
Kokkos::parallel_for(inum,calculateQ_functor);
- DeviceType::fence();
pack_flag = 4;
//comm->forward_comm_fix( this ); //Dist_vector( atom->q );
diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
index ce84de30cb2eaf83cf8230e916f82ef19754de33..8b778ecf650e582b53dd757e460e0e937e115f34 100644
--- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
@@ -48,7 +48,7 @@ FixReaxCSpeciesKokkos::FixReaxCSpeciesKokkos(LAMMPS *lmp, int narg, char **arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
-
+
// NOTE: Could improve performance if a Kokkos version of ComputeSpecAtom is added
datamask_read = X_MASK | V_MASK | Q_MASK | MASK_MASK;
@@ -116,35 +116,30 @@ void FixReaxCSpeciesKokkos::FindMolecule()
done = 1;
for (ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- if (!(mask[i] & groupbit)) continue;
+ i = ilist[ii];
+ if (!(mask[i] & groupbit)) continue;
- itype = atom->type[i];
+ itype = atom->type[i];
for (jj = 0; jj < MAXSPECBOND; jj++) {
- j = reaxc->tmpid[i][jj];
+ j = reaxc->tmpid[i][jj];
- if (j < i) continue;
- if (!(mask[j] & groupbit)) continue;
+ if ((j == 0) && (j < i)) continue;
+ if (!(mask[j] & groupbit)) continue;
- if (clusterID[i] == clusterID[j] && PBCconnected[i] == PBCconnected[j]
- && x0[i].x == x0[j].x && x0[i].y == x0[j].y && x0[i].z == x0[j].z) continue;
+ if (clusterID[i] == clusterID[j]
+ && x0[i].x == x0[j].x && x0[i].y == x0[j].y && x0[i].z == x0[j].z) continue;
jtype = atom->type[j];
- bo_cut = BOCut[itype][jtype];
- bo_tmp = spec_atom[i][jj+7];
+ bo_cut = BOCut[itype][jtype];
+ bo_tmp = spec_atom[i][jj+7];
- if (bo_tmp > bo_cut) {
+ if (bo_tmp > bo_cut) {
clusterID[i] = clusterID[j] = MIN(clusterID[i], clusterID[j]);
- PBCconnected[i] = PBCconnected[j] = MAX(PBCconnected[i], PBCconnected[j]);
x0[i] = x0[j] = chAnchor(x0[i], x0[j]);
- if ((fabs(spec_atom[i][1] - spec_atom[j][1]) > reaxc->control->bond_cut)
- || (fabs(spec_atom[i][2] - spec_atom[j][2]) > reaxc->control->bond_cut)
- || (fabs(spec_atom[i][3] - spec_atom[j][3]) > reaxc->control->bond_cut))
- PBCconnected[i] = PBCconnected[j] = 1;
- done = 0;
- }
- }
+ done = 0;
+ }
+ }
}
if (!done) change = 1;
if (done) break;
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 27f7d100fa57f0a86ddc3c311f6f3b4a98cd6d5d..5e26ef3610535a74b9e24ba2fc9f9c9822589c04 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -108,7 +108,6 @@ void FixSetForceKokkos<DeviceType>::post_force(int vflag)
if (varflag == CONSTANT) {
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixSetForceConstant>(0,nlocal),*this,foriginal_kk);
- DeviceType::fence();
copymode = 0;
// variable force, wrap with clear/add
@@ -138,7 +137,6 @@ void FixSetForceKokkos<DeviceType>::post_force(int vflag)
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixSetForceNonConstant>(0,nlocal),*this,foriginal_kk);
- DeviceType::fence();
copymode = 0;
}
diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
index 55be7e5cd7c5c86335a0a8208cbf8ca39005c520..cd7a2c59b78ae84c3c0ae58f34c3998705b442d1 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
@@ -79,7 +79,6 @@ void FixWallReflectKokkos<DeviceType>::post_integrate()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixWallReflectPostIntegrate>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
}
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index 25bd2c732f6621278661e3fb891338a263992466..c2cb7dfe2bf55df1f64988abe60a152d42984654 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -140,7 +140,6 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2Compute<0,0> >(0,nimproperlist),*this);
}
}
- DeviceType::fence();
if (eflag_global) energy += ev.evdwl;
// error check
@@ -165,7 +164,6 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperClass2AngleAngle<0,0> >(0,nimproperlist),*this);
}
}
- DeviceType::fence();
if (eflag_global) energy += ev.evdwl;
if (vflag_global) {
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index 9c99b35bd9ec374953985eeec173dcea58d40c76..1e58e18c5189766dad20958c535f0eb123169950 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -128,7 +128,6 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagImproperHarmonicCompute<0,0> >(0,nimproperlist),*this);
}
}
- //DeviceType::fence();
// error check
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 3614a82cfed29a3e9d55988a0c57c553ad37aeea..b7b550369d26efadaf1d2ff69671d00409f2f6d2 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -287,12 +287,12 @@ int NeighborKokkosExecute<DeviceType>::exclusion(const int &i,const int &j,
if (nex_mol) {
for (m = 0; m < nex_mol; m++)
- if (ex_mol_intra[m]) { // intra-chain: exclude i-j pair if on same molecule
+ if (ex_mol_intra[m]) { // intra-chain: exclude i-j pair if on same molecule
if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
- molecule[i] == molecule[j]) return 1;
- } else // exclude i-j pair if on different molecules
- if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
- molecule[i] != molecule[j]) return 1;
+ molecule[i] == molecule[j]) return 1;
+ } else // exclude i-j pair if on different molecules
+ if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
+ molecule[i] != molecule[j]) return 1;
}
return 0;
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 52cdfe0d53bdfde4c5aa2cf6dab82c78209609da..8e81c576186c76130487b2d6d1cb1897826d3c23 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -385,7 +385,7 @@ struct NPairKokkosBuildFunctor {
}
#ifdef KOKKOS_HAVE_CUDA
__device__ inline
-
+
void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
c.template build_ItemCuda<HALF_NEIGH,GHOST_NEWTON,TRI>(dev);
}
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index 45c320bc516fcfd13816a6dfe809ec7296d035c5..76c701213d623303f354c3e8536ef85e121e951b 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -409,7 +409,6 @@ int PairEAMAlloyKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_i
iswap = iswap_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMAlloyPackForwardComm>(0,n),*this);
- DeviceType::fence();
return n;
}
@@ -428,7 +427,6 @@ void PairEAMAlloyKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first
first = first_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMAlloyUnpackForwardComm>(0,n),*this);
- DeviceType::fence();
}
template<class DeviceType>
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index b9fa82740aeb0d59bba5e1c5d5d9f6e762292941..9b565f8edee1b7df915f220b78d2e932d353417c 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -133,7 +133,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSInitialize>(0,nall),*this);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSInitialize>(0,nlocal),*this);
- DeviceType::fence();
// loop over neighbors of my atoms
@@ -156,7 +155,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelA<HALFTHREAD,0> >(0,inum),*this);
}
}
- DeviceType::fence();
// communicate and sum densities (on the host)
@@ -174,7 +172,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelB<1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelB<0> >(0,inum),*this);
- DeviceType::fence();
} else if (neighflag == FULL) {
@@ -184,7 +181,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelAB<1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairEAMFSKernelAB<0> >(0,inum),*this);
- DeviceType::fence();
}
if (eflag) {
@@ -239,7 +235,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}
}
- DeviceType::fence();
if (eflag_global) eng_vdwl += ev.evdwl;
if (vflag_global) {
@@ -414,7 +409,6 @@ int PairEAMFSKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_
iswap = iswap_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMFSPackForwardComm>(0,n),*this);
- DeviceType::fence();
return n;
}
@@ -433,7 +427,6 @@ void PairEAMFSKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in
first = first_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMFSUnpackForwardComm>(0,n),*this);
- DeviceType::fence();
}
template<class DeviceType>
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index e4128de72265b609e9d86723d8acc9100e446346..7be8e54605fc0443d92eb64f32598b50ef2bf38e 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -409,7 +409,6 @@ int PairEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d
iswap = iswap_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMPackForwardComm>(0,n),*this);
- DeviceType::fence();
return n;
}
@@ -428,7 +427,6 @@ void PairEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in,
first = first_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairEAMUnpackForwardComm>(0,n),*this);
- DeviceType::fence();
}
template<class DeviceType>
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 59369b5e082c3b383012670da52697f98e7a0163..6082c932874f314183370fbb9023b3d091b506e6 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -731,7 +731,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputePolar<HALFTHREAD,0> >(0,inum),*this);
}
- DeviceType::fence();
ev_all += ev;
pvector[13] = ev.ecoul;
@@ -771,7 +770,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeLJCoulomb<FULL,0> >(0,inum),*this);
}
}
- DeviceType::fence();
ev_all += ev;
pvector[10] = ev.evdwl;
pvector[11] = ev.ecoul;
@@ -800,7 +798,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// zero
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZero>(0,nmax),*this);
- DeviceType::fence();
if (neighflag == HALF)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALF> >(0,ignum),*this);
@@ -808,7 +805,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf_LessAtomics<HALFTHREAD> >(0,ignum),*this);
else //(neighflag == FULL)
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsFull>(0,ignum),*this);
- DeviceType::fence();
k_resize_bo.modify<DeviceType>();
k_resize_bo.sync<LMPHostType>();
@@ -827,15 +823,11 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Bond order
if (neighflag == HALF) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
- DeviceType::fence();
} else if (neighflag == HALFTHREAD) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1_LessAtomics>(0,ignum),*this);
- DeviceType::fence();
}
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder2>(0,ignum),*this);
- DeviceType::fence();
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder3>(0,ignum),*this);
- DeviceType::fence();
// Bond energy
if (neighflag == HALF) {
@@ -843,7 +835,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALF,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALF,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
pvector[0] = ev.evdwl;
} else { //if (neighflag == HALFTHREAD) {
@@ -851,7 +842,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALFTHREAD,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond1<HALFTHREAD,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
pvector[0] = ev.evdwl;
}
@@ -859,21 +849,17 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Multi-body corrections
if (neighflag == HALF) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti1<HALF,0> >(0,inum),*this);
- DeviceType::fence();
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALF,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALF,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
} else { //if (neighflag == HALFTHREAD) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti1<HALFTHREAD,0> >(0,inum),*this);
- DeviceType::fence();
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALFTHREAD,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeMulti2<HALFTHREAD,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
}
pvector[2] = ev.ereax[0];
@@ -887,14 +873,12 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALF,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALF,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
} else { //if (neighflag == HALFTHREAD) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALFTHREAD,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeAngular<HALFTHREAD,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
}
pvector[4] = ev.ereax[3];
@@ -908,14 +892,12 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALF,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALF,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
} else { //if (neighflag == HALFTHREAD) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALFTHREAD,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeTorsion<HALFTHREAD,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
}
pvector[8] = ev.ereax[6];
@@ -929,14 +911,12 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALF,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALF,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
} else { //if (neighflag == HALFTHREAD) {
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALFTHREAD,1> >(0,inum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeHydrogen<HALFTHREAD,0> >(0,inum),*this);
- DeviceType::fence();
ev_all += ev;
}
}
@@ -946,22 +926,18 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Bond force
if (neighflag == HALF) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALF> >(0,ignum),*this);
- DeviceType::fence();
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALF,1> >(0,ignum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALF,0> >(0,ignum),*this);
- DeviceType::fence();
ev_all += ev;
pvector[0] += ev.evdwl;
} else { //if (neighflag == HALFTHREAD) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxUpdateBond<HALFTHREAD> >(0,ignum),*this);
- DeviceType::fence();
if (evflag)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALFTHREAD,1> >(0,ignum),*this,ev);
else
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeBond2<HALFTHREAD,0> >(0,ignum),*this);
- DeviceType::fence();
ev_all += ev;
pvector[0] += ev.evdwl;
}
@@ -3945,11 +3921,9 @@ void PairReaxCKokkos<DeviceType>::ev_setup(int eflag, int vflag)
if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
if (eflag_atom) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZeroEAtom>(0,maxeatom),*this);
- DeviceType::fence();
}
if (vflag_atom) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxZeroVAtom>(0,maxvatom),*this);
- DeviceType::fence();
}
// if vflag_global = 2 and pair::compute() calls virial_fdotr_compute()
@@ -4002,7 +3976,6 @@ void PairReaxCKokkos<DeviceType>::FindBond(int &numbonds)
{
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondZero>(0,nmax),*this);
- DeviceType::fence();
bo_cut_bond = control->bg_cut;
@@ -4017,7 +3990,6 @@ void PairReaxCKokkos<DeviceType>::FindBond(int &numbonds)
numbonds = 0;
PairReaxCKokkosFindBondFunctor<DeviceType> find_bond_functor(this);
Kokkos::parallel_reduce(inum,find_bond_functor,numbonds);
- DeviceType::fence();
copymode = 0;
}
@@ -4076,7 +4048,6 @@ void PairReaxCKokkos<DeviceType>::PackBondBuffer(DAT::tdual_ffloat_1d k_buf, int
nlocal = atomKK->nlocal;
PairReaxCKokkosPackBondBufferFunctor<DeviceType> pack_bond_buffer_functor(this);
Kokkos::parallel_scan(nlocal,pack_bond_buffer_functor);
- DeviceType::fence();
copymode = 0;
k_buf.modify<DeviceType>();
@@ -4135,11 +4106,9 @@ void PairReaxCKokkos<DeviceType>::FindBondSpecies()
{
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondSpeciesZero>(0,nmax),*this);
- DeviceType::fence();
nlocal = atomKK->nlocal;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxFindBondSpecies>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
// NOTE: Could improve performance if a Kokkos version of ComputeSpecAtom is added
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 3ad7334d2f55c982e54e410357c7f3deb445d534..bd3ed3644f53373305a995382144a6d5c27a5432 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -403,17 +403,14 @@ void PPPMKokkos<DeviceType>::setup()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup1>(nxlo_fft,nxhi_fft+1),*this);
- DeviceType::fence();
copymode = 0;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup2>(nylo_fft,nyhi_fft+1),*this);
- DeviceType::fence();
copymode = 0;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup3>(nzlo_fft,nzhi_fft+1),*this);
- DeviceType::fence();
copymode = 0;
// merge three outer loops into one for better threading
@@ -425,7 +422,6 @@ void PPPMKokkos<DeviceType>::setup()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup4>(0,inum_fft),*this);
- DeviceType::fence();
copymode = 0;
compute_gf_ik();
@@ -753,7 +749,6 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag)
if (eflag_atom) {
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_self1>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
//for (i = nlocal; i < ntotal; i++) d_eatom[i] *= 0.5*qscale;
}
@@ -761,7 +756,6 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag)
if (vflag_atom) {
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_self2>(0,ntotal),*this);
- DeviceType::fence();
copymode = 0;
}
}
@@ -1415,7 +1409,6 @@ void PPPMKokkos<DeviceType>::compute_gf_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_compute_gf_ik>(0,inum_fft),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -1495,7 +1488,6 @@ void PPPMKokkos<DeviceType>::compute_gf_ik_triclinic()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_compute_gf_ik_triclinic>(nzlo_fft,nzhi_fft+1),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -1588,7 +1580,6 @@ void PPPMKokkos<DeviceType>::particle_map()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_particle_map>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
k_flag.template modify<DeviceType>();
@@ -1641,7 +1632,6 @@ void PPPMKokkos<DeviceType>::make_rho()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_zero>(0,inum_out),*this);
- DeviceType::fence();
copymode = 0;
// loop over my charges, add their contribution to nearby grid points
@@ -1654,7 +1644,6 @@ void PPPMKokkos<DeviceType>::make_rho()
#ifdef KOKKOS_HAVE_CUDA
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_atomic>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
#else
ix = nxhi_out-nxlo_out + 1;
@@ -1663,7 +1652,6 @@ void PPPMKokkos<DeviceType>::make_rho()
copymode = 1;
Kokkos::TeamPolicy<DeviceType, TagPPPM_make_rho> config(lmp->kokkos->num_threads,1);
Kokkos::parallel_for(config,*this);
- DeviceType::fence();
copymode = 0;
#endif
}
@@ -1794,7 +1782,6 @@ void PPPMKokkos<DeviceType>::brick2fft()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_brick2fft>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
k_density_fft.template modify<DeviceType>();
@@ -1842,7 +1829,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik1>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work1.template modify<DeviceType>();
@@ -1862,14 +1848,12 @@ void PPPMKokkos<DeviceType>::poisson_ik()
if (vflag_global) {
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik2>(0,nfft),*this,ev);
- DeviceType::fence();
copymode = 0;
for (j = 0; j < 6; j++) virial[j] += ev.v[j];
energy += ev.ecoul;
} else {
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik3>(0,nfft),*this,ev);
- DeviceType::fence();
copymode = 0;
energy += ev.ecoul;
}
@@ -1880,7 +1864,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik4>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
// extra FFTs for per-atomKK energy/virial
@@ -1914,7 +1897,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik5>(0,inum_fft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -1926,7 +1908,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik6>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
@@ -1934,7 +1915,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik7>(0,inum_fft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -1946,14 +1926,12 @@ void PPPMKokkos<DeviceType>::poisson_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik8>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
// z direction gradient
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik9>(0,inum_fft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -1965,7 +1943,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik10>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -2215,7 +2192,6 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
if (eflag_atom) {
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom1>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -2227,7 +2203,6 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom2>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -2238,7 +2213,6 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom3>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -2250,13 +2224,11 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom4>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom5>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -2268,13 +2240,11 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom6>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom7>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -2286,12 +2256,10 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom8>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom9>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -2303,13 +2271,11 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom10>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom11>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -2321,13 +2287,11 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom12>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom13>(0,nfft),*this);
- DeviceType::fence();
copymode = 0;
k_work2.template modify<DeviceType>();
@@ -2339,7 +2303,6 @@ void PPPMKokkos<DeviceType>::poisson_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_peratom14>(0,inum_inout),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -2545,7 +2508,6 @@ void PPPMKokkos<DeviceType>::fieldforce_ik()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_fieldforce_ik>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -2606,7 +2568,6 @@ void PPPMKokkos<DeviceType>::fieldforce_peratom()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_fieldforce_peratom>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -2682,12 +2643,10 @@ void PPPMKokkos<DeviceType>::pack_forward_kokkos(int flag, Kokkos::DualView<FFT_
if (flag == FORWARD_IK) {
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_forward1>(0,nlist),*this);
- DeviceType::fence();
copymode = 0;
} else if (flag == FORWARD_IK_PERATOM) {
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_forward2>(0,nlist),*this);
- DeviceType::fence();
copymode = 0;
}
}
@@ -2740,12 +2699,10 @@ void PPPMKokkos<DeviceType>::unpack_forward_kokkos(int flag, Kokkos::DualView<FF
if (flag == FORWARD_IK) {
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_forward1>(0,nlist),*this);
- DeviceType::fence();
copymode = 0;
} else if (flag == FORWARD_IK_PERATOM) {
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_forward2>(0,nlist),*this);
- DeviceType::fence();
copymode = 0;
}
}
@@ -2798,7 +2755,6 @@ void PPPMKokkos<DeviceType>::pack_reverse_kokkos(int flag, Kokkos::DualView<FFT_
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_pack_reverse>(0,nlist),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -2829,7 +2785,6 @@ void PPPMKokkos<DeviceType>::unpack_reverse_kokkos(int flag, Kokkos::DualView<FF
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_reverse>(0,nlist),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -2989,7 +2944,6 @@ void PPPMKokkos<DeviceType>::slabcorr()
double dipole = 0.0;
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr1>(0,nlocal),*this,dipole);
- DeviceType::fence();
copymode = 0;
// sum local contributions to get global dipole moment
@@ -3003,7 +2957,6 @@ void PPPMKokkos<DeviceType>::slabcorr()
if (eflag_atom || fabs(qsum) > SMALL) {
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr2>(0,nlocal),*this,dipole_r2);
- DeviceType::fence();
copymode = 0;
// sum local contributions
@@ -3027,7 +2980,6 @@ void PPPMKokkos<DeviceType>::slabcorr()
efact = qscale * MY_2PI/volume;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr3>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -3037,7 +2989,6 @@ void PPPMKokkos<DeviceType>::slabcorr()
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_slabcorr4>(0,nlocal),*this);
- DeviceType::fence();
copymode = 0;
}
@@ -3081,7 +3032,6 @@ int PPPMKokkos<DeviceType>::timing_1d(int n, double &time1d)
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_timing_zero>(0,2*nfft_both),*this);
- DeviceType::fence();
copymode = 0;
MPI_Barrier(world);
@@ -3119,7 +3069,6 @@ int PPPMKokkos<DeviceType>::timing_3d(int n, double &time3d)
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_timing_zero>(0,2*nfft_both),*this);
- DeviceType::fence();
copymode = 0;
MPI_Barrier(world);
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index fd318fd75bd56052e23d458e26c7c60f8fd26a7e..d2a6b801fc58d2f515b8fc3cf5c7adf16d0307c4 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -126,7 +126,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
int order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6);
int ni;
- double *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
+ double *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
inum = list->inum;
@@ -158,7 +158,6 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
hneigh[i][0] = iH1;
hneigh[i][1] = iH2;
hneigh[i][2] = 1;
-
} else {
iH1 = hneigh[i][0];
iH2 = hneigh[i][1];
@@ -191,22 +190,22 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
r2inv = 1.0/rsq;
if (order6) { // long-range lj
if (!ndisptablebits || rsq <= tabinnerdispsq) {
- register double rn = r2inv*r2inv*r2inv;
- register double x2 = g2*rsq, a2 = 1.0/x2;
- x2 = a2*exp(-x2)*lj4i[jtype];
- if (ni == 0) {
- forcelj =
- (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
- if (eflag)
- evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
- }
- else { // special case
- register double f = special_lj[ni], t = rn*(1.0-f);
- forcelj = f*(rn *= rn)*lj1i[jtype]-
- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
- if (eflag)
- evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
- }
+ register double rn = r2inv*r2inv*r2inv;
+ register double x2 = g2*rsq, a2 = 1.0/x2;
+ x2 = a2*exp(-x2)*lj4i[jtype];
+ if (ni == 0) {
+ forcelj =
+ (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
+ if (eflag)
+ evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
+ }
+ else { // special case
+ register double f = special_lj[ni], t = rn*(1.0-f);
+ forcelj = f*(rn *= rn)*lj1i[jtype]-
+ g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
+ if (eflag)
+ evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
+ }
}
else { // table real space
register union_int_float_t disp_t;
@@ -224,31 +223,31 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
- }
- else { // cut lj
- register double rn = r2inv*r2inv*r2inv;
- if (ni == 0) {
- forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
- }
- else { // special case
- register double f = special_lj[ni];
- forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
- if (eflag)
- evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
- }
+ }
+ else { // cut lj
+ register double rn = r2inv*r2inv*r2inv;
+ if (ni == 0) {
+ forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
+ }
+ else { // special case
+ register double f = special_lj[ni];
+ forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ if (eflag)
+ evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
+ }
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ f[i][0] += delx*forcelj;
+ f[i][1] += dely*forcelj;
+ f[i][2] += delz*forcelj;
+ f[j][0] -= delx*forcelj;
+ f[j][1] -= dely*forcelj;
+ f[j][2] -= delz*forcelj;
if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,forcelj,delx,dely,delz);
+ evdwl,0.0,forcelj,delx,dely,delz);
}
@@ -257,7 +256,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh[j][0] < 0) {
jH1 = atom->map(tag[j] + 1);
jH2 = atom->map(tag[j] + 2);
@@ -272,7 +271,6 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
hneigh[j][0] = jH1;
hneigh[j][1] = jH2;
hneigh[j][2] = 1;
-
} else {
jH1 = hneigh[j][0];
jH2 = hneigh[j][1];
@@ -282,63 +280,63 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
}
}
x2 = newsite[j];
- } else x2 = x[j];
- delx = x1[0] - x2[0];
- dely = x1[1] - x2[1];
- delz = x1[2] - x2[2];
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1[0] - x2[0];
+ dely = x1[1] - x2[1];
+ delz = x1[2] - x2[2];
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && order1) {
- r2inv = 1.0 / rsq;
- if (!ncoultablebits || rsq <= tabinnersq) {
- r = sqrt(rsq);
- grij = g_ewald * r;
- expm2 = exp(-grij*grij);
- t = 1.0 / (1.0 + EWALD_P*grij);
- erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
- prefactor = qqrd2e * qtmp*q[j]/r;
- forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
- if (factor_coul < 1.0) {
- forcecoul -= (1.0-factor_coul)*prefactor;
- }
- } else {
- union_int_float_t rsq_lookup;
- rsq_lookup.f = rsq;
- itable = rsq_lookup.i & ncoulmask;
- itable >>= ncoulshiftbits;
- fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
- table = ftable[itable] + fraction*dftable[itable];
- forcecoul = qtmp*q[j] * table;
- if (factor_coul < 1.0) {
- table = ctable[itable] + fraction*dctable[itable];
- prefactor = qtmp*q[j] * table;
- forcecoul -= (1.0-factor_coul)*prefactor;
- }
- }
-
- cforce = forcecoul * r2inv;
-
- //if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ r2inv = 1.0 / rsq;
+ if (!ncoultablebits || rsq <= tabinnersq) {
+ r = sqrt(rsq);
+ grij = g_ewald * r;
+ expm2 = exp(-grij*grij);
+ t = 1.0 / (1.0 + EWALD_P*grij);
+ erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+ prefactor = qqrd2e * qtmp*q[j]/r;
+ forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+ if (factor_coul < 1.0) {
+ forcecoul -= (1.0-factor_coul)*prefactor;
+ }
+ } else {
+ union_int_float_t rsq_lookup;
+ rsq_lookup.f = rsq;
+ itable = rsq_lookup.i & ncoulmask;
+ itable >>= ncoulshiftbits;
+ fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+ table = ftable[itable] + fraction*dftable[itable];
+ forcecoul = qtmp*q[j] * table;
+ if (factor_coul < 1.0) {
+ table = ctable[itable] + fraction*dctable[itable];
+ prefactor = qtmp*q[j] * table;
+ forcecoul -= (1.0-factor_coul)*prefactor;
+ }
+ }
+
+ cforce = forcecoul * r2inv;
- // if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
+ //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ // evdwl,0.0,cforce,delx,dely,delz);
- n = 0;
+ // if i,j are not O atoms, force is applied directly
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ n = 0;
key = 0;
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
+ if (itype != typeO) {
+ f[i][0] += delx * cforce;
+ f[i][1] += dely * cforce;
+ f[i][2] += delz * cforce;
if (vflag) {
v[0] = x[i][0] * delx * cforce;
@@ -348,9 +346,9 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
v[4] = x[i][0] * delz * cforce;
v[5] = x[i][1] * delz * cforce;
}
- vlist[n++] = i;
+ vlist[n++] = i;
- } else {
+ } else {
key += 1;
fd[0] = delx*cforce;
fd[1] = dely*cforce;
@@ -376,42 +374,42 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
f[iH2][1] += fH[1];
f[iH2][2] += fH[2];
- if (vflag) {
+ if (vflag) {
xH1 = x[iH1];
xH2 = x[iH2];
- v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
- }
- vlist[n++] = i;
- vlist[n++] = iH1;
- vlist[n++] = iH2;
- }
-
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
-
- if (vflag) {
- v[0] -= x[j][0] * delx * cforce;
- v[1] -= x[j][1] * dely * cforce;
- v[2] -= x[j][2] * delz * cforce;
- v[3] -= x[j][0] * dely * cforce;
- v[4] -= x[j][0] * delz * cforce;
- v[5] -= x[j][1] * delz * cforce;
+ v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+ v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+ v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+ v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+ v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+ v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+ }
+ vlist[n++] = i;
+ vlist[n++] = iH1;
+ vlist[n++] = iH2;
+ }
+
+ if (jtype != typeO) {
+ f[j][0] -= delx * cforce;
+ f[j][1] -= dely * cforce;
+ f[j][2] -= delz * cforce;
+
+ if (vflag) {
+ v[0] -= x[j][0] * delx * cforce;
+ v[1] -= x[j][1] * dely * cforce;
+ v[2] -= x[j][2] * delz * cforce;
+ v[3] -= x[j][0] * dely * cforce;
+ v[4] -= x[j][0] * delz * cforce;
+ v[5] -= x[j][1] * delz * cforce;
}
- vlist[n++] = j;
+ vlist[n++] = j;
- } else {
+ } else {
key += 2;
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ fd[0] = -delx*cforce;
+ fd[1] = -dely*cforce;
+ fd[2] = -delz*cforce;
fO[0] = fd[0]*(1 - alpha);
fO[1] = fd[1]*(1 - alpha);
@@ -421,45 +419,45 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
fH[1] = 0.5 * alpha * fd[1];
fH[2] = 0.5 * alpha * fd[2];
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ f[j][0] += fO[0];
+ f[j][1] += fO[1];
+ f[j][2] += fO[2];
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[jH1][0] += fH[0];
+ f[jH1][1] += fH[1];
+ f[jH1][2] += fH[2];
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH2][0] += fH[0];
+ f[jH2][1] += fH[1];
+ f[jH2][2] += fH[2];
- if (vflag) {
+ if (vflag) {
xH1 = x[jH1];
xH2 = x[jH2];
- v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+ v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+ v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+ v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+ v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+ v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+ v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
}
vlist[n++] = j;
- vlist[n++] = jH1;
- vlist[n++] = jH2;
- }
-
- if (eflag) {
- if (!ncoultablebits || rsq <= tabinnersq)
- ecoul = prefactor*erfc;
- else {
- table = etable[itable] + fraction*detable[itable];
- ecoul = qtmp*q[j] * table;
- }
- if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+ vlist[n++] = jH1;
+ vlist[n++] = jH2;
+ }
+
+ if (eflag) {
+ if (!ncoultablebits || rsq <= tabinnersq)
+ ecoul = prefactor*erfc;
+ else {
+ table = etable[itable] + fraction*detable[itable];
+ ecoul = qtmp*q[j] * table;
+ }
+ if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (evflag) ev_tally_tip4p(key,vlist,v,ecoul,alpha);
- }
+ }
}
}
}
@@ -473,7 +471,7 @@ void PairLJLongTIP4PLong::compute_inner()
int iH1,iH2,jH1,jH2;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
double r2inv,forcecoul,forcelj,cforce;
- double fO[3],fH[3],fd[3];// f1[3];
+ double fO[3],fH[3],fd[3];
double *x1,*x2;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq, qri;
@@ -534,14 +532,19 @@ void PairLJLongTIP4PLong::compute_inner()
itype = type[i];
if (itype == typeO && order1) {
if (hneigh[i][0] < 0) {
- hneigh[i][0] = iH1 = atom->map(tag[i] + 1);
- hneigh[i][1] = iH2 = atom->map(tag[i] + 2);
- hneigh[i][2] = 1;
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set iH1,iH2 to closest image to O
+ iH1 = domain->closest_image(i,iH1);
+ iH2 = domain->closest_image(i,iH2);
compute_newsite(x[i],x[iH1],x[iH2],newsite[i]);
+ hneigh[i][0] = iH1;
+ hneigh[i][1] = iH2;
+ hneigh[i][2] = 1;
} else {
iH1 = hneigh[i][0];
iH2 = hneigh[i][1];
@@ -570,12 +573,12 @@ void PairLJLongTIP4PLong::compute_inner()
if (rsq < cut_ljsq[itype][jtype] && rsq < cut_out_off_sq ) { // lj
r2inv = 1.0/rsq;
- register double rn = r2inv*r2inv*r2inv;
- if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
- register double f = special_lj[ni];
- forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
- }
+ register double rn = r2inv*r2inv*r2inv;
+ if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ else { // special case
+ register double f = special_lj[ni];
+ forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ }
if (rsq > cut_out_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
@@ -583,12 +586,12 @@ void PairLJLongTIP4PLong::compute_inner()
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ f[i][0] += delx*forcelj;
+ f[i][1] += dely*forcelj;
+ f[i][2] += delz*forcelj;
+ f[j][0] -= delx*forcelj;
+ f[j][1] -= dely*forcelj;
+ f[j][2] -= delz*forcelj;
}
@@ -597,16 +600,21 @@ void PairLJLongTIP4PLong::compute_inner()
if (rsq < cut_coulsqplus && order1) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh[j][0] < 0) {
- hneigh[j][0] = jH1 = atom->map(tag[j] + 1);
- hneigh[j][1] = jH2 = atom->map(tag[j] + 2);
- hneigh[j][2] = 1;
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set jH1,jH2 to closest image to O
+ jH1 = domain->closest_image(j,jH1);
+ jH2 = domain->closest_image(j,jH2);
compute_newsite(x[j],x[jH1],x[jH2],newsite[j]);
+ hneigh[j][0] = jH1;
+ hneigh[j][1] = jH2;
+ hneigh[j][2] = 1;
} else {
jH1 = hneigh[j][0];
jH2 = hneigh[j][1];
@@ -616,17 +624,17 @@ void PairLJLongTIP4PLong::compute_inner()
}
}
x2 = newsite[j];
- } else x2 = x[j];
- delx = x1[0] - x2[0];
- dely = x1[1] - x2[1];
- delz = x1[2] - x2[2];
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1[0] - x2[0];
+ dely = x1[1] - x2[1];
+ delz = x1[2] - x2[2];
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && rsq < cut_out_off_sq) {
- r2inv = 1.0 / rsq;
+ r2inv = 1.0 / rsq;
qri = qqrd2e*qtmp;
if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
else {
@@ -638,25 +646,25 @@ void PairLJLongTIP4PLong::compute_inner()
forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
- cforce = forcecoul * r2inv;
+ cforce = forcecoul * r2inv;
- //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ //if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
- // if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
-
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
+ // if i,j are not O atoms, force is applied directly
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ if (itype != typeO) {
+ f[i][0] += delx * cforce;
+ f[i][1] += dely * cforce;
+ f[i][2] += delz * cforce;
- } else {
+ } else {
fd[0] = delx*cforce;
fd[1] = dely*cforce;
fd[2] = delz*cforce;
@@ -682,15 +690,15 @@ void PairLJLongTIP4PLong::compute_inner()
f[iH2][2] += fH[2];
}
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
+ if (jtype != typeO) {
+ f[j][0] -= delx * cforce;
+ f[j][1] -= dely * cforce;
+ f[j][2] -= delz * cforce;
- } else {
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ } else {
+ fd[0] = -delx*cforce;
+ fd[1] = -dely*cforce;
+ fd[2] = -delz*cforce;
fO[0] = fd[0]*(1 - alpha);
fO[1] = fd[1]*(1 - alpha);
@@ -700,19 +708,19 @@ void PairLJLongTIP4PLong::compute_inner()
fH[1] = 0.5 * alpha * fd[1];
fH[2] = 0.5 * alpha * fd[2];
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ f[j][0] += fO[0];
+ f[j][1] += fO[1];
+ f[j][2] += fO[2];
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[jH1][0] += fH[0];
+ f[jH1][1] += fH[1];
+ f[jH1][2] += fH[2];
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH2][0] += fH[0];
+ f[jH2][1] += fH[1];
+ f[jH2][2] += fH[2];
}
- }
+ }
}
}
}
@@ -777,14 +785,19 @@ void PairLJLongTIP4PLong::compute_middle()
itype = type[i];
if (itype == typeO && order1) {
if (hneigh[i][0] < 0) {
- hneigh[i][0] = iH1 = atom->map(tag[i] + 1);
- hneigh[i][1] = iH2 = atom->map(tag[i] + 2);
- hneigh[i][2] = 1;
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set iH1,iH2 to closest image to O
+ iH1 = domain->closest_image(i,iH1);
+ iH2 = domain->closest_image(i,iH2);
compute_newsite(x[i],x[iH1],x[iH2],newsite[i]);
+ hneigh[i][0] = iH1;
+ hneigh[i][1] = iH2;
+ hneigh[i][2] = 1;
} else {
iH1 = hneigh[i][0];
iH2 = hneigh[i][1];
@@ -813,12 +826,12 @@ void PairLJLongTIP4PLong::compute_middle()
if (rsq < cut_ljsq[itype][jtype] && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq ) { // lj
r2inv = 1.0/rsq;
- register double rn = r2inv*r2inv*r2inv;
- if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
- register double f = special_lj[ni];
- forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
- }
+ register double rn = r2inv*r2inv*r2inv;
+ if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ else { // special case
+ register double f = special_lj[ni];
+ forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ }
if (rsq < cut_in_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
@@ -830,12 +843,12 @@ void PairLJLongTIP4PLong::compute_middle()
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ f[i][0] += delx*forcelj;
+ f[i][1] += dely*forcelj;
+ f[i][2] += delz*forcelj;
+ f[j][0] -= delx*forcelj;
+ f[j][1] -= dely*forcelj;
+ f[j][2] -= delz*forcelj;
}
@@ -844,16 +857,21 @@ void PairLJLongTIP4PLong::compute_middle()
if (rsq < cut_coulsqplus && order1) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh[j][0] < 0) {
- hneigh[j][0] = jH1 = atom->map(tag[j] + 1);
- hneigh[j][1] = jH2 = atom->map(tag[j] + 2);
- hneigh[j][2] = 1;
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set jH1,jH2 to closest image to O
+ jH1 = domain->closest_image(j,jH1);
+ jH2 = domain->closest_image(j,jH2);
compute_newsite(x[j],x[jH1],x[jH2],newsite[j]);
+ hneigh[j][0] = jH1;
+ hneigh[j][1] = jH2;
+ hneigh[j][2] = 1;
} else {
jH1 = hneigh[j][0];
jH2 = hneigh[j][1];
@@ -863,17 +881,17 @@ void PairLJLongTIP4PLong::compute_middle()
}
}
x2 = newsite[j];
- } else x2 = x[j];
- delx = x1[0] - x2[0];
- dely = x1[1] - x2[1];
- delz = x1[2] - x2[2];
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1[0] - x2[0];
+ dely = x1[1] - x2[1];
+ delz = x1[2] - x2[2];
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq) {
- r2inv = 1.0 / rsq;
+ r2inv = 1.0 / rsq;
qri = qqrd2e*qtmp;
if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
else {
@@ -889,25 +907,25 @@ void PairLJLongTIP4PLong::compute_middle()
forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
- cforce = forcecoul * r2inv;
+ cforce = forcecoul * r2inv;
- //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ //if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
- // if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
-
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
+ // if i,j are not O atoms, force is applied directly
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ if (itype != typeO) {
+ f[i][0] += delx * cforce;
+ f[i][1] += dely * cforce;
+ f[i][2] += delz * cforce;
- } else {
+ } else {
fd[0] = delx*cforce;
fd[1] = dely*cforce;
fd[2] = delz*cforce;
@@ -933,15 +951,15 @@ void PairLJLongTIP4PLong::compute_middle()
f[iH2][2] += fH[2];
}
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
+ if (jtype != typeO) {
+ f[j][0] -= delx * cforce;
+ f[j][1] -= dely * cforce;
+ f[j][2] -= delz * cforce;
- } else {
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ } else {
+ fd[0] = -delx*cforce;
+ fd[1] = -dely*cforce;
+ fd[2] = -delz*cforce;
fO[0] = fd[0]*(1 - alpha);
fO[1] = fd[1]*(1 - alpha);
@@ -951,19 +969,19 @@ void PairLJLongTIP4PLong::compute_middle()
fH[1] = 0.5 * alpha * fd[1];
fH[2] = 0.5 * alpha * fd[2];
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ f[j][0] += fO[0];
+ f[j][1] += fO[1];
+ f[j][2] += fO[2];
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[jH1][0] += fH[0];
+ f[jH1][1] += fH[1];
+ f[jH1][2] += fH[2];
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH2][0] += fH[0];
+ f[jH2][1] += fH[1];
+ f[jH2][2] += fH[2];
}
- }
+ }
}
}
}
@@ -979,8 +997,8 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
int iH1,iH2,jH1,jH2;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa,fvirial;
- double fO[3],fH[3],fd[3],v[6],xH1[3],xH2[3];// f1[3];
- double *x1,*x2;
+ double fO[3],fH[3],fd[3],v[6];
+ double *x1,*x2,*xH1,*xH2;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq,qri;
int respa_flag;
@@ -1048,14 +1066,19 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
itype = type[i];
if (itype == typeO) {
if (hneigh[i][0] < 0) {
- hneigh[i][0] = iH1 = atom->map(tag[i] + 1);
- hneigh[i][1] = iH2 = atom->map(tag[i] + 2);
- hneigh[i][2] = 1;
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set iH1,iH2 to closest image to O
+ iH1 = domain->closest_image(i,iH1);
+ iH2 = domain->closest_image(i,iH2);
compute_newsite(x[i],x[iH1],x[iH2],newsite[i]);
+ hneigh[i][0] = iH1;
+ hneigh[i][1] = iH2;
+ hneigh[i][2] = 1;
} else {
iH1 = hneigh[i][0];
iH2 = hneigh[i][1];
@@ -1096,8 +1119,8 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (respa_flag) respa_lj = ni == 0 ? // correct for respa
- frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
- frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
+ frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
+ frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
if (order6) { // long-range form
if (!ndisptablebits || rsq <= tabinnerdispsq) {
register double x2 = g2*rsq, a2 = 1.0/x2;
@@ -1145,17 +1168,17 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ f[i][0] += delx*forcelj;
+ f[i][1] += dely*forcelj;
+ f[i][2] += delz*forcelj;
+ f[j][0] -= delx*forcelj;
+ f[j][1] -= dely*forcelj;
+ f[j][2] -= delz*forcelj;
if (evflag) {
fvirial = forcelj + respa_lj*r2inv;
ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fvirial,delx,dely,delz);
+ evdwl,0.0,fvirial,delx,dely,delz);
}
}
@@ -1165,16 +1188,21 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh[j][0] < 0) {
- hneigh[j][0] = jH1 = atom->map(tag[j] + 1);
- hneigh[j][1] = jH2 = atom->map(tag[j] + 2);
- hneigh[j][2] = 1;
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set jH1,jH2 to closest image to O
+ jH1 = domain->closest_image(j,jH1);
+ jH2 = domain->closest_image(j,jH2);
compute_newsite(x[j],x[jH1],x[jH2],newsite[j]);
+ hneigh[j][0] = jH1;
+ hneigh[j][1] = jH2;
+ hneigh[j][2] = 1;
} else {
jH1 = hneigh[j][0];
jH2 = hneigh[j][1];
@@ -1184,14 +1212,14 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
}
}
x2 = newsite[j];
- } else x2 = x[j];
- delx = x1[0] - x2[0];
- dely = x1[1] - x2[1];
- delz = x1[2] - x2[2];
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1[0] - x2[0];
+ dely = x1[1] - x2[1];
+ delz = x1[2] - x2[2];
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if ((rsq < cut_coulsq) && order1) {
frespa = 1.0; // check whether and how to compute respa corrections
@@ -1245,20 +1273,20 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
fvirial = (forcecoul + respa_coul) * r2inv;
// if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
-
- n = 0;
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ n = 0;
key = 0;
- if (itype != typeO) {
- f[i][0] += delx * cforce;
+ if (itype != typeO) {
+ f[i][0] += delx * cforce;
f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
+ f[i][2] += delz * cforce;
if (vflag) {
v[0] = x[i][0] * delx * fvirial;
@@ -1268,9 +1296,9 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
v[4] = x[i][0] * delz * fvirial;
v[5] = x[i][1] * delz * fvirial;
}
- vlist[n++] = i;
+ vlist[n++] = i;
- } else {
+ } else {
key += 1;
fd[0] = delx*cforce;
fd[1] = dely*cforce;
@@ -1296,7 +1324,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
f[iH2][1] += fH[1];
f[iH2][2] += fH[2];
- if (vflag) {
+ if (vflag) {
fd[0] = delx*fvirial;
fd[1] = dely*fvirial;
fd[2] = delz*fvirial;
@@ -1309,42 +1337,41 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
fH[1] = 0.5 * alpha * fd[1];
fH[2] = 0.5 * alpha * fd[2];
- domain->closest_image(x[i],x[iH1],xH1);
- domain->closest_image(x[i],x[iH2],xH2);
-
- v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
- }
- vlist[n++] = i;
- vlist[n++] = iH1;
- vlist[n++] = iH2;
- }
-
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
-
- if (vflag) {
- v[0] -= x[j][0] * delx * fvirial;
- v[1] -= x[j][1] * dely * fvirial;
- v[2] -= x[j][2] * delz * fvirial;
- v[3] -= x[j][0] * dely * fvirial;
- v[4] -= x[j][0] * delz * fvirial;
- v[5] -= x[j][1] * delz * fvirial;
+ xH1 = x[jH1];
+ xH2 = x[jH2];
+ v[0] = x[i][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+ v[1] = x[i][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+ v[2] = x[i][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+ v[3] = x[i][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+ v[4] = x[i][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+ v[5] = x[i][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+ }
+ vlist[n++] = i;
+ vlist[n++] = iH1;
+ vlist[n++] = iH2;
+ }
+
+ if (jtype != typeO) {
+ f[j][0] -= delx * cforce;
+ f[j][1] -= dely * cforce;
+ f[j][2] -= delz * cforce;
+
+ if (vflag) {
+ v[0] -= x[j][0] * delx * fvirial;
+ v[1] -= x[j][1] * dely * fvirial;
+ v[2] -= x[j][2] * delz * fvirial;
+ v[3] -= x[j][0] * dely * fvirial;
+ v[4] -= x[j][0] * delz * fvirial;
+ v[5] -= x[j][1] * delz * fvirial;
}
- vlist[n++] = j;
+ vlist[n++] = j;
- } else {
+ } else {
key += 2;
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ fd[0] = -delx*cforce;
+ fd[1] = -dely*cforce;
+ fd[2] = -delz*cforce;
fO[0] = fd[0]*(1 - alpha);
fO[1] = fd[1]*(1 - alpha);
@@ -1354,23 +1381,23 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
fH[1] = 0.5 * alpha * fd[1];
fH[2] = 0.5 * alpha * fd[2];
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ f[j][0] += fO[0];
+ f[j][1] += fO[1];
+ f[j][2] += fO[2];
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[jH1][0] += fH[0];
+ f[jH1][1] += fH[1];
+ f[jH1][2] += fH[2];
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH2][0] += fH[0];
+ f[jH2][1] += fH[1];
+ f[jH2][2] += fH[2];
- if (vflag) {
+ if (vflag) {
- fd[0] = -delx*fvirial;
- fd[1] = -dely*fvirial;
- fd[2] = -delz*fvirial;
+ fd[0] = -delx*fvirial;
+ fd[1] = -dely*fvirial;
+ fd[2] = -delz*fvirial;
fO[0] = fd[0]*(1 - alpha);
fO[1] = fd[1]*(1 - alpha);
@@ -1380,20 +1407,20 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
fH[1] = 0.5 * alpha * fd[1];
fH[2] = 0.5 * alpha * fd[2];
- domain->closest_image(x[j],x[jH1],xH1);
- domain->closest_image(x[j],x[jH2],xH2);
+ xH1 = x[jH1];
+ xH2 = x[jH2];
- v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+ v[0] += x[j][0]*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
+ v[1] += x[j][1]*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
+ v[2] += x[j][2]*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
+ v[3] += x[j][0]*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
+ v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
+ v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
}
vlist[n++] = j;
- vlist[n++] = jH1;
- vlist[n++] = jH2;
- }
+ vlist[n++] = jH1;
+ vlist[n++] = jH2;
+ }
if (evflag) ev_tally_tip4p(key,vlist,v,ecoul,alpha);
}
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
index 2cb37ed9fed4d36207ac86052a26f6d1b9cea4c1..ac8279949a8abd41aecda963df99bd907b9e629f 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
@@ -8,7 +8,7 @@ SHELL = /bin/sh
CC = mpiicpc
OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \
+CCFLAGS = -qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
-fno-alias -ansi-alias -restrict $(OPTFLAGS)
SHFLAGS = -fPIC
DEPFLAGS = -M
diff --git a/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor b/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor
index b7f3cd68466b5d9601c70e4d8e345b5f2378803c..db5de83a06af6963e9c05a2ad02ce20def04a9f0 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor
+++ b/src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor
@@ -8,7 +8,7 @@ SHELL = /bin/sh
CC = mpiicpc
MIC_OPT = -qoffload-arch=mic-avx512 -fp-model fast=2
-CCFLAGS = -g -O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \
+CCFLAGS = -O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \
-xHost -fno-alias -ansi-alias -restrict \
-qoverride-limits $(MIC_OPT)
SHFLAGS = -fPIC
diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl
index 3bc777592e0164b4d5df1cd6eb0e95bca210d705..881c51f0e4de91654743c024f0af146459206e4a 100644
--- a/src/MAKE/OPTIONS/Makefile.knl
+++ b/src/MAKE/OPTIONS/Makefile.knl
@@ -8,7 +8,7 @@ SHELL = /bin/sh
CC = mpiicpc
OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \
+CCFLAGS = -qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \
-fno-alias -ansi-alias -restrict $(OPTFLAGS)
SHFLAGS = -fPIC
DEPFLAGS = -M
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index cc7efbcaa62ec76848d247a4f51eab5401c1798c..d83f5a39a8414e7358a68cb4d8d9a25d47602201 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -1615,6 +1615,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -1678,6 +1682,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@@ -1960,6 +1968,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -2023,6 +2035,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@@ -2560,6 +2576,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -2623,6 +2643,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@@ -2895,6 +2919,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -2958,6 +2986,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index e0a269b88ccd39af7bb38e80340c8ecff56dd2cd..fbe6b6bb6249c4dcdb6adfd06365b3e90e433908 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -501,7 +501,7 @@ void FixGCMC::init()
if (ifix < 0) error->all(FLERR,"Fix gcmc rigid fix does not exist");
fixrigid = modify->fix[ifix];
int tmp;
- if (onemols != (Molecule **) fixrigid->extract("onemol",tmp))
+ if (&onemols[imol] != (Molecule **) fixrigid->extract("onemol",tmp))
error->all(FLERR,
"Fix gcmc and fix rigid/small not using "
"same molecule template ID");
@@ -516,7 +516,7 @@ void FixGCMC::init()
if (ifix < 0) error->all(FLERR,"Fix gcmc shake fix does not exist");
fixshake = modify->fix[ifix];
int tmp;
- if (onemols != (Molecule **) fixshake->extract("onemol",tmp))
+ if (&onemols[imol] != (Molecule **) fixshake->extract("onemol",tmp))
error->all(FLERR,"Fix gcmc and fix shake not using "
"same molecule template ID");
}
@@ -1397,12 +1397,13 @@ void FixGCMC::attempt_molecule_insertion()
// FixRigidSmall::set_molecule stores rigid body attributes
// FixShake::set_molecule stores shake info for molecule
-
- if (rigidflag)
- fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
- else if (shakeflag)
- fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
+ for (int submol = 0; submol < nmol; ++submol) {
+ if (rigidflag)
+ fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+ else if (shakeflag)
+ fixshake->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+ }
atom->natoms += natoms_per_molecule;
if (atom->natoms < 0)
error->all(FLERR,"Too many total atoms");
@@ -2058,11 +2059,12 @@ void FixGCMC::attempt_molecule_insertion_full()
// FixRigidSmall::set_molecule stores rigid body attributes
// FixShake::set_molecule stores shake info for molecule
- if (rigidflag)
- fixrigid->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
- else if (shakeflag)
- fixshake->set_molecule(nlocalprev,maxtag_all,imol,com_coord,vnew,quat);
-
+ for (int submol = 0; submol < nmol; ++submol) {
+ if (rigidflag)
+ fixrigid->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+ else if (shakeflag)
+ fixshake->set_molecule(nlocalprev,maxtag_all,submol,com_coord,vnew,quat);
+ }
atom->natoms += natoms_per_molecule;
if (atom->natoms < 0)
error->all(FLERR,"Too many total atoms");
diff --git a/src/Purge.list b/src/Purge.list
index 3bdfed3ed0ca505954a8069f81b0b19f8cf0cede..340b210b20e4ed325fd87badec04372795c1fe35 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -16,6 +16,11 @@ style_region.h
style_neigh_bin.h
style_neigh_pair.h
style_neigh_stencil.h
+# deleted on 6 June 2017
+pair_lj_sf.cpp
+pair_lj_sf.h
+pair_lj_sf_omp.cpp
+pair_lj_sf_omp.h
# deleted on 4 May 2017
dump_custom_vtk.cpp
dump_custom_vtk.h
diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp
index 249339191a26f3cf59ad24a9c93aaf762c24f61c..6daaf9471091e22b521dfeafd5b88cbc99d8d409 100644
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@@ -27,25 +27,91 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "math_const.h"
using namespace LAMMPS_NS;
using namespace FixConst;
+using namespace MathConst;
enum{SINGLE_PROC_DIRECT,SINGLE_PROC_MAP,MULTI_PROC};
+#define BUFSIZE 8
+
/* ---------------------------------------------------------------------- */
FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg), id_pe(NULL), pe(NULL), xprev(NULL), xnext(NULL),
- tangent(NULL), xsend(NULL), xrecv(NULL), tagsend(NULL), tagrecv(NULL),
- xsendall(NULL), xrecvall(NULL), tagsendall(NULL), tagrecvall(NULL),
- counts(NULL), displacements(NULL)
+ Fix(lmp, narg, arg),
+ id_pe(NULL), pe(NULL), nlenall(NULL), xprev(NULL), xnext(NULL),
+ fnext(NULL), springF(NULL), tangent(NULL), xsend(NULL), xrecv(NULL),
+ fsend(NULL), frecv(NULL), tagsend(NULL), tagrecv(NULL),
+ xsendall(NULL), xrecvall(NULL), fsendall(NULL), frecvall(NULL),
+ tagsendall(NULL), tagrecvall(NULL), counts(NULL),
+ displacements(NULL)
{
- if (narg != 4) error->all(FLERR,"Illegal fix neb command");
+
+ if (narg < 4) error->all(FLERR,"Illegal fix neb command");
kspring = force->numeric(FLERR,arg[3]);
if (kspring <= 0.0) error->all(FLERR,"Illegal fix neb command");
+ // optional params
+
+ NEBLongRange = false;
+ StandardNEB = true;
+ PerpSpring = FreeEndIni = FreeEndFinal = false;
+ FreeEndFinalWithRespToEIni = FinalAndInterWithRespToEIni = false;
+ kspringPerp = 0.0;
+ kspringIni = 1.0;
+ kspringFinal = 1.0;
+
+ int iarg = 4;
+ while (iarg < narg) {
+ if (strcmp(arg[iarg],"parallel") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal fix neb command");
+ if (strcmp(arg[iarg+1],"ideal") == 0) {
+ NEBLongRange = true;
+ StandardNEB = false;
+ } else if (strcmp(arg[iarg+1],"neigh") == 0) {
+ NEBLongRange = false;
+ StandardNEB = true;
+ } else error->all(FLERR,"Illegal fix neb command");
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"perp") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal fix neb command");
+ PerpSpring = true;
+ kspringPerp = force->numeric(FLERR,arg[iarg+1]);
+ if (kspringPerp == 0.0) PerpSpring = false;
+ if (kspringPerp < 0.0) error->all(FLERR,"Illegal fix neb command");
+ iarg += 2;
+
+ } else if (strcmp (arg[iarg],"end") == 0) {
+ if (iarg+3 > narg) error->all(FLERR,"Illegal fix neb command");
+ if (strcmp(arg[iarg+1],"first") == 0) {
+ FreeEndIni = true;
+ kspringIni = force->numeric(FLERR,arg[iarg+2]);
+ } else if (strcmp(arg[iarg+1],"last") == 0) {
+ FreeEndFinal = true;
+ FinalAndInterWithRespToEIni = false;
+ FreeEndFinalWithRespToEIni = false;
+ kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+ } else if (strcmp(arg[iarg+1],"last/efirst") == 0) {
+ FreeEndFinal = false;
+ FinalAndInterWithRespToEIni = false;
+ FreeEndFinalWithRespToEIni = true;
+ kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+ } else if (strcmp(arg[iarg+1],"last/efirst/middle") == 0) {
+ FreeEndFinal = false;
+ FinalAndInterWithRespToEIni = true;
+ FreeEndFinalWithRespToEIni = true;
+ kspringFinal = force->numeric(FLERR,arg[iarg+2]);
+ } else error->all(FLERR,"Illegal fix neb command");
+
+ iarg += 3;
+
+ } else error->all(FLERR,"Illegal fix neb command");
+ }
+
// nreplica = number of partitions
// ireplica = which world I am in universe
// nprocs_universe = # of procs in all replicase
@@ -62,7 +128,18 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
else procprev = -1;
if (ireplica < nreplica-1) procnext = universe->root_proc[ireplica+1];
else procnext = -1;
+
uworld = universe->uworld;
+ int *iroots = new int[nreplica];
+ MPI_Group uworldgroup,rootgroup;
+ if (NEBLongRange) {
+ for (int i=0; i<nreplica; i++)
+ iroots[i] = universe->root_proc[i];
+ MPI_Comm_group(uworld, &uworldgroup);
+ MPI_Group_incl(uworldgroup, nreplica, iroots, &rootgroup);
+ MPI_Comm_create(uworld, rootgroup, &rootworld);
+ }
+ delete [] iroots;
// create a new compute pe style
// id = fix-ID + pe, compute group = all
@@ -81,15 +158,8 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
// initialize local storage
- maxlocal = 0;
- ntotal = 0;
-
- xprev = xnext = tangent = NULL;
- xsend = xrecv = NULL;
- tagsend = tagrecv = NULL;
- xsendall = xrecvall = NULL;
- tagsendall = tagrecvall = NULL;
- counts = displacements = NULL;
+ maxlocal = -1;
+ ntotal = -1;
}
/* ---------------------------------------------------------------------- */
@@ -102,19 +172,29 @@ FixNEB::~FixNEB()
memory->destroy(xprev);
memory->destroy(xnext);
memory->destroy(tangent);
-
+ memory->destroy(fnext);
+ memory->destroy(springF);
memory->destroy(xsend);
memory->destroy(xrecv);
+ memory->destroy(fsend);
+ memory->destroy(frecv);
memory->destroy(tagsend);
memory->destroy(tagrecv);
memory->destroy(xsendall);
memory->destroy(xrecvall);
+ memory->destroy(fsendall);
+ memory->destroy(frecvall);
memory->destroy(tagsendall);
memory->destroy(tagrecvall);
memory->destroy(counts);
memory->destroy(displacements);
+
+ if (NEBLongRange) {
+ if (rootworld != MPI_COMM_NULL) MPI_Comm_free(&rootworld);
+ memory->destroy(nlenall);
+ }
}
/* ---------------------------------------------------------------------- */
@@ -148,7 +228,7 @@ void FixNEB::init()
// comm mode for inter-replica exchange of coords
if (nreplica == nprocs_universe &&
- nebatoms == atom->natoms && atom->sortfreq == 0)
+ nebatoms == atom->natoms && atom->sortfreq == 0)
cmode = SINGLE_PROC_DIRECT;
else if (nreplica == nprocs_universe) cmode = SINGLE_PROC_MAP;
else cmode = MULTI_PROC;
@@ -158,11 +238,13 @@ void FixNEB::init()
if (atom->natoms > MAXSMALLINT) error->all(FLERR,"Too many atoms for NEB");
ntotal = atom->natoms;
- if (atom->nlocal > maxlocal) reallocate();
+ if (atom->nmax > maxlocal) reallocate();
if (MULTI_PROC && counts == NULL) {
memory->create(xsendall,ntotal,3,"neb:xsendall");
memory->create(xrecvall,ntotal,3,"neb:xrecvall");
+ memory->create(fsendall,ntotal,3,"neb:fsendall");
+ memory->create(frecvall,ntotal,3,"neb:frecvall");
memory->create(tagsendall,ntotal,"neb:tagsendall");
memory->create(tagrecvall,ntotal,"neb:tagrecvall");
memory->create(counts,nprocs,"neb:counts");
@@ -185,19 +267,15 @@ void FixNEB::min_setup(int vflag)
void FixNEB::min_post_force(int vflag)
{
- double vprev,vnext,vmax,vmin;
- double delx,dely,delz;
- double delta1[3],delta2[3];
-
- // veng = PE of this replica
- // vprev,vnext = PEs of adjacent replicas
- // only proc 0 in each replica communicates
+ double vprev,vnext;
+ double delxp,delyp,delzp,delxn,delyn,delzn;
+ double vIni=0.0;
vprev = vnext = veng = pe->compute_scalar();
- if (ireplica < nreplica-1 && me == 0)
+ if (ireplica < nreplica-1 && me == 0)
MPI_Send(&veng,1,MPI_DOUBLE,procnext,0,uworld);
- if (ireplica > 0 && me == 0)
+ if (ireplica > 0 && me == 0)
MPI_Recv(&vprev,1,MPI_DOUBLE,procprev,0,uworld,MPI_STATUS_IGNORE);
if (ireplica > 0 && me == 0)
@@ -210,6 +288,31 @@ void FixNEB::min_post_force(int vflag)
MPI_Bcast(&vnext,1,MPI_DOUBLE,0,world);
}
+ if (FreeEndFinal && ireplica == nreplica-1 && (update->ntimestep == 0)) EFinalIni = veng;
+
+ if (ireplica == 0) vIni=veng;
+
+ if (FreeEndFinalWithRespToEIni) {
+ if (me == 0) {
+ int procFirst;
+ procFirst=universe->root_proc[0];
+ MPI_Bcast(&vIni,1,MPI_DOUBLE,procFirst,uworld);
+ }
+ if (cmode == MULTI_PROC) {
+ MPI_Bcast(&vIni,1,MPI_DOUBLE,0,world);
+ }
+ }
+
+ if (FreeEndIni && ireplica == 0 && (update->ntimestep == 0)) EIniIni = veng;
+ /* if (FreeEndIni && ireplica == 0) {
+ // if (me == 0 )
+ if (update->ntimestep == 0) {
+ EIniIni = veng;
+ // if (cmode == MULTI_PROC)
+ // MPI_Bcast(&EIniIni,1,MPI_DOUBLE,0,world);
+ }
+ }*/
+
// communicate atoms to/from adjacent replicas to fill xprev,xnext
inter_replica_comm();
@@ -218,108 +321,146 @@ void FixNEB::min_post_force(int vflag)
pe->addstep(update->ntimestep+1);
- // compute norm of GradV for log output
+ double **x = atom->x;
+ int *mask = atom->mask;
+ double dot = 0.0;
+ double prefactor = 0.0;
double **f = atom->f;
int nlocal = atom->nlocal;
- double fsq = 0.0;
- for (int i = 0; i < nlocal; i++)
- fsq += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
-
- MPI_Allreduce(&fsq,&gradvnorm,1,MPI_DOUBLE,MPI_SUM,world);
- gradvnorm = sqrt(gradvnorm);
-
- // first or last replica has no change to forces, just return
+ //calculating separation between images
- if (ireplica == 0 || ireplica == nreplica-1) {
- plen = nlen = 0.0;
- return;
- }
+ plen = 0.0;
+ nlen = 0.0;
+ double tlen = 0.0;
+ double gradnextlen = 0.0;
- // tangent = unit tangent vector in 3N space
- // based on delta vectors between atoms and their images in adjacent replicas
- // use one or two delta vecs to compute tangent,
- // depending on relative PEs of 3 replicas
- // see Henkelman & Jonsson 2000 paper, eqs 8-11
+ dotgrad = gradlen = dotpath = dottangrad = 0.0;
- double **x = atom->x;
- int *mask = atom->mask;
+ if (ireplica == nreplica-1) {
- if (vnext > veng && veng > vprev) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
- tangent[i][0] = xnext[i][0] - x[i][0];
- tangent[i][1] = xnext[i][1] - x[i][1];
- tangent[i][2] = xnext[i][2] - x[i][2];
- domain->minimum_image(tangent[i]);
+ delxp = x[i][0] - xprev[i][0];
+ delyp = x[i][1] - xprev[i][1];
+ delzp = x[i][2] - xprev[i][2];
+ domain->minimum_image(delxp,delyp,delzp);
+ plen += delxp*delxp + delyp*delyp + delzp*delzp;
+ dottangrad += delxp* f[i][0]+ delyp*f[i][1]+delzp*f[i][2];
+ gradlen += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
+ if (FreeEndFinal||FreeEndFinalWithRespToEIni) {
+ tangent[i][0]=delxp;
+ tangent[i][1]=delyp;
+ tangent[i][2]=delzp;
+ tlen += tangent[i][0]*tangent[i][0] +
+ tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
+ dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] +
+ f[i][2]*tangent[i][2];
+ }
}
- } else if (vnext < veng && veng < vprev) {
+
+ } else if (ireplica == 0) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
- tangent[i][0] = x[i][0] - xprev[i][0];
- tangent[i][1] = x[i][1] - xprev[i][1];
- tangent[i][2] = x[i][2] - xprev[i][2];
- domain->minimum_image(tangent[i]);
+ delxn = xnext[i][0] - x[i][0];
+ delyn = xnext[i][1] - x[i][1];
+ delzn = xnext[i][2] - x[i][2];
+ domain->minimum_image(delxn,delyn,delzn);
+ nlen += delxn*delxn + delyn*delyn + delzn*delzn;
+ gradnextlen += fnext[i][0]*fnext[i][0]
+ + fnext[i][1]*fnext[i][1] +fnext[i][2] * fnext[i][2];
+ dotgrad += f[i][0]*fnext[i][0]
+ + f[i][1]*fnext[i][1] + f[i][2]*fnext[i][2];
+ dottangrad += delxn*f[i][0]+ delyn*f[i][1] + delzn*f[i][2];
+ gradlen += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
+ if (FreeEndIni) {
+ tangent[i][0]=delxn;
+ tangent[i][1]=delyn;
+ tangent[i][2]=delzn;
+ tlen += tangent[i][0]*tangent[i][0] +
+ tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
+ dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] +
+ f[i][2]*tangent[i][2];
+ }
}
} else {
- vmax = MAX(fabs(vnext-veng),fabs(vprev-veng));
- vmin = MIN(fabs(vnext-veng),fabs(vprev-veng));
+
+ // not the first or last replica
+
+ double vmax = MAX(fabs(vnext-veng),fabs(vprev-veng));
+ double vmin = MIN(fabs(vnext-veng),fabs(vprev-veng));
+
+
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
- delta1[0] = xnext[i][0] - x[i][0];
- delta1[1] = xnext[i][1] - x[i][1];
- delta1[2] = xnext[i][2] - x[i][2];
- domain->minimum_image(delta1);
- delta2[0] = x[i][0] - xprev[i][0];
- delta2[1] = x[i][1] - xprev[i][1];
- delta2[2] = x[i][2] - xprev[i][2];
- domain->minimum_image(delta2);
- if (vnext > vprev) {
- tangent[i][0] = vmax*delta1[0] + vmin*delta2[0];
- tangent[i][1] = vmax*delta1[1] + vmin*delta2[1];
- tangent[i][2] = vmax*delta1[2] + vmin*delta2[2];
+ delxp = x[i][0] - xprev[i][0];
+ delyp = x[i][1] - xprev[i][1];
+ delzp = x[i][2] - xprev[i][2];
+ domain->minimum_image(delxp,delyp,delzp);
+ plen += delxp*delxp + delyp*delyp + delzp*delzp;
+
+ delxn = xnext[i][0] - x[i][0];
+ delyn = xnext[i][1] - x[i][1];
+ delzn = xnext[i][2] - x[i][2];
+ domain->minimum_image(delxn,delyn,delzn);
+
+ if (vnext > veng && veng > vprev) {
+ tangent[i][0] = delxn;
+ tangent[i][1] = delyn;
+ tangent[i][2] = delzn;
+ } else if (vnext < veng && veng < vprev) {
+ tangent[i][0] = delxp;
+ tangent[i][1] = delyp;
+ tangent[i][2] = delzp;
} else {
- tangent[i][0] = vmin*delta1[0] + vmax*delta2[0];
- tangent[i][1] = vmin*delta1[1] + vmax*delta2[1];
- tangent[i][2] = vmin*delta1[2] + vmax*delta2[2];
+ if (vnext > vprev) {
+ tangent[i][0] = vmax*delxn + vmin*delxp;
+ tangent[i][1] = vmax*delyn + vmin*delyp;
+ tangent[i][2] = vmax*delzn + vmin*delzp;
+ } else {
+ tangent[i][0] = vmin*delxn + vmax*delxp;
+ tangent[i][1] = vmin*delyn + vmax*delyp;
+ tangent[i][2] = vmin*delzn + vmax*delzp;
+ }
}
+
+ nlen += delxn*delxn + delyn*delyn + delzn*delzn;
+ tlen += tangent[i][0]*tangent[i][0] +
+ tangent[i][1]*tangent[i][1] + tangent[i][2]*tangent[i][2];
+ gradlen += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
+ dotpath += delxp*delxn + delyp*delyn + delzp*delzn;
+ dottangrad += tangent[i][0]*f[i][0] +
+ tangent[i][1]*f[i][1] + tangent[i][2]*f[i][2];
+ gradnextlen += fnext[i][0]*fnext[i][0] +
+ fnext[i][1]*fnext[i][1] +fnext[i][2] * fnext[i][2];
+ dotgrad += f[i][0]*fnext[i][0] + f[i][1]*fnext[i][1] +
+ f[i][2]*fnext[i][2];
+
+ springF[i][0] = kspringPerp*(delxn-delxp);
+ springF[i][1] = kspringPerp*(delyn-delyp);
+ springF[i][2] = kspringPerp*(delzn-delzp);
}
}
- // tlen,plen,nlen = lengths of tangent, prev, next vectors
-
- double tlen = 0.0;
- plen = 0.0;
- nlen = 0.0;
-
- for (int i = 0; i < nlocal; i++)
- if (mask[i] & groupbit) {
- tlen += tangent[i][0]*tangent[i][0] + tangent[i][1]*tangent[i][1] +
- tangent[i][2]*tangent[i][2];
-
- delx = x[i][0] - xprev[i][0];
- dely = x[i][1] - xprev[i][1];
- delz = x[i][2] - xprev[i][2];
- domain->minimum_image(delx,dely,delz);
- plen += delx*delx + dely*dely + delz*delz;
-
- delx = xnext[i][0] - x[i][0];
- dely = xnext[i][1] - x[i][1];
- delz = xnext[i][2] - x[i][2];
- domain->minimum_image(delx,dely,delz);
- nlen += delx*delx + dely*dely + delz*delz;
- }
-
- double lenall;
- MPI_Allreduce(&tlen,&lenall,1,MPI_DOUBLE,MPI_SUM,world);
- tlen = sqrt(lenall);
-
- MPI_Allreduce(&plen,&lenall,1,MPI_DOUBLE,MPI_SUM,world);
- plen = sqrt(lenall);
-
- MPI_Allreduce(&nlen,&lenall,1,MPI_DOUBLE,MPI_SUM,world);
- nlen = sqrt(lenall);
+ double bufin[BUFSIZE], bufout[BUFSIZE];
+ bufin[0] = nlen;
+ bufin[1] = plen;
+ bufin[2] = tlen;
+ bufin[3] = gradlen;
+ bufin[4] = gradnextlen;
+ bufin[5] = dotpath;
+ bufin[6] = dottangrad;
+ bufin[7] = dotgrad;
+ MPI_Allreduce(bufin,bufout,BUFSIZE,MPI_DOUBLE,MPI_SUM,world);
+ nlen = sqrt(bufout[0]);
+ plen = sqrt(bufout[1]);
+ tlen = sqrt(bufout[2]);
+ gradlen = sqrt(bufout[3]);
+ gradnextlen = sqrt(bufout[4]);
+ dotpath = bufout[5];
+ dottangrad = bufout[6];
+ dotgrad = bufout[7];
// normalize tangent vector
@@ -333,37 +474,158 @@ void FixNEB::min_post_force(int vflag)
}
}
- // reset force on each atom in this replica
- // regular NEB for all replicas except rclimber does hill-climbing NEB
- // currently have F = -Grad(V) = -Grad(V)_perp - Grad(V)_parallel
- // want F = -Grad(V)_perp + Fspring for regular NEB
- // thus Fdelta = Grad(V)_parallel + Fspring for regular NEB
- // want F = -Grad(V) + 2 Grad(V)_parallel for hill-climbing NEB
- // thus Fdelta = 2 Grad(V)_parallel for hill-climbing NEB
- // Grad(V)_parallel = (Grad(V) . utan) * utangent = -(F . utan) * utangent
- // Fspring = k (nlen - plen) * utangent
- // see Henkelman & Jonsson 2000 paper, eqs 3,4,12
- // see Henkelman & Jonsson 2000a paper, eq 5
+ // first or last replica has no change to forces, just return
+
+ if (ireplica > 0 && ireplica < nreplica-1)
+ dottangrad = dottangrad/(tlen*gradlen);
+ if (ireplica == 0)
+ dottangrad = dottangrad/(nlen*gradlen);
+ if (ireplica == nreplica-1)
+ dottangrad = dottangrad/(plen*gradlen);
+ if (ireplica < nreplica-1)
+ dotgrad = dotgrad /(gradlen*gradnextlen);
+
+ if (FreeEndIni && ireplica == 0) {
+ if (tlen > 0.0) {
+ double dotall;
+ MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+ dot=dotall/tlen;
+
+ if (dot<0) prefactor = -dot - kspringIni*(veng-EIniIni);
+ else prefactor = -dot + kspringIni*(veng-EIniIni);
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ f[i][0] += prefactor *tangent[i][0];
+ f[i][1] += prefactor *tangent[i][1];
+ f[i][2] += prefactor *tangent[i][2];
+ }
+ }
+ }
+
+ if (FreeEndFinal && ireplica == nreplica -1) {
+ if (tlen > 0.0) {
+ double dotall;
+ MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+ dot=dotall/tlen;
+
+ if (dot<0) prefactor = -dot - kspringFinal*(veng-EFinalIni);
+ else prefactor = -dot + kspringFinal*(veng-EFinalIni);
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ f[i][0] += prefactor *tangent[i][0];
+ f[i][1] += prefactor *tangent[i][1];
+ f[i][2] += prefactor *tangent[i][2];
+ }
+ }
+ }
+
+ if (FreeEndFinalWithRespToEIni&&ireplica == nreplica -1) {
+ if (tlen > 0.0) {
+ double dotall;
+ MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+ dot=dotall/tlen;
+
+ if (dot<0) prefactor = -dot - kspringFinal*(veng-vIni);
+ else prefactor = -dot + kspringFinal*(veng-vIni);
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ f[i][0] += prefactor *tangent[i][0];
+ f[i][1] += prefactor *tangent[i][1];
+ f[i][2] += prefactor *tangent[i][2];
+ }
+ }
+ }
+
+ double lentot = 0;
+ double meanDist,idealPos,lenuntilIm,lenuntilClimber;
+ lenuntilClimber=0;
+ if (NEBLongRange) {
+ if (cmode == SINGLE_PROC_DIRECT || cmode == SINGLE_PROC_MAP) {
+ MPI_Allgather(&nlen,1,MPI_DOUBLE,&nlenall[0],1,MPI_DOUBLE,uworld);
+ } else {
+ if (me == 0)
+ MPI_Allgather(&nlen,1,MPI_DOUBLE,&nlenall[0],1,MPI_DOUBLE,rootworld);
+ MPI_Bcast(nlenall,nreplica,MPI_DOUBLE,0,world);
+ }
+
+ lenuntilIm = 0;
+ for (int i = 0; i < ireplica; i++)
+ lenuntilIm += nlenall[i];
+
+ for (int i = 0; i < nreplica; i++)
+ lentot += nlenall[i];
+
+ meanDist = lentot/(nreplica -1);
+
+ if (rclimber>0) {
+ for (int i = 0; i < rclimber; i++)
+ lenuntilClimber += nlenall[i];
+ double meanDistBeforeClimber = lenuntilClimber/rclimber;
+ double meanDistAfterClimber =
+ (lentot-lenuntilClimber)/(nreplica-rclimber-1);
+ if (ireplica<rclimber)
+ idealPos = ireplica * meanDistBeforeClimber;
+ else
+ idealPos = lenuntilClimber+ (ireplica-rclimber)*meanDistAfterClimber;
+ } else idealPos = ireplica * meanDist;
+ }
+
+ if (ireplica == 0 || ireplica == nreplica-1) return ;
+
+ double AngularContr;
+ dotpath = dotpath/(plen*nlen);
+ AngularContr = 0.5 *(1+cos(MY_PI * dotpath));
+
+ double dotSpringTangent;
+ dotSpringTangent=0;
- double dot = 0.0;
for (int i = 0; i < nlocal; i++) {
- if (mask[i] & groupbit)
- dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] +
+ if (mask[i] & groupbit) {
+ dot += f[i][0]*tangent[i][0] + f[i][1]*tangent[i][1] +
f[i][2]*tangent[i][2];
+ dotSpringTangent += springF[i][0]*tangent[i][0] +
+ springF[i][1]*tangent[i][1] + springF[i][2]*tangent[i][2];}
}
+ double dotSpringTangentall;
+ MPI_Allreduce(&dotSpringTangent,&dotSpringTangentall,1,
+ MPI_DOUBLE,MPI_SUM,world);
+ dotSpringTangent=dotSpringTangentall;
double dotall;
MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
+ dot=dotall;
+
+ if (ireplica == rclimber) prefactor = -2.0*dot;
+ else {
+ if (NEBLongRange) {
+ prefactor = -dot - kspring*(lenuntilIm-idealPos)/(2*meanDist);
+ } else if (StandardNEB) {
+ prefactor = -dot + kspring*(nlen-plen);
+ }
- double prefactor;
- if (ireplica == rclimber) prefactor = -2.0*dotall;
- else prefactor = -dotall + kspring*(nlen-plen);
+ if (FinalAndInterWithRespToEIni&& veng<vIni) {
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ f[i][0] = 0;
+ f[i][1] = 0;
+ f[i][2] = 0;
+ }
+ prefactor = kspring*(nlen-plen);
+ AngularContr=0;
+ }
+ }
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
- f[i][0] += prefactor*tangent[i][0];
- f[i][1] += prefactor*tangent[i][1];
- f[i][2] += prefactor*tangent[i][2];
+ f[i][0] += prefactor*tangent[i][0] +
+ AngularContr*(springF[i][0] - dotSpringTangent*tangent[i][0]);
+ f[i][1] += prefactor*tangent[i][1] +
+ AngularContr*(springF[i][1] - dotSpringTangent*tangent[i][1]);
+ f[i][2] += prefactor*tangent[i][2] +
+ AngularContr*(springF[i][2] - dotSpringTangent*tangent[i][2]);
}
}
@@ -373,6 +635,7 @@ void FixNEB::min_post_force(int vflag)
replicas 0 and N-1 send but do not receive any atoms
------------------------------------------------------------------------- */
+
void FixNEB::inter_replica_comm()
{
int i,m;
@@ -382,9 +645,10 @@ void FixNEB::inter_replica_comm()
// reallocate memory if necessary
- if (atom->nlocal > maxlocal) reallocate();
+ if (atom->nmax > maxlocal) reallocate();
double **x = atom->x;
+ double **f = atom->f;
tagint *tag = atom->tag;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@@ -395,7 +659,7 @@ void FixNEB::inter_replica_comm()
// -----------------------------------------------------
// single proc per replica
- // all atoms are NEB atoms and no atom sorting is enabled
+ // all atoms are NEB atoms and no atom sorting
// direct comm of x -> xprev and x -> xnext
if (cmode == SINGLE_PROC_DIRECT) {
@@ -404,13 +668,18 @@ void FixNEB::inter_replica_comm()
if (ireplica < nreplica-1)
MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld);
if (ireplica > 0) MPI_Wait(&request,MPI_STATUS_IGNORE);
-
if (ireplica < nreplica-1)
MPI_Irecv(xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
if (ireplica > 0)
MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);
+ if (ireplica < nreplica-1)
+ MPI_Irecv(fnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request);
+ if (ireplica > 0)
+ MPI_Send(f[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
+ if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);
+
return;
}
@@ -427,6 +696,9 @@ void FixNEB::inter_replica_comm()
xsend[m][0] = x[i][0];
xsend[m][1] = x[i][1];
xsend[m][2] = x[i][2];
+ fsend[m][0] = f[i][0];
+ fsend[m][1] = f[i][1];
+ fsend[m][2] = f[i][2];
m++;
}
@@ -448,13 +720,14 @@ void FixNEB::inter_replica_comm()
xprev[m][2] = xrecv[i][2];
}
}
-
if (ireplica < nreplica-1) {
MPI_Irecv(xrecv[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
+ MPI_Irecv(frecv[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
MPI_Irecv(tagrecv,nebatoms,MPI_LMP_TAGINT,procnext,0,uworld,&requests[1]);
}
if (ireplica > 0) {
MPI_Send(xsend[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
+ MPI_Send(fsend[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
MPI_Send(tagsend,nebatoms,MPI_LMP_TAGINT,procprev,0,uworld);
}
@@ -465,6 +738,9 @@ void FixNEB::inter_replica_comm()
xnext[m][0] = xrecv[i][0];
xnext[m][1] = xrecv[i][1];
xnext[m][2] = xrecv[i][2];
+ fnext[m][0] = frecv[i][0];
+ fnext[m][1] = frecv[i][1];
+ fnext[m][2] = frecv[i][2];
}
}
@@ -484,6 +760,9 @@ void FixNEB::inter_replica_comm()
xsend[m][0] = x[i][0];
xsend[m][1] = x[i][1];
xsend[m][2] = x[i][2];
+ fsend[m][0] = f[i][0];
+ fsend[m][1] = f[i][1];
+ fsend[m][2] = f[i][2];
m++;
}
@@ -496,12 +775,17 @@ void FixNEB::inter_replica_comm()
for (i = 0; i < nprocs; i++) counts[i] *= 3;
for (i = 0; i < nprocs-1; i++)
displacements[i+1] = displacements[i] + counts[i];
- if (xsend)
+ if (xsend) {
MPI_Gatherv(xsend[0],3*m,MPI_DOUBLE,
xsendall[0],counts,displacements,MPI_DOUBLE,0,world);
- else
+ MPI_Gatherv(fsend[0],3*m,MPI_DOUBLE,
+ fsendall[0],counts,displacements,MPI_DOUBLE,0,world);
+ } else {
MPI_Gatherv(NULL,3*m,MPI_DOUBLE,
xsendall[0],counts,displacements,MPI_DOUBLE,0,world);
+ MPI_Gatherv(NULL,3*m,MPI_DOUBLE,
+ fsendall[0],counts,displacements,MPI_DOUBLE,0,world);
+ }
if (ireplica > 0 && me == 0) {
MPI_Irecv(xrecvall[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld,&requests[0]);
@@ -530,11 +814,13 @@ void FixNEB::inter_replica_comm()
if (ireplica < nreplica-1 && me == 0) {
MPI_Irecv(xrecvall[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
+ MPI_Irecv(frecvall[0],3*nebatoms,MPI_DOUBLE,procnext,0,uworld,&requests[0]);
MPI_Irecv(tagrecvall,nebatoms,MPI_LMP_TAGINT,procnext,0,uworld,
&requests[1]);
}
if (ireplica > 0 && me == 0) {
MPI_Send(xsendall[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
+ MPI_Send(fsendall[0],3*nebatoms,MPI_DOUBLE,procprev,0,uworld);
MPI_Send(tagsendall,nebatoms,MPI_LMP_TAGINT,procprev,0,uworld);
}
@@ -543,6 +829,7 @@ void FixNEB::inter_replica_comm()
MPI_Bcast(tagrecvall,nebatoms,MPI_INT,0,world);
MPI_Bcast(xrecvall[0],3*nebatoms,MPI_DOUBLE,0,world);
+ MPI_Bcast(frecvall[0],3*nebatoms,MPI_DOUBLE,0,world);
for (i = 0; i < nebatoms; i++) {
m = atom->map(tagrecvall[i]);
@@ -550,6 +837,9 @@ void FixNEB::inter_replica_comm()
xnext[m][0] = xrecvall[i][0];
xnext[m][1] = xrecvall[i][1];
xnext[m][2] = xrecvall[i][2];
+ fnext[m][0] = frecvall[i][0];
+ fnext[m][1] = frecvall[i][1];
+ fnext[m][2] = frecvall[i][2];
}
}
}
@@ -561,27 +851,37 @@ void FixNEB::inter_replica_comm()
void FixNEB::reallocate()
{
+ maxlocal = atom->nmax;
+
memory->destroy(xprev);
memory->destroy(xnext);
memory->destroy(tangent);
-
- if (cmode != SINGLE_PROC_DIRECT) {
- memory->destroy(xsend);
- memory->destroy(xrecv);
- memory->destroy(tagsend);
- memory->destroy(tagrecv);
- }
-
- maxlocal = atom->nmax;
+ memory->destroy(fnext);
+ memory->destroy(springF);
memory->create(xprev,maxlocal,3,"neb:xprev");
memory->create(xnext,maxlocal,3,"neb:xnext");
memory->create(tangent,maxlocal,3,"neb:tangent");
+ memory->create(fnext,maxlocal,3,"neb:fnext");
+ memory->create(springF,maxlocal,3,"neb:springF");
if (cmode != SINGLE_PROC_DIRECT) {
+ memory->destroy(xsend);
+ memory->destroy(fsend);
+ memory->destroy(xrecv);
+ memory->destroy(frecv);
+ memory->destroy(tagsend);
+ memory->destroy(tagrecv);
memory->create(xsend,maxlocal,3,"neb:xsend");
+ memory->create(fsend,maxlocal,3,"neb:fsend");
memory->create(xrecv,maxlocal,3,"neb:xrecv");
+ memory->create(frecv,maxlocal,3,"neb:frecv");
memory->create(tagsend,maxlocal,"neb:tagsend");
memory->create(tagrecv,maxlocal,"neb:tagrecv");
}
+
+ if (NEBLongRange) {
+ memory->destroy(nlenall);
+ memory->create(nlenall,nreplica,"neb:nlenall");
+ }
}
diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h
index 4026f84f1541aab1255c77f8178b23411ab88b5b..232790a1f00323ddec943962bef4bf1b9589b9d6 100644
--- a/src/REPLICA/fix_neb.h
+++ b/src/REPLICA/fix_neb.h
@@ -26,9 +26,8 @@ namespace LAMMPS_NS {
class FixNEB : public Fix {
public:
- double veng,plen,nlen;
+ double veng,plen,nlen,dotpath,dottangrad,gradlen,dotgrad;
int rclimber;
- double gradvnorm;
FixNEB(class LAMMPS *, int, char **);
~FixNEB();
@@ -39,27 +38,32 @@ class FixNEB : public Fix {
private:
int me,nprocs,nprocs_universe;
- double kspring;
+ double kspring,kspringIni,kspringFinal,kspringPerp,EIniIni,EFinalIni;
+ bool StandardNEB,NEBLongRange,PerpSpring,FreeEndIni,FreeEndFinal;
+ bool FreeEndFinalWithRespToEIni,FinalAndInterWithRespToEIni;
int ireplica,nreplica;
int procnext,procprev;
int cmode;
MPI_Comm uworld;
+ MPI_Comm rootworld;
+
char *id_pe;
class Compute *pe;
- int nebatoms; // # of active NEB atoms
+ int nebatoms;
int ntotal; // total # of atoms, NEB or not
int maxlocal; // size of xprev,xnext,tangent arrays
-
- double **xprev,**xnext; // coords of my owned atoms in neighbor replicas
- double **tangent; // work vector for inter-replica forces
-
+ double *nlenall;
+ double **xprev,**xnext,**fnext,**springF;
+ double **tangent;
double **xsend,**xrecv; // coords to send/recv to/from other replica
+ double **fsend,**frecv; // coords to send/recv to/from other replica
tagint *tagsend,*tagrecv; // ditto for atom IDs
// info gathered from all procs in my replica
double **xsendall,**xrecvall; // coords to send/recv to/from other replica
+ double **fsendall,**frecvall; // force to send/recv to/from other replica
tagint *tagsendall,*tagrecvall; // ditto for atom IDs
int *counts,*displacements; // used for MPI_Gather
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index 03bd0b61e18b4ec2f15f7bff8c6d11c23710579b..1388a260ea71d4af72b43c0196e7e044e47cf92d 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -37,8 +37,10 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "math_const.h"
using namespace LAMMPS_NS;
+using namespace MathConst;
#define MAXLINE 256
#define CHUNK 1024
@@ -143,17 +145,19 @@ void NEB::command(int narg, char **arg)
// process file-style setting to setup initial configs for all replicas
if (strcmp(arg[5],"final") == 0) {
- if (narg != 7) error->universe_all(FLERR,"Illegal NEB command");
+ if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
infile = arg[6];
readfile(infile,0);
} else if (strcmp(arg[5],"each") == 0) {
- if (narg != 7) error->universe_all(FLERR,"Illegal NEB command");
+ if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
infile = arg[6];
readfile(infile,1);
} else if (strcmp(arg[5],"none") == 0) {
- if (narg != 6) error->universe_all(FLERR,"Illegal NEB command");
+ if (narg != 6 && narg !=7) error->universe_all(FLERR,"Illegal NEB command");
} else error->universe_all(FLERR,"Illegal NEB command");
+ verbose=false;
+ if (strcmp(arg[narg-1],"verbose") == 0) verbose=true;
// run the NEB calculation
run();
@@ -178,8 +182,9 @@ void NEB::run()
if (ineb == modify->nfix) error->all(FLERR,"NEB requires use of fix neb");
fneb = (FixNEB *) modify->fix[ineb];
- nall = 4;
- memory->create(all,nreplica,nall,"neb:all");
+ if (verbose) numall =7;
+ else numall = 4;
+ memory->create(all,nreplica,numall,"neb:all");
rdist = new double[nreplica];
// initialize LAMMPS
@@ -195,9 +200,11 @@ void NEB::run()
error->all(FLERR,"NEB requires damped dynamics minimizer");
// setup regular NEB minimization
+ FILE *uscreen = universe->uscreen;
+ FILE *ulogfile = universe->ulogfile;
- if (me_universe == 0 && universe->uscreen)
- fprintf(universe->uscreen,"Setting up regular NEB ...\n");
+ if (me_universe == 0 && uscreen)
+ fprintf(uscreen,"Setting up regular NEB ...\n");
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + n1steps;
@@ -209,16 +216,33 @@ void NEB::run()
update->minimize->setup();
if (me_universe == 0) {
- if (universe->uscreen)
- fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
- "GradV0 GradV1 GradVc "
- "EBF EBR RDT "
- "RD1 PE1 RD2 PE2 ... RDN PEN\n");
- if (universe->ulogfile)
- fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
- "GradV0 GradV1 GradVc "
- "EBF EBR RDT "
- "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+ if (uscreen) {
+ if (verbose) {
+ fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+ "RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
+ "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+ "... ReplicaForceN MaxAtomForceN\n");
+ } else {
+ fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+ "RDN PEN\n");
+ }
+ }
+
+ if (ulogfile) {
+ if (verbose) {
+ fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+ "RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
+ "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+ "... ReplicaForceN MaxAtomForceN\n");
+ } else {
+ fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
+ "RDN PEN\n");
+ }
+ }
}
print_status();
@@ -257,14 +281,14 @@ void NEB::run()
// setup climbing NEB minimization
// must reinitialize minimizer so it re-creates its fix MINIMIZE
- if (me_universe == 0 && universe->uscreen)
- fprintf(universe->uscreen,"Setting up climbing ...\n");
+ if (me_universe == 0 && uscreen)
+ fprintf(uscreen,"Setting up climbing ...\n");
if (me_universe == 0) {
- if (universe->uscreen)
- fprintf(universe->uscreen,"Climbing replica = %d\n",top+1);
- if (universe->ulogfile)
- fprintf(universe->ulogfile,"Climbing replica = %d\n",top+1);
+ if (uscreen)
+ fprintf(uscreen,"Climbing replica = %d\n",top+1);
+ if (ulogfile)
+ fprintf(ulogfile,"Climbing replica = %d\n",top+1);
}
update->beginstep = update->firststep = update->ntimestep;
@@ -279,16 +303,34 @@ void NEB::run()
update->minimize->setup();
if (me_universe == 0) {
- if (universe->uscreen)
- fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
- "GradV0 GradV1 GradVc "
- "EBF EBR RDT "
- "RD1 PE1 RD2 PE2 ... RDN PEN\n");
- if (universe->ulogfile)
- fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
- "GradV0 GradV1 GradVc "
- "EBF EBR RDT "
- "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+ if (uscreen)
+ if (verbose) {
+ fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc EBF EBR RDT "
+ "RD1 PE1 RD2 PE2 ... RDN PEN "
+ "pathangle1 angletangrad1 anglegrad1 gradV1 "
+ "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+ "... ReplicaForceN MaxAtomForceN\n");
+ } else {
+ fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc "
+ "EBF EBR RDT "
+ "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+ }
+ if (ulogfile)
+ if (verbose) {
+ fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc EBF EBR RDT "
+ "RD1 PE1 RD2 PE2 ... RDN PEN "
+ "pathangle1 angletangrad1 anglegrad1 gradV1 "
+ "ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
+ "... ReplicaForceN MaxAtomForceN\n");
+ } else {
+ fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
+ "GradV0 GradV1 GradVc "
+ "EBF EBR RDT "
+ "RD1 PE1 RD2 PE2 ... RDN PEN\n");
+ }
}
print_status();
@@ -321,16 +363,16 @@ void NEB::run()
/* ----------------------------------------------------------------------
read initial config atom coords from file
flag = 0
- only first replica opens file and reads it
- first replica bcasts lines to all replicas
- final replica stores coords
- intermediate replicas interpolate from coords
- new coord = replica fraction between current and final state
- initial replica does nothing
+ only first replica opens file and reads it
+ first replica bcasts lines to all replicas
+ final replica stores coords
+ intermediate replicas interpolate from coords
+ new coord = replica fraction between current and final state
+ initial replica does nothing
flag = 1
- each replica (except first) opens file and reads it
- each replica stores coords
- initial replica does nothing
+ each replica (except first) opens file and reads it
+ each replica stores coords
+ initial replica does nothing
------------------------------------------------------------------------- */
void NEB::readfile(char *file, int flag)
@@ -539,16 +581,29 @@ void NEB::print_status()
double fmaxatom;
MPI_Allreduce(&fnorminf,&fmaxatom,1,MPI_DOUBLE,MPI_MAX,roots);
- double one[4];
+ if (verbose) {
+ freplica = new double[nreplica];
+ MPI_Allgather(&fnorm2,1,MPI_DOUBLE,&freplica[0],1,MPI_DOUBLE,roots);
+ fmaxatomInRepl = new double[nreplica];
+ MPI_Allgather(&fnorminf,1,MPI_DOUBLE,&fmaxatomInRepl[0],1,MPI_DOUBLE,roots);
+ }
+
+ double one[numall];
one[0] = fneb->veng;
one[1] = fneb->plen;
one[2] = fneb->nlen;
- one[nall-1] = fneb->gradvnorm;
+ one[3] = fneb->gradlen;
+
+ if (verbose) {
+ one[4] = fneb->dotpath;
+ one[5] = fneb->dottangrad;
+ one[6] = fneb->dotgrad;
+ }
if (output->thermo->normflag) one[0] /= atom->natoms;
if (me == 0)
- MPI_Allgather(one,nall,MPI_DOUBLE,&all[0][0],nall,MPI_DOUBLE,roots);
- MPI_Bcast(&all[0][0],nall*nreplica,MPI_DOUBLE,0,world);
+ MPI_Allgather(one,numall,MPI_DOUBLE,&all[0][0],numall,MPI_DOUBLE,roots);
+ MPI_Bcast(&all[0][0],numall*nreplica,MPI_DOUBLE,0,world);
rdist[0] = 0.0;
for (int i = 1; i < nreplica; i++)
@@ -588,26 +643,56 @@ void NEB::print_status()
}
if (me_universe == 0) {
- if (universe->uscreen) {
- fprintf(universe->uscreen,BIGINT_FORMAT " %12.8g %12.8g ",
+ const double todeg=180.0/MY_PI;
+ FILE *uscreen = universe->uscreen;
+ FILE *ulogfile = universe->ulogfile;
+ if (uscreen) {
+ fprintf(uscreen,BIGINT_FORMAT " %12.8g %12.8g ",
update->ntimestep,fmaxreplica,fmaxatom);
- fprintf(universe->uscreen,"%12.8g %12.8g %12.8g ",
+ fprintf(uscreen,"%12.8g %12.8g %12.8g ",
gradvnorm0,gradvnorm1,gradvnormc);
- fprintf(universe->uscreen,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
+ fprintf(uscreen,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
for (int i = 0; i < nreplica; i++)
- fprintf(universe->uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
- fprintf(universe->uscreen,"\n");
+ fprintf(uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
+ if (verbose) {
+ fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+ NAN,180-acos(all[0][5])*todeg,180-acos(all[0][6])*todeg,
+ all[0][3],freplica[0],fmaxatomInRepl[0]);
+ for (int i = 1; i < nreplica-1; i++)
+ fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+ 180-acos(all[i][4])*todeg,180-acos(all[i][5])*todeg,
+ 180-acos(all[i][6])*todeg,all[i][3],freplica[i],
+ fmaxatomInRepl[i]);
+ fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+ NAN,180-acos(all[nreplica-1][5])*todeg,NAN,all[nreplica-1][3],
+ freplica[nreplica-1],fmaxatomInRepl[nreplica-1]);
+ }
+ fprintf(uscreen,"\n");
}
- if (universe->ulogfile) {
- fprintf(universe->ulogfile,BIGINT_FORMAT " %12.8g %12.8g ",
+
+ if (ulogfile) {
+ fprintf(ulogfile,BIGINT_FORMAT " %12.8g %12.8g ",
update->ntimestep,fmaxreplica,fmaxatom);
- fprintf(universe->ulogfile,"%12.8g %12.8g %12.8g ",
+ fprintf(ulogfile,"%12.8g %12.8g %12.8g ",
gradvnorm0,gradvnorm1,gradvnormc);
- fprintf(universe->ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
+ fprintf(ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
for (int i = 0; i < nreplica; i++)
- fprintf(universe->ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
- fprintf(universe->ulogfile,"\n");
- fflush(universe->ulogfile);
+ fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
+ if (verbose) {
+ fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+ NAN,180-acos(all[0][5])*todeg,180-acos(all[0][6])*todeg,
+ all[0][3],freplica[0],fmaxatomInRepl[0]);
+ for (int i = 1; i < nreplica-1; i++)
+ fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+ 180-acos(all[i][4])*todeg,180-acos(all[i][5])*todeg,
+ 180-acos(all[i][6])*todeg,all[i][3],freplica[i],
+ fmaxatomInRepl[i]);
+ fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
+ NAN,180-acos(all[nreplica-1][5])*todeg,NAN,all[nreplica-1][3],
+ freplica[nreplica-1],fmaxatomInRepl[nreplica-1]);
+ }
+ fprintf(ulogfile,"\n");
+ fflush(ulogfile);
}
}
}
diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h
index afedf0cdc5cb79ff891978fc4e20a0caa30cdc4c..8c2bcf9b165d459d8220c4ca5a448e9d2f771de5 100644
--- a/src/REPLICA/neb.h
+++ b/src/REPLICA/neb.h
@@ -38,6 +38,7 @@ class NEB : protected Pointers {
private:
int me,me_universe; // my proc ID in world and universe
int ireplica,nreplica;
+ bool verbose;
MPI_Comm uworld;
MPI_Comm roots; // MPI comm with 1 root proc from each world
FILE *fp;
@@ -49,9 +50,11 @@ class NEB : protected Pointers {
char *infile; // name of file containing final state
class FixNEB *fneb;
- int nall; // per-replica dimension of array all
+ int numall; // per-replica dimension of array all
double **all; // PE,plen,nlen,gradvnorm from each replica
double *rdist; // normalize reaction distance, 0 to 1
+ double *freplica; // force on an image
+ double *fmaxatomInRepl; // force on an image
void readfile(char *, int);
void open(char *);
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index e9c06dee5c42b27806fb9133bfc38abf5bcc6fca..d0c931a46609e7ec103ea351bff5e8f79b0bde45 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -50,7 +50,7 @@ enum{ISO,ANISO,TRICLINIC};
#define EPSILON 1.0e-7
#define SINERTIA 0.4 // moment of inertia prefactor for sphere
-#define EINERTIA 0.4 // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid
#define LINERTIA (1.0/12.0) // moment of inertia prefactor for line segment
/* ---------------------------------------------------------------------- */
@@ -267,6 +267,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
int seed;
langflag = 0;
+ reinitflag = 1;
+
tstat_flag = 0;
pstat_flag = 0;
allremap = 1;
@@ -501,6 +503,14 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
infile = new char[n];
strcpy(infile,arg[iarg+1]);
restart_file = 1;
+ reinitflag = 0;
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"reinit") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
+ if (strcmp("yes",arg[iarg+1]) == 0) reinitflag = 1;
+ else if (strcmp("no",arg[iarg+1]) == 0) reinitflag = 0;
+ else error->all(FLERR,"Illegal fix rigid command");
iarg += 2;
} else error->all(FLERR,"Illegal fix rigid command");
@@ -679,15 +689,15 @@ void FixRigid::init()
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
- // setup rigid bodies, using current atom info
- // only do initialization once, b/c properties may not be re-computable
- // especially if overlapping particles
- // do not do dynamic init if read body properties from infile
- // this is b/c the infile defines the static and dynamic properties
- // and may not be computable if contain overlapping particles
+ // setup rigid bodies, using current atom info. if reinitflag is not set,
+ // do the initialization only once, b/c properties may not be re-computable
+ // especially if overlapping particles.
+ // do not do dynamic init if read body properties from infile.
+ // this is b/c the infile defines the static and dynamic properties and may
+ // not be computable if contain overlapping particles.
// setup_bodies_static() reads infile itself
- if (!setupflag) {
+ if (reinitflag || !setupflag) {
setup_bodies_static();
if (!infile) setup_bodies_dynamic();
setupflag = 1;
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index a6d1f65e1c089aa9c76125bc46679259105c64c1..12439d42cfbc452022595dd9f6dfd27285096ea0 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -104,6 +104,7 @@ class FixRigid : public Fix {
int extended; // 1 if any particles have extended attributes
int orientflag; // 1 if particles store spatial orientation
int dorientflag; // 1 if particles store dipole orientation
+ int reinitflag; // 1 if re-initialize rigid bodies between runs
imageint *xcmimage; // internal image flags for atoms in rigid bodies
// set relative to in-box xcm of each body
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 2d8e736a1eef1ebf811c555259695ace712b8038..b4de4f53bb8d27e65341d03ee955285ff2e33630 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -41,10 +41,6 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
-// allocate space for static class variable
-
-FixRigidSmall *FixRigidSmall::frsptr;
-
#define MAXLINE 1024
#define CHUNK 1024
#define ATTRIBUTE_PERBODY 20
@@ -54,7 +50,7 @@ FixRigidSmall *FixRigidSmall::frsptr;
#define BIG 1.0e20
#define SINERTIA 0.4 // moment of inertia prefactor for sphere
-#define EINERTIA 0.4 // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid
#define LINERTIA (1.0/12.0) // moment of inertia prefactor for line segment
#define DELTA_BODY 10000
@@ -138,6 +134,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
langflag = 0;
infile = NULL;
onemols = NULL;
+ reinitflag = 1;
tstat_flag = 0;
pstat_flag = 0;
@@ -173,6 +170,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix rigid/small langevin period must be > 0.0");
if (seed <= 0) error->all(FLERR,"Illegal fix rigid/small command");
iarg += 5;
+
} else if (strcmp(arg[iarg],"infile") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
delete [] infile;
@@ -180,7 +178,16 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
infile = new char[n];
strcpy(infile,arg[iarg+1]);
restart_file = 1;
+ reinitflag = 0;
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"reinit") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
+ if (strcmp("yes",arg[iarg+1]) == 0) reinitflag = 1;
+ else if (strcmp("no",arg[iarg+1]) == 0) reinitflag = 0;
+ else error->all(FLERR,"Illegal fix rigid/small command");
iarg += 2;
+
} else if (strcmp(arg[iarg],"mol") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
int imol = atom->find_molecule(arg[iarg+1]);
@@ -520,14 +527,15 @@ void FixRigidSmall::init()
}
/* ----------------------------------------------------------------------
- setup static/dynamic properties of rigid bodies, using current atom info
- only do initialization once, b/c properties may not be re-computable
- especially if overlapping particles or bodies inserted from mol template
- do not do dynamic init if read body properties from infile
- this is b/c the infile defines the static and dynamic properties
- and may not be computable if contain overlapping particles
- setup_bodies_static() reads infile itself
- cannot do this until now, b/c requires comm->setup() to have setup stencil
+ setup static/dynamic properties of rigid bodies, using current atom info.
+ if reinitflag is not set, do the initialization only once, b/c properties
+ may not be re-computable especially if overlapping particles or bodies
+ are inserted from mol template.
+ do not do dynamic init if read body properties from infile. this
+ is b/c the infile defines the static and dynamic properties and may not
+ be computable if contain overlapping particles setup_bodies_static()
+ reads infile itself.
+ cannot do this until now, b/c requires comm->setup() to have setup stencil
invoke pre_neighbor() to insure body xcmimage flags are reset
needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
setup_bodies_static() invokes pre_neighbor itself
@@ -535,9 +543,13 @@ void FixRigidSmall::init()
void FixRigidSmall::setup_pre_neighbor()
{
- if (!setupflag) setup_bodies_static();
+ if (reinitflag || !setupflag)
+ setup_bodies_static();
else pre_neighbor();
- if (!setupflag && !infile) setup_bodies_dynamic();
+
+ if ((reinitflag || !setupflag) && !infile)
+ setup_bodies_dynamic();
+
setupflag = 1;
}
@@ -1031,7 +1043,7 @@ int FixRigidSmall::dof(int tgroup)
j = atom2body[i];
counts[j][2]++;
if (mask[i] & tgroupbit) {
- if (extended && eflags[i]) counts[j][1]++;
+ if (extended && (eflags[i] & ~(POINT | DIPOLE))) counts[j][1]++;
else counts[j][0]++;
}
}
@@ -1499,8 +1511,7 @@ void FixRigidSmall::create_bodies()
// func = update bbox with atom coords from every proc
// when done, have full bbox for every rigid body my atoms are part of
- frsptr = this;
- comm->ring(m,sizeof(double),buf,1,ring_bbox,NULL);
+ comm->ring(m,sizeof(double),buf,1,ring_bbox,NULL,(void *)this);
// check if any bbox is size 0.0, meaning rigid body is a single particle
@@ -1549,8 +1560,7 @@ void FixRigidSmall::create_bodies()
// func = update idclose,rsqclose with atom IDs from every proc
// when done, have idclose for every rigid body my atoms are part of
- frsptr = this;
- comm->ring(m,sizeof(double),buf,2,ring_nearest,NULL);
+ comm->ring(m,sizeof(double),buf,2,ring_nearest,NULL,(void *)this);
// set bodytag of all owned atoms, based on idclose
// find max value of rsqclose across all procs
@@ -1581,8 +1591,7 @@ void FixRigidSmall::create_bodies()
// when done, have rsqfar for all atoms in bodies I own
rsqfar = 0.0;
- frsptr = this;
- comm->ring(m,sizeof(double),buf,3,ring_farthest,NULL);
+ comm->ring(m,sizeof(double),buf,3,ring_farthest,NULL,(void *)this);
// find maxextent of rsqfar across all procs
// if defined, include molecule->maxextent
@@ -1609,8 +1618,9 @@ void FixRigidSmall::create_bodies()
update bounding box for rigid bodies my atoms are part of
------------------------------------------------------------------------- */
-void FixRigidSmall::ring_bbox(int n, char *cbuf)
+void FixRigidSmall::ring_bbox(int n, char *cbuf, void *ptr)
{
+ FixRigidSmall *frsptr = (FixRigidSmall *) ptr;
std::map<tagint,int> *hash = frsptr->hash;
double **bbox = frsptr->bbox;
@@ -1641,8 +1651,9 @@ void FixRigidSmall::ring_bbox(int n, char *cbuf)
update nearest atom to body center for rigid bodies my atoms are part of
------------------------------------------------------------------------- */
-void FixRigidSmall::ring_nearest(int n, char *cbuf)
+void FixRigidSmall::ring_nearest(int n, char *cbuf, void *ptr)
{
+ FixRigidSmall *frsptr = (FixRigidSmall *) ptr;
std::map<tagint,int> *hash = frsptr->hash;
double **ctr = frsptr->ctr;
tagint *idclose = frsptr->idclose;
@@ -1681,8 +1692,9 @@ void FixRigidSmall::ring_nearest(int n, char *cbuf)
update rsqfar = distance from owning atom to other atom
------------------------------------------------------------------------- */
-void FixRigidSmall::ring_farthest(int n, char *cbuf)
+void FixRigidSmall::ring_farthest(int n, char *cbuf, void *ptr)
{
+ FixRigidSmall *frsptr = (FixRigidSmall *) ptr;
double **x = frsptr->atom->x;
imageint *image = frsptr->atom->image;
int nlocal = frsptr->atom->nlocal;
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 9c89bab885cf2365a24351b56e3eafc41510d853..b07dea4f333ea3f27b7919fb74a4b2c52fc9585e 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -31,10 +31,6 @@ class FixRigidSmall : public Fix {
friend class ComputeRigidLocal;
public:
- // static variable for ring communication callback to access class data
-
- static FixRigidSmall *frsptr;
-
FixRigidSmall(class LAMMPS *, int, char **);
virtual ~FixRigidSmall();
virtual int setmask();
@@ -131,6 +127,7 @@ class FixRigidSmall : public Fix {
int extended; // 1 if any particles have extended attributes
int orientflag; // 1 if particles store spatial orientation
int dorientflag; // 1 if particles store dipole orientation
+ int reinitflag; // 1 if re-initialize rigid bodies between runs
int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE; // bitmasks for eflags
int OMEGA,ANGMOM,TORQUE;
@@ -199,9 +196,9 @@ class FixRigidSmall : public Fix {
// callback functions for ring communication
- static void ring_bbox(int, char *);
- static void ring_nearest(int, char *);
- static void ring_farthest(int, char *);
+ static void ring_bbox(int, char *, void *);
+ static void ring_nearest(int, char *, void *);
+ static void ring_farthest(int, char *, void *);
// debug
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 5c993ee85933ff85b47710252be968e6e7905792..36f56aa2957cb7c8dc0de6b12a40ca9378f4505a 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -39,10 +39,6 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
-// allocate space for static class variable
-
-FixShake *FixShake::fsptr;
-
#define BIG 1.0e20
#define MASSDELTA 0.1
@@ -844,8 +840,7 @@ void FixShake::find_clusters()
// cycle buffer around ring of procs back to self
- fsptr = this;
- comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf);
+ comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf,(void *)this);
// store partner info returned to me
@@ -970,8 +965,7 @@ void FixShake::find_clusters()
// cycle buffer around ring of procs back to self
- fsptr = this;
- comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf);
+ comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf,(void *)this);
// store partner info returned to me
@@ -1123,8 +1117,7 @@ void FixShake::find_clusters()
// cycle buffer around ring of procs back to self
- fsptr = this;
- comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL);
+ comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL,(void *)this);
memory->destroy(buf);
@@ -1211,8 +1204,9 @@ void FixShake::find_clusters()
search for bond with 1st atom and fill in bondtype
------------------------------------------------------------------------- */
-void FixShake::ring_bonds(int ndatum, char *cbuf)
+void FixShake::ring_bonds(int ndatum, char *cbuf, void *ptr)
{
+ FixShake *fsptr = (FixShake *)ptr;
Atom *atom = fsptr->atom;
double *rmass = atom->rmass;
double *mass = atom->mass;
@@ -1248,8 +1242,9 @@ void FixShake::ring_bonds(int ndatum, char *cbuf)
if I own partner, fill in nshake value
------------------------------------------------------------------------- */
-void FixShake::ring_nshake(int ndatum, char *cbuf)
+void FixShake::ring_nshake(int ndatum, char *cbuf, void *ptr)
{
+ FixShake *fsptr = (FixShake *)ptr;
Atom *atom = fsptr->atom;
int nlocal = atom->nlocal;
@@ -1269,8 +1264,9 @@ void FixShake::ring_nshake(int ndatum, char *cbuf)
if I own partner, fill in nshake value
------------------------------------------------------------------------- */
-void FixShake::ring_shake(int ndatum, char *cbuf)
+void FixShake::ring_shake(int ndatum, char *cbuf, void *ptr)
{
+ FixShake *fsptr = (FixShake *)ptr;
Atom *atom = fsptr->atom;
int nlocal = atom->nlocal;
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index ff12b9e120cb54f17111e7df618fc971dba39507..12809a254a064524de4043af5d3fdccaa3646ff1 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -134,10 +134,9 @@ class FixShake : public Fix {
// static variable for ring communication callback to access class data
// callback functions for ring communication
- static FixShake *fsptr;
- static void ring_bonds(int, char *);
- static void ring_nshake(int, char *);
- static void ring_shake(int, char *);
+ static void ring_bonds(int, char *, void *);
+ static void ring_nshake(int, char *, void *);
+ static void ring_shake(int, char *, void *);
};
}
diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README
index 516f18c36cc67c1dec308bf8cd5114a0a1e7e3d9..735f005f54e03e5024bdc51172453d986876f7c0 100644
--- a/src/USER-CGDNA/README
+++ b/src/USER-CGDNA/README
@@ -39,10 +39,10 @@ of the LAMMPS manual).
The creator of this package is:
Dr Oliver Henrich
-University of Strathclyde, UK
+University of Strathclyde, Glasgow, UK
+oliver.henrich at strath.ac.uk
University of Edinburgh, UK
-ohenrich@ph.ed.ac.uk
-o.henrich@epcc.ed.ac.uk
+ohenrich at staffmail.ed.ac.uk
--------------------------------------------------------------------------
diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp
index e85d1e9c8e9ab139ad776e5abe399d9c6f3a9a76..d14c1e0ddbdfe7eaf25548229e467550cc455f88 100644
--- a/src/USER-DPD/fix_shardlow.cpp
+++ b/src/USER-DPD/fix_shardlow.cpp
@@ -184,12 +184,12 @@ void FixShardlow::setup(int vflag)
bool fixShardlow = false;
for (int i = 0; i < modify->nfix; i++)
- if (strcmp(modify->fix[i]->style,"nvt") == 0 || strcmp(modify->fix[i]->style,"npt") == 0)
+ if (strncmp(modify->fix[i]->style,"nvt",3) == 0 || strncmp(modify->fix[i]->style,"npt",3) == 0)
error->all(FLERR,"Cannot use constant temperature integration routines with DPD.");
for (int i = 0; i < modify->nfix; i++){
- if (strcmp(modify->fix[i]->style,"shardlow") == 0) fixShardlow = true;
- if (strcmp(modify->fix[i]->style,"nve") == 0 || (strcmp(modify->fix[i]->style,"nph") == 0)){
+ if (strncmp(modify->fix[i]->style,"shardlow",3) == 0) fixShardlow = true;
+ if (strncmp(modify->fix[i]->style,"nve",3) == 0 || (strncmp(modify->fix[i]->style,"nph",3) == 0)){
if(fixShardlow) break;
else error->all(FLERR,"The deterministic integrator must follow fix shardlow in the input file.");
}
diff --git a/src/USER-DRUDE/fix_drude.cpp b/src/USER-DRUDE/fix_drude.cpp
index 77253d1bb19e634132d358ef20844451dbc5426c..894757baa087e55c8eca84444ac17ea61478ae3b 100644
--- a/src/USER-DRUDE/fix_drude.cpp
+++ b/src/USER-DRUDE/fix_drude.cpp
@@ -28,8 +28,6 @@
using namespace LAMMPS_NS;
using namespace FixConst;
-FixDrude *FixDrude::sptr = NULL;
-
/* ---------------------------------------------------------------------- */
FixDrude::FixDrude(LAMMPS *lmp, int narg, char **arg) :
@@ -111,7 +109,6 @@ void FixDrude::build_drudeid(){
std::vector<tagint> core_drude_vec;
partner_set = new std::set<tagint>[nlocal]; // Temporary sets of bond partner tags
- sptr = this;
if (atom->molecular == 1)
{
// Build list of my atoms' bond partners
@@ -149,7 +146,7 @@ void FixDrude::build_drudeid(){
// Loop on procs to fill my atoms' sets of bond partners
comm->ring(core_drude_vec.size(), sizeof(tagint),
(char *) core_drude_vec.data(),
- 4, ring_build_partner, NULL, 1);
+ 4, ring_build_partner, NULL, (void *)this, 1);
// Build the list of my Drudes' tags
// The only bond partners of a Drude particle is its core,
@@ -165,7 +162,7 @@ void FixDrude::build_drudeid(){
// so that each core finds its Drude.
comm->ring(drude_vec.size(), sizeof(tagint),
(char *) drude_vec.data(),
- 3, ring_search_drudeid, NULL, 1);
+ 3, ring_search_drudeid, NULL, (void *)this, 1);
delete [] partner_set;
}
@@ -174,14 +171,15 @@ void FixDrude::build_drudeid(){
* Look in my cores' bond partner tags if there is a Drude tag.
* If so fill this core's dureid.
------------------------------------------------------------------------- */
-void FixDrude::ring_search_drudeid(int size, char *cbuf){
+void FixDrude::ring_search_drudeid(int size, char *cbuf, void *ptr){
// Search for the drude partner of my cores
- Atom *atom = sptr->atom;
+ FixDrude *fdptr = (FixDrude *) ptr;
+ Atom *atom = fdptr->atom;
int nlocal = atom->nlocal;
int *type = atom->type;
- std::set<tagint> *partner_set = sptr->partner_set;
- tagint *drudeid = sptr->drudeid;
- int *drudetype = sptr->drudetype;
+ std::set<tagint> *partner_set = fdptr->partner_set;
+ tagint *drudeid = fdptr->drudeid;
+ int *drudetype = fdptr->drudetype;
tagint *first = (tagint *) cbuf;
tagint *last = first + size;
@@ -203,11 +201,12 @@ void FixDrude::ring_search_drudeid(int size, char *cbuf){
* buffer contains bond partners. Look for my atoms and add their partner's
* tag in its set of bond partners.
------------------------------------------------------------------------- */
-void FixDrude::ring_build_partner(int size, char *cbuf){
+void FixDrude::ring_build_partner(int size, char *cbuf, void *ptr){
// Add partners from incoming list
- Atom *atom = sptr->atom;
+ FixDrude *fdptr = (FixDrude *) ptr;
+ Atom *atom = fdptr->atom;
int nlocal = atom->nlocal;
- std::set<tagint> *partner_set = sptr->partner_set;
+ std::set<tagint> *partner_set = fdptr->partner_set;
tagint *it = (tagint *) cbuf;
tagint *last = it + size;
@@ -338,11 +337,11 @@ void FixDrude::rebuild_special(){
// Remove Drude particles from the special lists of each proc
comm->ring(drude_vec.size(), sizeof(tagint),
(char *) drude_vec.data(),
- 9, ring_remove_drude, NULL, 1);
+ 9, ring_remove_drude, NULL, (void *)this, 1);
// Add back Drude particles in the lists just after their core
comm->ring(core_drude_vec.size(), sizeof(tagint),
(char *) core_drude_vec.data(),
- 10, ring_add_drude, NULL, 1);
+ 10, ring_add_drude, NULL, (void *)this, 1);
// Check size of special list
nspecmax_loc = 0;
@@ -373,16 +372,17 @@ void FixDrude::rebuild_special(){
// Copy core's list into their drude list
comm->ring(core_special_vec.size(), sizeof(tagint),
(char *) core_special_vec.data(),
- 11, ring_copy_drude, NULL, 1);
+ 11, ring_copy_drude, NULL, (void *)this, 1);
}
/* ----------------------------------------------------------------------
* When receive buffer, build a set of drude tags, look into my atoms'
* special list if some tags are drude particles. If so, remove it.
------------------------------------------------------------------------- */
-void FixDrude::ring_remove_drude(int size, char *cbuf){
+void FixDrude::ring_remove_drude(int size, char *cbuf, void *ptr){
// Remove all drude particles from special list
- Atom *atom = sptr->atom;
+ FixDrude *fdptr = (FixDrude *) ptr;
+ Atom *atom = fdptr->atom;
int nlocal = atom->nlocal;
int **nspecial = atom->nspecial;
tagint **special = atom->special;
@@ -390,7 +390,7 @@ void FixDrude::ring_remove_drude(int size, char *cbuf){
tagint *first = (tagint *) cbuf;
tagint *last = first + size;
std::set<tagint> drude_set(first, last);
- int *drudetype = sptr->drudetype;
+ int *drudetype = fdptr->drudetype;
for (int i=0; i<nlocal; i++) {
if (drudetype[type[i]] == DRUDE_TYPE) continue;
@@ -415,16 +415,17 @@ void FixDrude::ring_remove_drude(int size, char *cbuf){
* Loop on my atoms' special list to find core tags. Insert their Drude
* particle if they have one.
------------------------------------------------------------------------- */
-void FixDrude::ring_add_drude(int size, char *cbuf){
+void FixDrude::ring_add_drude(int size, char *cbuf, void *ptr){
// Assume special array size is big enough
// Add all particle just after their core in the special list
- Atom *atom = sptr->atom;
+ FixDrude *fdptr = (FixDrude *) ptr;
+ Atom *atom = fdptr->atom;
int nlocal = atom->nlocal;
int **nspecial = atom->nspecial;
tagint **special = atom->special;
int *type = atom->type;
- tagint *drudeid = sptr->drudeid;
- int *drudetype = sptr->drudetype;
+ tagint *drudeid = fdptr->drudeid;
+ int *drudetype = fdptr->drudetype;
tagint *first = (tagint *) cbuf;
tagint *last = first + size;
@@ -471,15 +472,16 @@ void FixDrude::ring_add_drude(int size, char *cbuf){
* in the buffer. Loop on my Drude particles and copy their special
* info from that of their core if the latter is found in the map.
------------------------------------------------------------------------- */
-void FixDrude::ring_copy_drude(int size, char *cbuf){
+void FixDrude::ring_copy_drude(int size, char *cbuf, void *ptr){
// Copy special list of drude from its core (except itself)
- Atom *atom = sptr->atom;
+ FixDrude *fdptr = (FixDrude *) ptr;
+ Atom *atom = fdptr->atom;
int nlocal = atom->nlocal;
int **nspecial = atom->nspecial;
tagint **special = atom->special;
int *type = atom->type;
- tagint *drudeid = sptr->drudeid;
- int *drudetype = sptr->drudetype;
+ tagint *drudeid = fdptr->drudeid;
+ int *drudetype = fdptr->drudetype;
tagint *first = (tagint *) cbuf;
tagint *last = first + size;
diff --git a/src/USER-DRUDE/fix_drude.h b/src/USER-DRUDE/fix_drude.h
index ca2fc9fdb9a25f0c6e344f62282371e2622bb180..6775dcee6f5e25d150fa976fa8e8e2280ad8299f 100644
--- a/src/USER-DRUDE/fix_drude.h
+++ b/src/USER-DRUDE/fix_drude.h
@@ -50,16 +50,15 @@ class FixDrude : public Fix {
private:
int rebuildflag;
- static FixDrude *sptr;
std::set<tagint> * partner_set;
void build_drudeid();
- static void ring_search_drudeid(int size, char *cbuf);
- static void ring_build_partner(int size, char *cbuf);
+ static void ring_search_drudeid(int size, char *cbuf, void *ptr);
+ static void ring_build_partner(int size, char *cbuf, void *ptr);
void rebuild_special();
- static void ring_remove_drude(int size, char *cbuf);
- static void ring_add_drude(int size, char *cbuf);
- static void ring_copy_drude(int size, char *cbuf);
+ static void ring_remove_drude(int size, char *cbuf, void *ptr);
+ static void ring_add_drude(int size, char *cbuf, void *ptr);
+ static void ring_copy_drude(int size, char *cbuf, void *ptr);
};
}
diff --git a/src/USER-INTEL/README b/src/USER-INTEL/README
index e32a09c45c76251f74ab5e0437a8fc84463e7a93..c02014d0ce9b5e9ea16948b97a78b081dd84fefb 100644
--- a/src/USER-INTEL/README
+++ b/src/USER-INTEL/README
@@ -4,6 +4,7 @@
--------------------------------
W. Michael Brown (Intel) michael.w.brown at intel.com
+ William McDoniel (RWTH Aachen University)
Rodrigo Canales (RWTH Aachen University)
Markus H�hnerbach (RWTH Aachen University)
Stan Moore (Sandia)
@@ -14,15 +15,25 @@
-----------------------------------------------------------------------------
-This package is based on the USER-OMP package and provides LAMMPS styles that:
+This package provides LAMMPS styles that:
1. include support for single and mixed precision in addition to double.
2. include modifications to support vectorization for key routines
+ 3. include modifications for data layouts to improve cache efficiency
3. include modifications to support offload to Intel(R) Xeon Phi(TM)
coprocessors
-----------------------------------------------------------------------------
+For Intel server processors codenamed "Skylake", the following flags should
+be added or changed in the Makefile depending on the version:
+
+2017 update 2 - No changes needed
+2017 updates 3 or 4 - Use -xCOMMON-AVX512 and not -xHost or -xCORE-AVX512
+2018 or newer - Use -xHost or -xCORE-AVX512 and -qopt-zmm-usage=high
+
+-----------------------------------------------------------------------------
+
When using the suffix command with "intel", intel styles will be used if they
exist. If the suffix command is used with "hybrid intel omp" and the USER-OMP
USER-OMP styles will be used whenever USER-INTEL styles are not available. This
diff --git a/src/USER-INTEL/TEST/README b/src/USER-INTEL/TEST/README
index cf14fb323787d065a4c2a9a75ccbf330ff603279..758c37bf56edd69e7d618ef9d68345a3c9057dfa 100644
--- a/src/USER-INTEL/TEST/README
+++ b/src/USER-INTEL/TEST/README
@@ -4,6 +4,7 @@
# in.intel.lj - Atomic fluid (LJ Benchmark)
# in.intel.rhodo - Protein (Rhodopsin Benchmark)
# in.intel.lc - Liquid Crystal w/ Gay-Berne potential
+# in.intel.eam - Copper benchmark with Embedded Atom Method
# in.intel.sw - Silicon benchmark with Stillinger-Weber
# in.intel.tersoff - Silicon benchmark with Tersoff
# in.intel.water - Coarse-grain water benchmark using Stillinger-Weber
@@ -11,19 +12,26 @@
#############################################################################
#############################################################################
-# Expected Timesteps/second with turbo on and HT enabled, LAMMPS 18-Jun-2016
+# Expected Timesteps/second with turbo on and HT enabled, LAMMPS June-2017
+# - Compiled w/ Intel Parallel Studio 2017u2 and Makefile.intel_cpu_intelmpi
#
# Xeon E5-2697v4 Xeon Phi 7250
#
-# in.intel.lj - 162.764 179.148
-# in.intel.rhodo - 11.633 13.668
-# in.intel.lc - 19.136 24.863
-# in.intel.sw - 139.048 152.026
-# in.intel.tersoff - 82.663 92.985
-# in.intel.water - 59.838 85.704
+# in.intel.lj - 199.5 282.3
+# in.intel.rhodo - 12.4 17.5
+# in.intel.lc - 19.0 25.7
+# in.intel.eam - 59.4 92.8
+# in.intel.sw - 132.4 161.9
+# in.intel.tersoff - 83.3 101.1
+# in.intel.water - 53.4 90.3
#
#############################################################################
+#############################################################################
+# For Skylake server (Xeon) architectures, see notes in the USER-INTEL/README
+# for build flags that should be used.
+#############################################################################
+
#############################################################################
# For Haswell (Xeon v3) architectures, depending on the compiler version,
# it may give better performance to compile for an AVX target (with -xAVX
@@ -42,7 +50,18 @@
# -v m 0.5 # Run for half as long
#############################################################################
-# Example for running benchmarks:
+#############################################################################
+# The LAMMPS newton setting can be controlled from the commandline for the
+# benchmarks with the N variable:
+#
+# -v N on # newton on
+# -v N off # newton off
+#
+# The default is on for all of the benchmarks except for LJ where the off
+# setting performs best with the USER-INTEL package
+#############################################################################
+
+# Example for running benchmarks (see run_benchmarks.sh for script):
# Number of physical cores per node not including hyperthreads
export LMP_CORES=28
@@ -57,26 +76,35 @@ export LMP_BIN=../../lmp_intel_cpu
# LAMMPS root directory
export LMP_ROOT=../../../
-source /opt/intel/parallel_studio_xe_2016.2.062/psxevars.sh
+source source /opt/intel/parallel_studio_xe_2017.2.050/psxevars.sh
+export KMP_BLOCKTIME=0
export I_MPI_PIN_DOMAIN=core
export I_MPI_FABRICS=shm # For single node
+# ONLY FOR INTEL XEON PHI x200 SERIES PROCESSORS
+export I_MPI_SHM_LMT=shm
+
# Generate the restart file for use with liquid crystal benchmark
mpirun -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none
# Benchmark to run
export bench=in.intel.lj
+#############################################################################
+# For Intel Xeon Phi x200 series processors best performance is achieved by
+# using MCDRAM. In flat mode, this can be achieved with numactl,
+# MPI environment variables, or other options provided by batch schedulers
+#############################################################################
#############################################################################
# To run without a optimization package
#############################################################################
-mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none
+mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -v N on
#############################################################################
# To run with USER-OMP package
#############################################################################
-mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk omp 0 -sf omp
+mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk omp 0 -sf omp -v N on
#############################################################################
# To run with USER-INTEL package and no coprocessor
@@ -89,6 +117,9 @@ mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 0 -sf intel
mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 1 -sf intel
#############################################################################
-# If using PPPM (in.intel.rhodo) on Intel Xeon Phi x200 series processors
+# If using PPPM (e.g. in.intel.rhodo) on Intel Xeon Phi x200 series
+# or Skylake processors
#############################################################################
-mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 0 omp 3 lrt yes -sf intel
+export KMP_AFFINITY=none
+rthreads=$((OMP_NUM_THREADS-1))
+mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 0 omp $rthreads lrt yes -sf intel
diff --git a/src/USER-INTEL/TEST/in.intel.eam b/src/USER-INTEL/TEST/in.intel.eam
index e9523a5dd1d062f0ba56c417f3c0cb23c9843541..5a3b3064afae85b831b00b333a726d242b6e105f 100644
--- a/src/USER-INTEL/TEST/in.intel.eam
+++ b/src/USER-INTEL/TEST/in.intel.eam
@@ -1,4 +1,6 @@
# bulk Cu lattice
+
+variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 3100 # Main Run Timesteps
variable m index 1 # Main Run Timestep Multiplier
@@ -13,6 +15,7 @@ variable z index 2
variable rr equal floor($t*$m)
variable root getenv LMP_ROOT
+newton $N
if "$n > 0" then "processors * * * grid numa"
variable xx equal 20*$x
diff --git a/src/USER-INTEL/TEST/in.intel.lc b/src/USER-INTEL/TEST/in.intel.lc
index 0172ba3b4dbe4f1bf01ac8c1ec3455e3b87689d0..411f5d830df60b966675adc65399984690f347f7 100644
--- a/src/USER-INTEL/TEST/in.intel.lc
+++ b/src/USER-INTEL/TEST/in.intel.lc
@@ -3,6 +3,7 @@
# shape: 2 1.5 1
# cutoff 4.0 with skin 0.8
+variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 840 # Main Run Timesteps
variable m index 1 # Main Run Timestep Multiplier
@@ -15,6 +16,7 @@ variable z index 2
variable rr equal floor($t*$m)
+newton $N
if "$n > 0" then "processors * * * grid numa"
units lj
diff --git a/src/USER-INTEL/TEST/in.intel.lj b/src/USER-INTEL/TEST/in.intel.lj
index 8931ca24bcf41ffc8868bfa03e6fc7daed6e5340..2b724f6014a6068b63653e5b30da870b03160bc9 100644
--- a/src/USER-INTEL/TEST/in.intel.lj
+++ b/src/USER-INTEL/TEST/in.intel.lj
@@ -1,5 +1,6 @@
# 3d Lennard-Jones melt
+variable N index off # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 7900 # Main Run Timesteps
variable m index 1 # Main Run Timestep Multiplier
@@ -15,6 +16,7 @@ variable yy equal 20*$y
variable zz equal 20*$z
variable rr equal floor($t*$m)
+newton $N
if "$n > 0" then "processors * * * grid numa"
units lj
diff --git a/src/USER-INTEL/TEST/in.intel.rhodo b/src/USER-INTEL/TEST/in.intel.rhodo
index 7b3b09260790b662fc6ef47e06d95d32d8a369c8..05145d79c0d507819b2946f74a59d7c645b99459 100644
--- a/src/USER-INTEL/TEST/in.intel.rhodo
+++ b/src/USER-INTEL/TEST/in.intel.rhodo
@@ -1,5 +1,6 @@
# Rhodopsin model
+variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 520 # Main Run Timesteps
variable m index 1 # Main Run Timestep Multiplier
@@ -16,10 +17,11 @@ variable z index 2
variable rr equal floor($t*$m)
variable root getenv LMP_ROOT
+newton $N
if "$n > 0" then "processors * * * grid numa"
units real
-neigh_modify delay 5 every 1 binsize $b
+neigh_modify delay 5 every 1
atom_style full
bond_style harmonic
diff --git a/src/USER-INTEL/TEST/in.intel.sw b/src/USER-INTEL/TEST/in.intel.sw
index 077c9bb4fb8831e5e2fdc50bec479267f1135e17..494f58dea39c4d33fa4076c7ac4f241926bdd40e 100644
--- a/src/USER-INTEL/TEST/in.intel.sw
+++ b/src/USER-INTEL/TEST/in.intel.sw
@@ -1,5 +1,6 @@
# bulk Si via Stillinger-Weber
+variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 6200 # Main Run Timesteps
variable m index 1 # Main Run Timestep Multiplier
@@ -16,6 +17,7 @@ variable zz equal 10*$z
variable rr equal floor($t*$m)
variable root getenv LMP_ROOT
+newton $N
if "$n > 0" then "processors * * * grid numa"
units metal
diff --git a/src/USER-INTEL/TEST/in.intel.tersoff b/src/USER-INTEL/TEST/in.intel.tersoff
index f0c6a88f75c254eac2bb38e44edd976ad1dd7636..574b29f674b27067cc8bffe07af3dd2d755960bd 100644
--- a/src/USER-INTEL/TEST/in.intel.tersoff
+++ b/src/USER-INTEL/TEST/in.intel.tersoff
@@ -1,5 +1,6 @@
# bulk Si via Tersoff
+variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 2420 # Main Run Timesteps
variable m index 1 # Main Run Timestep Multiplier
@@ -16,6 +17,7 @@ variable zz equal 10*$z
variable rr equal floor($t*$m)
variable root getenv LMP_ROOT
+newton $N
if "$n > 0" then "processors * * * grid numa"
units metal
diff --git a/src/USER-INTEL/TEST/in.intel.water b/src/USER-INTEL/TEST/in.intel.water
index 1c1fca311fa2b75ec090acf5eb1b4afdb100f08c..0643def19ed933119d1040243e4af1d427158e1f 100644
--- a/src/USER-INTEL/TEST/in.intel.water
+++ b/src/USER-INTEL/TEST/in.intel.water
@@ -1,5 +1,6 @@
# Coarse-grain water simulation using Stillinger-Weber
+variable N index on # Newton Setting
variable w index 10 # Warmup Timesteps
variable t index 2600 # Main Run Timesteps
variable m index 1 # Main Run Timestep Multiplier
@@ -11,6 +12,7 @@ variable y index 2
variable z index 2
variable rr equal floor($t*$m)
+newton $N
if "$n > 0" then "processors * * * grid numa"
units real
diff --git a/src/USER-INTEL/TEST/in.lc_generate_restart b/src/USER-INTEL/TEST/in.lc_generate_restart
index 8ae53c5c8e332a30c2b30216f28ed01d0ce532ad..30d593f2cdb8ac039f029b2321e3caf73a2a7216 100644
--- a/src/USER-INTEL/TEST/in.lc_generate_restart
+++ b/src/USER-INTEL/TEST/in.lc_generate_restart
@@ -4,13 +4,13 @@
# cutoff 4.0 with skin 0.8
# NPT, T=2.4, P=8.0
-variable x index 1
-variable y index 1
-variable z index 1
+variable xt index 1
+variable yt index 1
+variable zt index 1
-variable i equal $x*32
-variable j equal $y*32
-variable k equal $z*32
+variable i equal ${xt}*32
+variable j equal ${yt}*32
+variable k equal ${zt}*32
units lj
atom_style ellipsoid
diff --git a/src/USER-INTEL/TEST/run_benchmarks.sh b/src/USER-INTEL/TEST/run_benchmarks.sh
new file mode 100755
index 0000000000000000000000000000000000000000..10bd79e0d1fd6bd0197c41b555266e7a70fa2815
--- /dev/null
+++ b/src/USER-INTEL/TEST/run_benchmarks.sh
@@ -0,0 +1,86 @@
+#!/bin/bash
+
+#########################################################################
+# Adjust settings below for your system
+#########################################################################
+
+# --------------------- MPI Launch Command
+
+export MPI="mpirun"
+#export MPI="numactl -p 1 mpirun" # -- Systems w/ MCDRAM in flat mode
+
+# ------------- Name and location of the LAMMPS binary
+
+export LMP_BIN=../../lmp_intel_cpu_intelmpi
+#export LMP_BIN=../../lmp_knl
+
+# ------------- Directory containing the LAMMPS installation
+
+export LMP_ROOT=../../../
+
+# ------------- Number of physical cores (not HW threads)
+
+export LMP_CORES=36 # -- For Intel Xeon E5-2697v4 SKU
+#export LMP_CORES=68 # -- For Intel Xeon Phi x200 7250 SKU
+
+# ------------- Number of HW threads to use in tests
+
+export LMP_THREAD_LIST="2" # -- For 2 threads per core w/ HT enabled
+#export LMP_THREAD_LIST="2 4" # -- For 2 threads per core w/ HT enabled
+
+# ------------- MPI Tuning Parameters
+
+#export I_MPI_SHM_LMT=shm # -- Uncomment for Xeon Phi x200 series
+
+# ------------- Library locations for build
+
+#source /opt/intel/parallel_studio_xe_2017.2.050/psxevars.sh
+
+#########################################################################
+# End settings for your system
+#########################################################################
+
+export WORKLOADS="lj rhodo rhodo_lrt lc sw water eam"
+export LMP_ARGS="-pk intel 0 -sf intel -screen none -v d 1"
+export RLMP_ARGS="-pk intel 0 lrt yes -sf intel -screen none -v d 1"
+
+export LOG_DIR_HEADER=`echo $LMP_BIN | sed 's/\.\.\///g' | sed 's/\.\///g'`
+export LOG_DIR_HOST=`hostname`
+export DATE_STRING=`date +%s`
+export LOG_DIR=$LOG_DIR_HOST"_"$LOG_DIR_HEADER"_"$DATE_STRING
+mkdir $LOG_DIR
+
+export I_MPI_PIN_DOMAIN=core
+export I_MPI_FABRICS=shm
+export KMP_BLOCKTIME=0
+
+echo -n "Creating restart file...."
+$MPI -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none $LMP_ARGS
+echo "Done."
+for threads in $LMP_THREAD_LIST
+do
+ export OMP_NUM_THREADS=$threads
+ for workload in $WORKLOADS
+ do
+ export LOGFILE=$LOG_DIR/$workload.$LMP_CORES"c"$threads"t".log
+ echo "Running $LOGFILE"
+ cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $LMP_ARGS";
+ rthreads=$threads
+ unset KMP_AFFINITY
+ $cmd
+
+ # - For benchmarks with PPPM, also try LRT mode
+ if [ $workload = "rhodo" ]; then
+ export LOGFILE=$LOG_DIR/$workload"_lrt".$LMP_CORES"c"$threads"t".log
+ cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $RLMP_ARGS";
+ rthreads=$((threads-1))
+ export KMP_AFFINITY=none
+ export OMP_NUM_THREADS=$rthreads
+ echo " $cmd" >> $LOG_DIR/commands.info
+ $cmd
+ fi
+ done
+done
+
+# Performance reported by LAMMPS (Timesteps/second ignoring warm-up run)
+grep Perf $LOG_DIR/*.log | awk 'BEGIN{n=1}n%2==0{print $0}{n++}' | sed 's/\/day//g' | sed 's/steps\/s/steps_s/g' | sed 's/hours\/ns//g' | sed 's/.*\///g' | sed 's/\.log:Performance://g' | awk '{c=NF-1; print $1,$c}'
diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp
index aafc765c6be9e76216299dacc97996dec219061c..d55afd47427302169ec649f8a12bc1a9e6012681 100644
--- a/src/USER-INTEL/angle_charmm_intel.cpp
+++ b/src/USER-INTEL/angle_charmm_intel.cpp
@@ -37,7 +37,7 @@ typedef struct { int a,b,c,t; } int4_t;
/* ---------------------------------------------------------------------- */
-AngleCharmmIntel::AngleCharmmIntel(LAMMPS *lmp) : AngleCharmm(lmp)
+AngleCharmmIntel::AngleCharmmIntel(LAMMPS *lmp) : AngleCharmm(lmp)
{
suffix_flag |= Suffix::INTEL;
}
@@ -74,23 +74,23 @@ void AngleCharmmIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void AngleCharmmIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -102,10 +102,10 @@ void AngleCharmmIntel::compute(int eflag, int vflag,
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void AngleCharmmIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void AngleCharmmIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->nanglelist;
@@ -126,31 +126,42 @@ void AngleCharmmIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oeangle, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oeangle = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oeangle = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int4_t * _noalias const anglelist =
+ const int4_t * _noalias const anglelist =
(int4_t *) neighbor->anglelist[0];
- for (int n = nfrom; n < nto; n++) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ acc_t seangle, sv0, sv1, sv2, sv3, sv4, sv5;
+ if (EFLAG) seangle = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+ }
+ #pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
+ for (int n = nfrom; n < nto; n ++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = anglelist[n].a;
const int i2 = anglelist[n].b;
const int i3 = anglelist[n].c;
@@ -229,40 +240,58 @@ void AngleCharmmIntel::eval(const int vflag,
// apply force to each of 3 atoms
- if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += f1x;
- f[i1].y += f1y;
- f[i1].z += f1z;
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ #pragma simdoff
+ #endif
+ {
+ if (NEWTON_BOND || i1 < nlocal) {
+ f[i1].x += f1x;
+ f[i1].y += f1y;
+ f[i1].z += f1z;
+ }
+
+ if (NEWTON_BOND || i2 < nlocal) {
+ f[i2].x -= f1x + f3x;
+ f[i2].y -= f1y + f3y;
+ f[i2].z -= f1z + f3z;
+ }
+
+ if (NEWTON_BOND || i3 < nlocal) {
+ f[i3].x += f3x;
+ f[i3].y += f3y;
+ f[i3].z += f3z;
+ }
}
- if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x -= f1x + f3x;
- f[i2].y -= f1y + f3y;
- f[i2].z -= f1z + f3z;
- }
-
- if (NEWTON_BOND || i3 < nlocal) {
- f[i3].x += f3x;
- f[i3].y += f3y;
- f[i3].z += f3z;
- }
-
- if (EVFLAG) {
- IP_PRE_ev_tally_angle(EFLAG, eatom, vflag, eangle, i1, i2, i3,f1x,
- f1y, f1z, f3x, f3y, f3z, delx1, dely1, delz1,
- delx2, dely2, delz2, oeangle, f, NEWTON_BOND,
- nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+ if (EFLAG || VFLAG) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2,
+ i3, f1x, f1y, f1z, f3x, f3y, f3z, delx1,
+ dely1, delz1, delx2, dely2, delz2, seangle,
+ f, NEWTON_BOND, nlocal, sv0, sv1, sv2, sv3,
+ sv4, sv5);
+ #else
+ IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2,
+ i3, f1x, f1y, f1z, f3x, f3y, f3z, delx1,
+ dely1, delz1, delx2, dely2, delz2, oeangle,
+ f, NEWTON_BOND, nlocal, ov0, ov1, ov2, ov3,
+ ov4, ov5);
+ #endif
}
} // for n
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ if (EFLAG) oeangle += seangle;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
+ }
+ #endif
} // omp parallel
- if (EVFLAG) {
- if (EFLAG)
- energy += oeangle;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- }
+ if (EFLAG) energy += oeangle;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -319,11 +348,11 @@ void AngleCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void AngleCharmmIntel::ForceConst<flt_t>::set_ntypes(const int nangletypes,
- Memory *memory) {
+ Memory *memory) {
if (nangletypes != _nangletypes) {
if (_nangletypes > 0)
_memory->destroy(fc);
-
+
if (nangletypes > 0)
_memory->create(fc,nangletypes,"anglecharmmintel.fc");
}
diff --git a/src/USER-INTEL/angle_charmm_intel.h b/src/USER-INTEL/angle_charmm_intel.h
index a98007b3ef5c2c43e3b2c55d282ae56c5a4ee984..342af31b8c122a937ab156e71c5ef12a7290bd11 100644
--- a/src/USER-INTEL/angle_charmm_intel.h
+++ b/src/USER-INTEL/angle_charmm_intel.h
@@ -45,8 +45,8 @@ class AngleCharmmIntel : public AngleCharmm {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp
index f101fd9e1f09226134e127a7b7d4565d5d33800b..47e0add6906836e8549472b9018dd1d6cf6fd487 100644
--- a/src/USER-INTEL/angle_harmonic_intel.cpp
+++ b/src/USER-INTEL/angle_harmonic_intel.cpp
@@ -37,7 +37,7 @@ typedef struct { int a,b,c,t; } int4_t;
/* ---------------------------------------------------------------------- */
-AngleHarmonicIntel::AngleHarmonicIntel(LAMMPS *lmp) : AngleHarmonic(lmp)
+AngleHarmonicIntel::AngleHarmonicIntel(LAMMPS *lmp) : AngleHarmonic(lmp)
{
suffix_flag |= Suffix::INTEL;
}
@@ -74,23 +74,23 @@ void AngleHarmonicIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void AngleHarmonicIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -102,10 +102,10 @@ void AngleHarmonicIntel::compute(int eflag, int vflag,
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void AngleHarmonicIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void AngleHarmonicIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->nanglelist;
@@ -126,31 +126,42 @@ void AngleHarmonicIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oeangle, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oeangle = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oeangle = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oeangle,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int4_t * _noalias const anglelist =
+ const int4_t * _noalias const anglelist =
(int4_t *) neighbor->anglelist[0];
- for (int n = nfrom; n < nto; n++) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ acc_t seangle, sv0, sv1, sv2, sv3, sv4, sv5;
+ if (EFLAG) seangle = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+ }
+ #pragma simd reduction(+:seangle, sv0, sv1, sv2, sv3, sv4, sv5)
+ for (int n = nfrom; n < nto; n ++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = anglelist[n].a;
const int i2 = anglelist[n].b;
const int i3 = anglelist[n].c;
@@ -211,40 +222,58 @@ void AngleHarmonicIntel::eval(const int vflag,
// apply force to each of 3 atoms
- if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += f1x;
- f[i1].y += f1y;
- f[i1].z += f1z;
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ #pragma simdoff
+ #endif
+ {
+ if (NEWTON_BOND || i1 < nlocal) {
+ f[i1].x += f1x;
+ f[i1].y += f1y;
+ f[i1].z += f1z;
+ }
+
+ if (NEWTON_BOND || i2 < nlocal) {
+ f[i2].x -= f1x + f3x;
+ f[i2].y -= f1y + f3y;
+ f[i2].z -= f1z + f3z;
+ }
+
+ if (NEWTON_BOND || i3 < nlocal) {
+ f[i3].x += f3x;
+ f[i3].y += f3y;
+ f[i3].z += f3z;
+ }
}
- if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x -= f1x + f3x;
- f[i2].y -= f1y + f3y;
- f[i2].z -= f1z + f3z;
- }
-
- if (NEWTON_BOND || i3 < nlocal) {
- f[i3].x += f3x;
- f[i3].y += f3y;
- f[i3].z += f3z;
- }
-
- if (EVFLAG) {
- IP_PRE_ev_tally_angle(EFLAG, eatom, vflag, eangle, i1, i2, i3,f1x,
- f1y, f1z, f3x, f3y, f3z, delx1, dely1, delz1,
- delx2, dely2, delz2, oeangle, f, NEWTON_BOND,
- nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+ if (EFLAG || VFLAG) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2, i3,
+ f1x, f1y, f1z, f3x, f3y, f3z, delx1, dely1,
+ delz1, delx2, dely2, delz2, seangle, f,
+ NEWTON_BOND, nlocal, sv0, sv1, sv2, sv3, sv4,
+ sv5);
+ #else
+ IP_PRE_ev_tally_angle(EFLAG, VFLAG, eatom, vflag, eangle, i1, i2, i3,
+ f1x, f1y, f1z, f3x, f3y, f3z, delx1, dely1,
+ delz1, delx2, dely2, delz2, oeangle, f,
+ NEWTON_BOND, nlocal, ov0, ov1, ov2, ov3, ov4,
+ ov5);
+ #endif
}
} // for n
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ if (EFLAG) oeangle += seangle;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
+ }
+ #endif
} // omp parallel
- if (EVFLAG) {
- if (EFLAG)
- energy += oeangle;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- }
+ if (EFLAG) energy += oeangle;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -299,11 +328,11 @@ void AngleHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void AngleHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nangletypes,
- Memory *memory) {
+ Memory *memory) {
if (nangletypes != _nangletypes) {
if (_nangletypes > 0)
_memory->destroy(fc);
-
+
if (nangletypes > 0)
_memory->create(fc,nangletypes,"anglecharmmintel.fc");
}
diff --git a/src/USER-INTEL/angle_harmonic_intel.h b/src/USER-INTEL/angle_harmonic_intel.h
index 340ea4b974165a24a9d09d1fd027e17d6fbbef7f..301fc7cc066aabbb484f0c55b5065acbb93fd9b8 100644
--- a/src/USER-INTEL/angle_harmonic_intel.h
+++ b/src/USER-INTEL/angle_harmonic_intel.h
@@ -45,8 +45,8 @@ class AngleHarmonicIntel : public AngleHarmonic {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp
index e61ab9be84f4b1a5dbf727f064066ce6cb772d36..bb96135b2d7abeaf1e9a2b7990fae1fb17a314b0 100644
--- a/src/USER-INTEL/bond_fene_intel.cpp
+++ b/src/USER-INTEL/bond_fene_intel.cpp
@@ -33,7 +33,7 @@ typedef struct { int a,b,t; } int3_t;
/* ---------------------------------------------------------------------- */
-BondFENEIntel::BondFENEIntel(LAMMPS *lmp) : BondFENE(lmp)
+BondFENEIntel::BondFENEIntel(LAMMPS *lmp) : BondFENE(lmp)
{
suffix_flag |= Suffix::INTEL;
}
@@ -70,23 +70,23 @@ void BondFENEIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void BondFENEIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -96,10 +96,10 @@ void BondFENEIntel::compute(int eflag, int vflag,
}
}
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void BondFENEIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void BondFENEIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->nbondlist;
if (inum == 0) return;
@@ -119,32 +119,42 @@ void BondFENEIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oebond, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oebond = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oebond = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
-
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int3_t * _noalias const bondlist =
+ const int3_t * _noalias const bondlist =
(int3_t *) neighbor->bondlist[0];
- for (int n = nfrom; n < nto; n++) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ acc_t sebond, sv0, sv1, sv2, sv3, sv4, sv5;
+ if (EFLAG) sebond = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+ }
+ #pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
+ for (int n = nfrom; n < nto; n ++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = bondlist[n].a;
const int i2 = bondlist[n].b;
const int type = bondlist[n].t;
@@ -166,7 +176,7 @@ void BondFENEIntel::eval(const int vflag,
// if r -> r0, then rlogarg < 0.0 which is an error
// issue a warning and reset rlogarg = epsilon
// if r > 2*r0 something serious is wrong, abort
-
+
if (rlogarg < (flt_t)0.1) {
char str[128];
sprintf(str,"FENE bond too long: " BIGINT_FORMAT " "
@@ -176,18 +186,18 @@ void BondFENEIntel::eval(const int vflag,
if (rlogarg <= (flt_t)-3.0) error->one(FLERR,"Bad FENE bond");
rlogarg = (flt_t)0.1;
}
-
+
flt_t fbond = -k/rlogarg;
-
+
// force from LJ term
-
+
flt_t sr2,sr6;
if (rsq < (flt_t)TWO_1_3*sigmasq) {
- sr2 = sigmasq * irsq;
+ sr2 = sigmasq * irsq;
sr6 = sr2 * sr2 * sr2;
fbond += (flt_t)48.0 * epsilon * sr6 * (sr6 - (flt_t)0.5) * irsq;
}
-
+
// energy
flt_t ebond;
@@ -199,33 +209,48 @@ void BondFENEIntel::eval(const int vflag,
// apply force to each of 2 atoms
- if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += delx*fbond;
- f[i1].y += dely*fbond;
- f[i1].z += delz*fbond;
- }
-
- if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x -= delx*fbond;
- f[i2].y -= dely*fbond;
- f[i2].z -= delz*fbond;
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ #pragma simdoff
+ #endif
+ {
+ if (NEWTON_BOND || i1 < nlocal) {
+ f[i1].x += delx*fbond;
+ f[i1].y += dely*fbond;
+ f[i1].z += delz*fbond;
+ }
+
+ if (NEWTON_BOND || i2 < nlocal) {
+ f[i2].x -= delx*fbond;
+ f[i2].y -= dely*fbond;
+ f[i2].z -= delz*fbond;
+ }
}
- if (EVFLAG) {
- IP_PRE_ev_tally_bond(EFLAG, eatom, vflag, ebond, i1, i2, fbond,
- delx, dely, delz, oebond, f, NEWTON_BOND,
+ if (EFLAG || VFLAG) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2, fbond,
+ delx, dely, delz, sebond, f, NEWTON_BOND,
+ nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
+ #else
+ IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2, fbond,
+ delx, dely, delz, oebond, f, NEWTON_BOND,
nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+ #endif
}
} // for n
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ if (EFLAG) oebond += sebond;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
+ }
+ #endif
} // omp parallel
- if (EVFLAG) {
- if (EFLAG)
- energy += oebond;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- }
+ if (EFLAG) energy += oebond;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -282,11 +307,11 @@ void BondFENEIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void BondFENEIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
- Memory *memory) {
+ Memory *memory) {
if (nbondtypes != _nbondtypes) {
if (_nbondtypes > 0)
_memory->destroy(fc);
-
+
if (nbondtypes > 0)
_memory->create(fc,nbondtypes,"bondfeneintel.fc");
}
diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h
index d64f1e72545ea513471d34f6c5b85b057cb1ea6c..89c3033096e43eba27065220e2b77769cc831591 100644
--- a/src/USER-INTEL/bond_fene_intel.h
+++ b/src/USER-INTEL/bond_fene_intel.h
@@ -45,8 +45,8 @@ class BondFENEIntel : public BondFENE {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp
index 51a33b1cc341f54185c8cdbff857a73a11c138bc..beb0ebcddaf52e1277859dad00fab1ce25a8aea3 100644
--- a/src/USER-INTEL/bond_harmonic_intel.cpp
+++ b/src/USER-INTEL/bond_harmonic_intel.cpp
@@ -33,7 +33,7 @@ typedef struct { int a,b,t; } int3_t;
/* ---------------------------------------------------------------------- */
-BondHarmonicIntel::BondHarmonicIntel(LAMMPS *lmp) : BondHarmonic(lmp)
+BondHarmonicIntel::BondHarmonicIntel(LAMMPS *lmp) : BondHarmonic(lmp)
{
suffix_flag |= Suffix::INTEL;
}
@@ -70,23 +70,23 @@ void BondHarmonicIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void BondHarmonicIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -96,10 +96,10 @@ void BondHarmonicIntel::compute(int eflag, int vflag,
}
}
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void BondHarmonicIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void BondHarmonicIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->nbondlist;
if (inum == 0) return;
@@ -119,31 +119,42 @@ void BondHarmonicIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oebond, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oebond = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oebond = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oebond,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int3_t * _noalias const bondlist =
+ const int3_t * _noalias const bondlist =
(int3_t *) neighbor->bondlist[0];
- for (int n = nfrom; n < nto; n++) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ acc_t sebond, sv0, sv1, sv2, sv3, sv4, sv5;
+ if (EFLAG) sebond = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+ }
+ #pragma simd reduction(+:sebond, sv0, sv1, sv2, sv3, sv4, sv5)
+ for (int n = nfrom; n < nto; n ++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = bondlist[n].a;
const int i2 = bondlist[n].b;
const int type = bondlist[n].t;
@@ -167,33 +178,50 @@ void BondHarmonicIntel::eval(const int vflag,
if (EFLAG) ebond = rk*dr;
// apply force to each of 2 atoms
- if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += delx*fbond;
- f[i1].y += dely*fbond;
- f[i1].z += delz*fbond;
- }
-
- if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x -= delx*fbond;
- f[i2].y -= dely*fbond;
- f[i2].z -= delz*fbond;
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ #pragma simdoff
+ #endif
+ {
+ if (NEWTON_BOND || i1 < nlocal) {
+ f[i1].x += delx*fbond;
+ f[i1].y += dely*fbond;
+ f[i1].z += delz*fbond;
+ }
+
+ if (NEWTON_BOND || i2 < nlocal) {
+ f[i2].x -= delx*fbond;
+ f[i2].y -= dely*fbond;
+ f[i2].z -= delz*fbond;
+ }
}
- if (EVFLAG) {
- IP_PRE_ev_tally_bond(EFLAG, eatom, vflag, ebond, i1, i2, fbond,
- delx, dely, delz, oebond, f, NEWTON_BOND,
- nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+ if (EFLAG || VFLAG) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2,
+ fbond, delx, dely, delz, sebond, f,
+ NEWTON_BOND, nlocal, sv0, sv1, sv2, sv3,
+ sv4, sv5);
+ #else
+ IP_PRE_ev_tally_bond(EFLAG, VFLAG, eatom, vflag, ebond, i1, i2,
+ fbond, delx, dely, delz, oebond, f,
+ NEWTON_BOND, nlocal, ov0, ov1, ov2, ov3,
+ ov4, ov5);
+ #endif
}
} // for n
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ if (EFLAG) oebond += sebond;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
+ }
+ #endif
} // omp parallel
- if (EVFLAG) {
- if (EFLAG)
- energy += oebond;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- }
+ if (EFLAG) energy += oebond;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -248,11 +276,11 @@ void BondHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void BondHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
- Memory *memory) {
+ Memory *memory) {
if (nbondtypes != _nbondtypes) {
if (_nbondtypes > 0)
_memory->destroy(fc);
-
+
if (nbondtypes > 0)
_memory->create(fc,nbondtypes,"bondharmonicintel.fc");
}
diff --git a/src/USER-INTEL/bond_harmonic_intel.h b/src/USER-INTEL/bond_harmonic_intel.h
index 0de844cddfaf7b70304594446158d631e12d5dec..8fc04f432a2a5994b08e9807f42161d36b933e62 100644
--- a/src/USER-INTEL/bond_harmonic_intel.h
+++ b/src/USER-INTEL/bond_harmonic_intel.h
@@ -45,8 +45,8 @@ class BondHarmonicIntel : public BondHarmonic {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp
index c07c22661198ec9dd48673e150e4fda2cda34a57..715cef4d37c6a7b0f0e7afcfac57004ff02c9394 100644
--- a/src/USER-INTEL/dihedral_charmm_intel.cpp
+++ b/src/USER-INTEL/dihedral_charmm_intel.cpp
@@ -80,8 +80,8 @@ void DihedralCharmmIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void DihedralCharmmIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
@@ -93,16 +93,16 @@ void DihedralCharmmIntel::compute(int eflag, int vflag,
force->pair->vflag_either = force->pair->vflag_global = 1;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -114,10 +114,10 @@ void DihedralCharmmIntel::compute(int eflag, int vflag,
#ifndef LMP_USE_AVXCD_DHC
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralCharmmIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralCharmmIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->ndihedrallist;
@@ -140,50 +140,50 @@ void DihedralCharmmIntel::eval(const int vflag,
acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
acc_t oevdwl, oecoul, opv0, opv1, opv2, opv3, opv4, opv5;
- if (EVFLAG) {
- if (EFLAG)
- oevdwl = oecoul = oedihedral = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
- }
+ if (EFLAG) oevdwl = oecoul = oedihedral = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
+ opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
- opv0,opv1,opv2,opv3,opv4,opv5)
+ opv0,opv1,opv2,opv3,opv4,opv5)
#endif
{
+ #if defined(LMP_SIMD_COMPILER_TEST)
int nfrom, nto, tid;
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ int nfrom, npl, nto, tid;
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int5_t * _noalias const dihedrallist =
+ const int5_t * _noalias const dihedrallist =
(int5_t *) neighbor->dihedrallist[0];
const flt_t qqrd2e = force->qqrd2e;
acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
acc_t sevdwl, secoul, spv0, spv1, spv2, spv3, spv4, spv5;
- if (EVFLAG) {
- if (EFLAG)
- sevdwl = secoul = sedihedral = (acc_t)0.0;
- if (vflag) {
- sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
- spv0 = spv1 = spv2 = spv3 = spv4 = spv5 = (acc_t)0.0;
- }
+ if (EFLAG) sevdwl = secoul = sedihedral = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+ spv0 = spv1 = spv2 = spv3 = spv4 = spv5 = (acc_t)0.0;
}
#if defined(LMP_SIMD_COMPILER_TEST)
#pragma vector aligned
#pragma simd reduction(+:sedihedral, sevdwl, secoul, sv0, sv1, sv2, \
- sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, spv5)
- #endif
+ sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, spv5)
for (int n = nfrom; n < nto; n++) {
+ #endif
+ for (int n = nfrom; n < nto; n += npl) {
const int i1 = dihedrallist[n].a;
const int i2 = dihedrallist[n].b;
const int i3 = dihedrallist[n].c;
@@ -204,7 +204,7 @@ void DihedralCharmmIntel::eval(const int vflag,
const flt_t vb2zm = x[i2].z - x[i3].z;
// 3rd bond
-
+
const flt_t vb3x = x[i4].x - x[i3].x;
const flt_t vb3y = x[i4].y - x[i3].y;
const flt_t vb3z = x[i4].z - x[i3].z;
@@ -244,25 +244,25 @@ void DihedralCharmmIntel::eval(const int vflag,
// error check
#ifndef LMP_SIMD_COMPILER_TEST
if (c > PTOLERANCE || c < MTOLERANCE) {
- int me = comm->me;
-
- if (screen) {
- char str[128];
- sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
- TAGINT_FORMAT " " TAGINT_FORMAT " "
- TAGINT_FORMAT " " TAGINT_FORMAT,
- me,tid,update->ntimestep,
- atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
- error->warning(FLERR,str,0);
- fprintf(screen," 1st atom: %d %g %g %g\n",
- me,x[i1].x,x[i1].y,x[i1].z);
- fprintf(screen," 2nd atom: %d %g %g %g\n",
- me,x[i2].x,x[i2].y,x[i2].z);
- fprintf(screen," 3rd atom: %d %g %g %g\n",
- me,x[i3].x,x[i3].y,x[i3].z);
- fprintf(screen," 4th atom: %d %g %g %g\n",
- me,x[i4].x,x[i4].y,x[i4].z);
- }
+ int me = comm->me;
+
+ if (screen) {
+ char str[128];
+ sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
+ TAGINT_FORMAT " " TAGINT_FORMAT " "
+ TAGINT_FORMAT " " TAGINT_FORMAT,
+ me,tid,update->ntimestep,
+ atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+ error->warning(FLERR,str,0);
+ fprintf(screen," 1st atom: %d %g %g %g\n",
+ me,x[i1].x,x[i1].y,x[i1].z);
+ fprintf(screen," 2nd atom: %d %g %g %g\n",
+ me,x[i2].x,x[i2].y,x[i2].z);
+ fprintf(screen," 3rd atom: %d %g %g %g\n",
+ me,x[i3].x,x[i3].y,x[i3].z);
+ fprintf(screen," 4th atom: %d %g %g %g\n",
+ me,x[i4].x,x[i4].y,x[i4].z);
+ }
}
#endif
@@ -279,19 +279,19 @@ void DihedralCharmmIntel::eval(const int vflag,
ddf1 = df1 = (flt_t)0.0;
for (int i = 0; i < m; i++) {
- ddf1 = p*c - df1*s;
- df1 = p*s + df1*c;
- p = ddf1;
+ ddf1 = p*c - df1*s;
+ df1 = p*s + df1*c;
+ p = ddf1;
}
p = p*tcos_shift + df1*tsin_shift;
df1 = df1*tcos_shift - ddf1*tsin_shift;
df1 *= -m;
p += (flt_t)1.0;
-
+
if (m == 0) {
- p = (flt_t)1.0 + tcos_shift;
- df1 = (flt_t)0.0;
+ p = (flt_t)1.0 + tcos_shift;
+ df1 = (flt_t)0.0;
}
const flt_t fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
@@ -333,14 +333,14 @@ void DihedralCharmmIntel::eval(const int vflag,
const flt_t f3y = -sy2 - f4y;
const flt_t f3z = -sz2 - f4z;
- if (EVFLAG) {
- flt_t deng;
- if (EFLAG) deng = tk * p;
- IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, deng, i1, i2, i3, i4, f1x,
- f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, vb1x,
- vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x, vb3y,
- vb3z, sedihedral, f, NEWTON_BOND, nlocal,
- sv0, sv1, sv2, sv3, sv4, sv5);
+ if (EFLAG || VFLAG) {
+ flt_t deng;
+ if (EFLAG) deng = tk * p;
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3,
+ i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y,
+ f4z, vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm,
+ vb3x, vb3y, vb3z, sedihedral, f, NEWTON_BOND,
+ nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
}
@@ -349,15 +349,15 @@ void DihedralCharmmIntel::eval(const int vflag,
#endif
{
if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x += f2x;
- f[i2].y += f2y;
- f[i2].z += f2z;
+ f[i2].x += f2x;
+ f[i2].y += f2y;
+ f[i2].z += f2z;
}
if (NEWTON_BOND || i3 < nlocal) {
- f[i3].x += f3x;
- f[i3].y += f3y;
- f[i3].z += f3z;
+ f[i3].x += f3x;
+ f[i3].y += f3y;
+ f[i3].z += f3z;
}
}
@@ -372,54 +372,54 @@ void DihedralCharmmIntel::eval(const int vflag,
flt_t forcecoul;
if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
- const flt_t forcelj = r6inv * (fc.ljp[itype][jtype].lj1*r6inv -
- fc.ljp[itype][jtype].lj2);
+ const flt_t forcelj = r6inv * (fc.ljp[itype][jtype].lj1*r6inv -
+ fc.ljp[itype][jtype].lj2);
const flt_t fpair = tweight * (forcelj+forcecoul)*r2inv;
if (NEWTON_BOND || i1 < nlocal) {
- f1x += delx*fpair;
- f1y += dely*fpair;
- f1z += delz*fpair;
+ f1x += delx*fpair;
+ f1y += dely*fpair;
+ f1z += delz*fpair;
}
if (NEWTON_BOND || i4 < nlocal) {
- f4x -= delx*fpair;
- f4y -= dely*fpair;
- f4z -= delz*fpair;
+ f4x -= delx*fpair;
+ f4y -= dely*fpair;
+ f4z -= delz*fpair;
}
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_BOND || i1 < nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_BOND || i4 < nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- flt_t ecoul, evdwl;
- ecoul = tweight * forcecoul;
- evdwl = tweight * r6inv * (fc.ljp[itype][jtype].lj3*r6inv -
- fc.ljp[itype][jtype].lj4);
- secoul += ev_pre * ecoul;
- sevdwl += ev_pre * evdwl;
- if (eatom) {
- evdwl *= (flt_t)0.5;
- evdwl += (flt_t)0.5 * ecoul;
- if (NEWTON_BOND || i1 < nlocal)
- f[i1].w += evdwl;
- if (NEWTON_BOND || i4 < nlocal)
- f[i4].w += evdwl;
- }
- }
- // IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
- // delx, dely, delz);
- if (vflag) {
- spv0 += ev_pre * delx * delx * fpair;
- spv1 += ev_pre * dely * dely * fpair;
- spv2 += ev_pre * delz * delz * fpair;
- spv3 += ev_pre * delx * dely * fpair;
- spv4 += ev_pre * delx * delz * fpair;
- spv5 += ev_pre * dely * delz * fpair;
- }
+ if (EFLAG || VFLAG) {
+ flt_t ev_pre = (flt_t)0;
+ if (NEWTON_BOND || i1 < nlocal)
+ ev_pre += (flt_t)0.5;
+ if (NEWTON_BOND || i4 < nlocal)
+ ev_pre += (flt_t)0.5;
+
+ if (EFLAG) {
+ flt_t ecoul, evdwl;
+ ecoul = tweight * forcecoul;
+ evdwl = tweight * r6inv * (fc.ljp[itype][jtype].lj3*r6inv -
+ fc.ljp[itype][jtype].lj4);
+ secoul += ev_pre * ecoul;
+ sevdwl += ev_pre * evdwl;
+ if (eatom) {
+ evdwl *= (flt_t)0.5;
+ evdwl += (flt_t)0.5 * ecoul;
+ if (NEWTON_BOND || i1 < nlocal)
+ f[i1].w += evdwl;
+ if (NEWTON_BOND || i4 < nlocal)
+ f[i4].w += evdwl;
+ }
+ }
+ // IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
+ // delx, dely, delz);
+ if (VFLAG && vflag) {
+ spv0 += ev_pre * delx * delx * fpair;
+ spv1 += ev_pre * dely * dely * fpair;
+ spv2 += ev_pre * delz * delz * fpair;
+ spv3 += ev_pre * delx * dely * fpair;
+ spv4 += ev_pre * delx * delz * fpair;
+ spv5 += ev_pre * dely * delz * fpair;
+ }
}
// apply force to each of 4 atoms
@@ -428,48 +428,44 @@ void DihedralCharmmIntel::eval(const int vflag,
#endif
{
if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += f1x;
- f[i1].y += f1y;
- f[i1].z += f1z;
+ f[i1].x += f1x;
+ f[i1].y += f1y;
+ f[i1].z += f1z;
}
if (NEWTON_BOND || i4 < nlocal) {
- f[i4].x += f4x;
- f[i4].y += f4y;
- f[i4].z += f4z;
+ f[i4].x += f4x;
+ f[i4].y += f4y;
+ f[i4].z += f4z;
}
}
} // for n
- if (EVFLAG) {
- if (EFLAG) {
- oedihedral += sedihedral;
- oecoul += secoul;
- oevdwl += sevdwl;
- }
- if (vflag) {
- ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
- opv0 += spv0; opv1 += spv1; opv2 += spv2;
- opv3 += spv3; opv4 += spv4; opv5 += spv5;
- }
- }
- } // omp parallel
-
- if (EVFLAG) {
if (EFLAG) {
- energy += oedihedral;
- force->pair->eng_vdwl += oevdwl;
- force->pair->eng_coul += oecoul;
+ oedihedral += sedihedral;
+ oecoul += secoul;
+ oevdwl += sevdwl;
}
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- force->pair->virial[0] += opv0;
- force->pair->virial[1] += opv1;
- force->pair->virial[2] += opv2;
- force->pair->virial[3] += opv3;
- force->pair->virial[4] += opv4;
- force->pair->virial[5] += opv5;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
+ opv0 += spv0; opv1 += spv1; opv2 += spv2;
+ opv3 += spv3; opv4 += spv4; opv5 += spv5;
}
+ } // omp parallel
+
+ if (EFLAG) {
+ energy += oedihedral;
+ force->pair->eng_vdwl += oevdwl;
+ force->pair->eng_coul += oecoul;
+ }
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
+ force->pair->virial[0] += opv0;
+ force->pair->virial[1] += opv1;
+ force->pair->virial[2] += opv2;
+ force->pair->virial[3] += opv3;
+ force->pair->virial[4] += opv4;
+ force->pair->virial[5] += opv5;
}
fix->set_reduce_flag();
@@ -488,10 +484,10 @@ authors for more details.
------------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralCharmmIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralCharmmIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
typedef typename SIMD_type<flt_t>::SIMD_vec SIMD_flt_t;
@@ -518,30 +514,28 @@ void DihedralCharmmIntel::eval(const int vflag,
acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
acc_t oevdwl, oecoul, opv0, opv1, opv2, opv3, opv4, opv5;
- if (EVFLAG) {
- if (EFLAG)
- oevdwl = oecoul = oedihedral = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
- }
+ if (EFLAG) oevdwl = oecoul = oedihedral = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
+ opv0 = opv1 = opv2 = opv3 = opv4 = opv5 = (acc_t)0.0;
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
- opv0,opv1,opv2,opv3,opv4,opv5)
+ opv0,opv1,opv2,opv3,opv4,opv5)
#endif
{
- int nfrom, nto, tid;
- IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ int nfrom, npl, nto, tid;
+ IP_PRE_omp_stride_id_vec(nfrom, npl, nto, tid, inum, nthreads,
+ swidth);
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int * _noalias const dihedrallist =
+ const int * _noalias const dihedrallist =
(int *) neighbor->dihedrallist[0];
const flt_t * _noalias const weight = &(fc.weight[0]);
const flt_t * _noalias const x_f = &(x[0].x);
@@ -559,36 +553,34 @@ void DihedralCharmmIntel::eval(const int vflag,
SIMD_acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
SIMD_acc_t sevdwl, secoul, spv0, spv1, spv2, spv3, spv4, spv5;
- if (EVFLAG) {
- if (EFLAG) {
- sevdwl = SIMD_set((acc_t)0.0);
- secoul = SIMD_set((acc_t)0.0);
- sedihedral = SIMD_set((acc_t)0.0);
- }
- if (vflag) {
- sv0 = SIMD_set((acc_t)0.0);
- sv1 = SIMD_set((acc_t)0.0);
- sv2 = SIMD_set((acc_t)0.0);
- sv3 = SIMD_set((acc_t)0.0);
- sv4 = SIMD_set((acc_t)0.0);
- sv5 = SIMD_set((acc_t)0.0);
- spv0 = SIMD_set((acc_t)0.0);
- spv1 = SIMD_set((acc_t)0.0);
- spv2 = SIMD_set((acc_t)0.0);
- spv3 = SIMD_set((acc_t)0.0);
- spv4 = SIMD_set((acc_t)0.0);
- spv5 = SIMD_set((acc_t)0.0);
- }
+ if (EFLAG) {
+ sevdwl = SIMD_set((acc_t)0.0);
+ secoul = SIMD_set((acc_t)0.0);
+ sedihedral = SIMD_set((acc_t)0.0);
+ }
+ if (VFLAG && vflag) {
+ sv0 = SIMD_set((acc_t)0.0);
+ sv1 = SIMD_set((acc_t)0.0);
+ sv2 = SIMD_set((acc_t)0.0);
+ sv3 = SIMD_set((acc_t)0.0);
+ sv4 = SIMD_set((acc_t)0.0);
+ sv5 = SIMD_set((acc_t)0.0);
+ spv0 = SIMD_set((acc_t)0.0);
+ spv1 = SIMD_set((acc_t)0.0);
+ spv2 = SIMD_set((acc_t)0.0);
+ spv3 = SIMD_set((acc_t)0.0);
+ spv4 = SIMD_set((acc_t)0.0);
+ spv5 = SIMD_set((acc_t)0.0);
}
SIMD_int n_offset = SIMD_set(0, 5, 10, 15, 20, 25, 30, 35, 40, 45, 50,
- 55, 60, 65, 70, 75) + (nfrom * 5);
+ 55, 60, 65, 70, 75) + (nfrom * 5);
const int nto5 = nto * 5;
const int nlocals4 = nlocal << 4;
const SIMD_int simd_nlocals4 = SIMD_set(nlocals4);
const int ntypes = atom->ntypes + 1;
- for (int n = nfrom; n < nto; n += swidth) {
+ for (int n = nfrom; n < nto; n += npl) {
SIMD_mask nmask = n_offset < nto5;
SIMD_int i1 = SIMD_gather(nmask, dihedrallist, n_offset);
const SIMD_flt_t q1 = SIMD_gather(nmask, q, i1);
@@ -601,7 +593,7 @@ void DihedralCharmmIntel::eval(const int vflag,
SIMD_int type = SIMD_gather(nmask, dihedrallist+4, n_offset);
const SIMD_flt_t tweight = SIMD_gather(nmask, weight, type);
type = type << 2;
- n_offset = n_offset + swidth * 5;
+ n_offset = n_offset + npl * 5;
// 1st bond
@@ -626,7 +618,7 @@ void DihedralCharmmIntel::eval(const int vflag,
const SIMD_flt_t vb2zm = z2 - z3;
// 3rd bond
-
+
SIMD_flt_t x4, y4, z4;
SIMD_int jtype;
@@ -672,7 +664,7 @@ void DihedralCharmmIntel::eval(const int vflag,
const SIMD_flt_t ptol = SIMD_set(PTOLERANCE);
const SIMD_flt_t ntol = SIMD_set(MTOLERANCE);
if (c > ptol || c < ntol)
- if (screen)
+ if (screen)
error->warning(FLERR,"Dihedral problem.");
c = SIMD_set(c, c > one, one);
@@ -686,14 +678,14 @@ void DihedralCharmmIntel::eval(const int vflag,
SIMD_flt_t p(one);
SIMD_flt_t ddf1(szero);
SIMD_flt_t df1(szero);
-
+
const int m_max = SIMD_max(m);
for (int i = 0; i < m_max; i++) {
- const SIMD_mask my_m = i < m;
- ddf1 = SIMD_set(ddf1, my_m, p*c - df1*s);
- df1 = SIMD_set(df1, my_m, p*s + df1*c);
- p = SIMD_set(p, my_m, ddf1);
+ const SIMD_mask my_m = i < m;
+ ddf1 = SIMD_set(ddf1, my_m, p*c - df1*s);
+ df1 = SIMD_set(df1, my_m, p*s + df1*c);
+ p = SIMD_set(p, my_m, ddf1);
}
SIMD_flt_t multf;
@@ -702,7 +694,7 @@ void DihedralCharmmIntel::eval(const int vflag,
df1 = df1*tcos_shift - ddf1*tsin_shift;
df1 = df1 * multf;
p = p + one;
-
+
SIMD_mask mzero = (m == SIMD_set((int)0));
p = SIMD_set(p, mzero, one + tcos_shift);
df1 = SIMD_set(df1, mzero, szero);
@@ -747,41 +739,41 @@ void DihedralCharmmIntel::eval(const int vflag,
SIMD_flt_t f3z = -sz2 - f4z;
SIMD_flt_t qdeng;
- if (EVFLAG) {
- SIMD_flt_t ev_pre;
- if (NEWTON_BOND) ev_pre = one;
- else {
- ev_pre = szero;
- const SIMD_flt_t quarter = SIMD_set((flt_t)0.25);
- ev_pre = SIMD_add(ev_pre, i1 < simd_nlocals4, ev_pre, quarter);
- ev_pre = SIMD_add(ev_pre, i2 < simd_nlocals4, ev_pre, quarter);
- ev_pre = SIMD_add(ev_pre, i3 < simd_nlocals4, ev_pre, quarter);
- ev_pre = SIMD_add(ev_pre, i4 < simd_nlocals4, ev_pre, quarter);
- }
- SIMD_zero_masked(nmask, ev_pre);
- if (EFLAG) {
- const SIMD_flt_t deng = tk * p;
- sedihedral = SIMD_ev_add(sedihedral, ev_pre * deng);
- if (eatom) {
- qdeng = deng * SIMD_set((flt_t)0.25);
- SIMD_mask newton_mask;
- if (NEWTON_BOND) newton_mask = nmask;
- if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i2, simd_nlocals4);
- SIMD_flt_t ieng = qdeng;
- SIMD_jeng_update(newton_mask, featom, i2, ieng);
- ieng = qdeng;
- if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i3, simd_nlocals4);
- SIMD_jeng_update(newton_mask, featom, i3, ieng);
- }
- }
- if (vflag) {
+ if (EFLAG || VFLAG) {
+ SIMD_flt_t ev_pre;
+ if (NEWTON_BOND) ev_pre = one;
+ else {
+ ev_pre = szero;
+ const SIMD_flt_t quarter = SIMD_set((flt_t)0.25);
+ ev_pre = SIMD_add(ev_pre, i1 < simd_nlocals4, ev_pre, quarter);
+ ev_pre = SIMD_add(ev_pre, i2 < simd_nlocals4, ev_pre, quarter);
+ ev_pre = SIMD_add(ev_pre, i3 < simd_nlocals4, ev_pre, quarter);
+ ev_pre = SIMD_add(ev_pre, i4 < simd_nlocals4, ev_pre, quarter);
+ }
+ SIMD_zero_masked(nmask, ev_pre);
+ if (EFLAG) {
+ const SIMD_flt_t deng = tk * p;
+ sedihedral = SIMD_ev_add(sedihedral, ev_pre * deng);
+ if (eatom) {
+ qdeng = deng * SIMD_set((flt_t)0.25);
+ SIMD_mask newton_mask;
+ if (NEWTON_BOND) newton_mask = nmask;
+ if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i2, simd_nlocals4);
+ SIMD_flt_t ieng = qdeng;
+ SIMD_jeng_update(newton_mask, featom, i2, ieng);
+ ieng = qdeng;
+ if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i3, simd_nlocals4);
+ SIMD_jeng_update(newton_mask, featom, i3, ieng);
+ }
+ }
+ if (VFLAG && vflag) {
sv0 = SIMD_ev_add(sv0, ev_pre*(vb1x*f1x-vb2xm*f3x+(vb3x-vb2xm)*f4x));
- sv1 = SIMD_ev_add(sv1, ev_pre*(vb1y*f1y-vb2ym*f3y+(vb3y-vb2ym)*f4y));
- sv2 = SIMD_ev_add(sv2, ev_pre*(vb1z*f1z-vb2zm*f3z+(vb3z-vb2zm)*f4z));
- sv3 = SIMD_ev_add(sv3, ev_pre*(vb1x*f1y-vb2xm*f3y+(vb3x-vb2xm)*f4y));
- sv4 = SIMD_ev_add(sv4, ev_pre*(vb1x*f1z-vb2xm*f3z+(vb3x-vb2xm)*f4z));
- sv5 = SIMD_ev_add(sv5, ev_pre*(vb1y*f1z-vb2ym*f3z+(vb3y-vb2ym)*f4z));
- }
+ sv1 = SIMD_ev_add(sv1, ev_pre*(vb1y*f1y-vb2ym*f3y+(vb3y-vb2ym)*f4y));
+ sv2 = SIMD_ev_add(sv2, ev_pre*(vb1z*f1z-vb2zm*f3z+(vb3z-vb2zm)*f4z));
+ sv3 = SIMD_ev_add(sv3, ev_pre*(vb1x*f1y-vb2xm*f3y+(vb3x-vb2xm)*f4y));
+ sv4 = SIMD_ev_add(sv4, ev_pre*(vb1x*f1z-vb2xm*f3z+(vb3x-vb2xm)*f4z));
+ sv5 = SIMD_ev_add(sv5, ev_pre*(vb1y*f1z-vb2ym*f3z+(vb3y-vb2ym)*f4z));
+ }
}
SIMD_mask newton_mask;
@@ -816,28 +808,28 @@ void DihedralCharmmIntel::eval(const int vflag,
f4y = f4y - dely * fpair;
f4z = f4z - delz * fpair;
- if (EVFLAG) {
- SIMD_flt_t ev_pre;
- if (NEWTON_BOND) ev_pre = one;
- else {
- ev_pre = szero;
+ if (EFLAG || VFLAG) {
+ SIMD_flt_t ev_pre;
+ if (NEWTON_BOND) ev_pre = one;
+ else {
+ ev_pre = szero;
const SIMD_flt_t half = SIMD_set((flt_t)0.5);
ev_pre = SIMD_add(ev_pre, i1 < simd_nlocals4,ev_pre,half);
ev_pre = SIMD_add(ev_pre, i4 < simd_nlocals4,ev_pre,half);
- }
- SIMD_zero_masked(nmask, ev_pre);
-
- if (EFLAG) {
- const SIMD_flt_t ecoul = tweight * forcecoul;
- const SIMD_flt_t lj3 = SIMD_gather(nmask, plj3, ijtype);
- const SIMD_flt_t lj4 = SIMD_gather(nmask, plj4, ijtype);
- SIMD_flt_t evdwl = tweight * r6inv * (lj3 * r6inv - lj4);
- secoul = SIMD_ev_add(secoul, ev_pre * ecoul);
- sevdwl = SIMD_ev_add(sevdwl, ev_pre * evdwl);
- if (eatom) {
- const SIMD_flt_t half = SIMD_set((flt_t)0.5);
- evdwl = evdwl * half;
- evdwl = evdwl + half * ecoul + qdeng;
+ }
+ SIMD_zero_masked(nmask, ev_pre);
+
+ if (EFLAG) {
+ const SIMD_flt_t ecoul = tweight * forcecoul;
+ const SIMD_flt_t lj3 = SIMD_gather(nmask, plj3, ijtype);
+ const SIMD_flt_t lj4 = SIMD_gather(nmask, plj4, ijtype);
+ SIMD_flt_t evdwl = tweight * r6inv * (lj3 * r6inv - lj4);
+ secoul = SIMD_ev_add(secoul, ev_pre * ecoul);
+ sevdwl = SIMD_ev_add(sevdwl, ev_pre * evdwl);
+ if (eatom) {
+ const SIMD_flt_t half = SIMD_set((flt_t)0.5);
+ evdwl = evdwl * half;
+ evdwl = evdwl + half * ecoul + qdeng;
if (NEWTON_BOND) newton_mask = nmask;
if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i1, simd_nlocals4);
@@ -846,16 +838,16 @@ void DihedralCharmmIntel::eval(const int vflag,
ieng = evdwl;
if (!NEWTON_BOND) newton_mask = SIMD_lt(nmask, i4, simd_nlocals4);
SIMD_jeng_update(newton_mask, featom, i4, ieng);
- }
- }
- if (vflag) {
+ }
+ }
+ if (VFLAG && vflag) {
spv0 = SIMD_ev_add(spv0, ev_pre * delx * delx * fpair);
- spv1 = SIMD_ev_add(spv1, ev_pre * dely * dely * fpair);
- spv2 = SIMD_ev_add(spv2, ev_pre * delz * delz * fpair);
- spv3 = SIMD_ev_add(spv3, ev_pre * delx * dely * fpair);
- spv4 = SIMD_ev_add(spv4, ev_pre * delx * delz * fpair);
- spv5 = SIMD_ev_add(spv5, ev_pre * dely * delz * fpair);
- }
+ spv1 = SIMD_ev_add(spv1, ev_pre * dely * dely * fpair);
+ spv2 = SIMD_ev_add(spv2, ev_pre * delz * delz * fpair);
+ spv3 = SIMD_ev_add(spv3, ev_pre * delx * dely * fpair);
+ spv4 = SIMD_ev_add(spv4, ev_pre * delx * delz * fpair);
+ spv5 = SIMD_ev_add(spv5, ev_pre * dely * delz * fpair);
+ }
}
if (NEWTON_BOND) newton_mask = nmask;
@@ -865,45 +857,41 @@ void DihedralCharmmIntel::eval(const int vflag,
SIMD_safe_jforce(newton_mask, pforce, i4, f4x, f4y, f4z);
} // for n
- if (EVFLAG) {
- if (EFLAG) {
- oedihedral += SIMD_sum(sedihedral);
- oecoul += SIMD_sum(secoul);
- oevdwl += SIMD_sum(sevdwl);
- }
- if (vflag) {
- ov0 += SIMD_sum(sv0);
- ov1 += SIMD_sum(sv1);
- ov2 += SIMD_sum(sv2);
- ov3 += SIMD_sum(sv3);
- ov4 += SIMD_sum(sv4);
- ov5 += SIMD_sum(sv5);
- opv0 += SIMD_sum(spv0);
- opv1 += SIMD_sum(spv1);
- opv2 += SIMD_sum(spv2);
- opv3 += SIMD_sum(spv3);
- opv4 += SIMD_sum(spv4);
- opv5 += SIMD_sum(spv5);
- }
- }
- } // omp parallel
-
- if (EVFLAG) {
if (EFLAG) {
- energy += oedihedral;
- force->pair->eng_vdwl += oevdwl;
- force->pair->eng_coul += oecoul;
+ oedihedral += SIMD_sum(sedihedral);
+ oecoul += SIMD_sum(secoul);
+ oevdwl += SIMD_sum(sevdwl);
}
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- force->pair->virial[0] += opv0;
- force->pair->virial[1] += opv1;
- force->pair->virial[2] += opv2;
- force->pair->virial[3] += opv3;
- force->pair->virial[4] += opv4;
- force->pair->virial[5] += opv5;
+ if (VFLAG && vflag) {
+ ov0 += SIMD_sum(sv0);
+ ov1 += SIMD_sum(sv1);
+ ov2 += SIMD_sum(sv2);
+ ov3 += SIMD_sum(sv3);
+ ov4 += SIMD_sum(sv4);
+ ov5 += SIMD_sum(sv5);
+ opv0 += SIMD_sum(spv0);
+ opv1 += SIMD_sum(spv1);
+ opv2 += SIMD_sum(spv2);
+ opv3 += SIMD_sum(spv3);
+ opv4 += SIMD_sum(spv4);
+ opv5 += SIMD_sum(spv5);
}
+ } // omp parallel
+
+ if (EFLAG) {
+ energy += oedihedral;
+ force->pair->eng_vdwl += oevdwl;
+ force->pair->eng_coul += oecoul;
+ }
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
+ force->pair->virial[0] += opv0;
+ force->pair->virial[1] += opv1;
+ force->pair->virial[2] += opv2;
+ force->pair->virial[3] += opv3;
+ force->pair->virial[4] += opv4;
+ force->pair->virial[5] += opv5;
}
fix->set_reduce_flag();
@@ -945,7 +933,7 @@ void DihedralCharmmIntel::init_style()
template <class flt_t, class acc_t>
void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
- IntelBuffers<flt_t,acc_t> *buffers)
+ IntelBuffers<flt_t,acc_t> *buffers)
{
const int tp1 = atom->ntypes + 1;
@@ -953,12 +941,14 @@ void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
fc.set_ntypes(tp1,bp1,memory);
buffers->set_ntypes(tp1);
- for (int i = 0; i < tp1; i++) {
- for (int j = 0; j < tp1; j++) {
- fc.ljp[i][j].lj1 = lj14_1[i][j];
- fc.ljp[i][j].lj2 = lj14_2[i][j];
- fc.ljp[i][j].lj3 = lj14_3[i][j];
- fc.ljp[i][j].lj4 = lj14_4[i][j];
+ if (weightflag) {
+ for (int i = 0; i < tp1; i++) {
+ for (int j = 0; j < tp1; j++) {
+ fc.ljp[i][j].lj1 = lj14_1[i][j];
+ fc.ljp[i][j].lj2 = lj14_2[i][j];
+ fc.ljp[i][j].lj3 = lj14_3[i][j];
+ fc.ljp[i][j].lj4 = lj14_4[i][j];
+ }
}
}
@@ -975,8 +965,8 @@ void DihedralCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void DihedralCharmmIntel::ForceConst<flt_t>::set_ntypes(const int npairtypes,
- const int nbondtypes,
- Memory *memory) {
+ const int nbondtypes,
+ Memory *memory) {
if (npairtypes != _npairtypes) {
if (_npairtypes > 0)
_memory->destroy(ljp);
@@ -989,7 +979,7 @@ void DihedralCharmmIntel::ForceConst<flt_t>::set_ntypes(const int npairtypes,
_memory->destroy(bp);
_memory->destroy(weight);
}
-
+
if (nbondtypes > 0) {
_memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
_memory->create(weight,nbondtypes,"dihedralcharmmintel.weight");
diff --git a/src/USER-INTEL/dihedral_charmm_intel.h b/src/USER-INTEL/dihedral_charmm_intel.h
index 292faea9f961b8bcc3a4a98b3949d0fe923a1a68..d80b32c8ac3a731e9b4df20b012315d89b950e88 100644
--- a/src/USER-INTEL/dihedral_charmm_intel.h
+++ b/src/USER-INTEL/dihedral_charmm_intel.h
@@ -44,8 +44,8 @@ class DihedralCharmmIntel : public DihedralCharmm {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
@@ -58,7 +58,7 @@ class DihedralCharmmIntel : public DihedralCharmm {
class ForceConst {
public:
typedef struct { flt_t lj1, lj2, lj3, lj4; } fc_packed1;
- typedef struct { flt_t cos_shift, sin_shift, k;
+ typedef struct { flt_t cos_shift, sin_shift, k;
int multiplicity; } fc_packed3;
fc_packed1 **ljp;
diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp
index 03ab152f49403146c6be49d19a8b4bb794d16d95..196b024fa62d9ed9e192ea9f4b7395b7173c206c 100644
--- a/src/USER-INTEL/dihedral_harmonic_intel.cpp
+++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp
@@ -69,24 +69,24 @@ void DihedralHarmonicIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void DihedralHarmonicIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
} else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -96,10 +96,10 @@ void DihedralHarmonicIntel::compute(int eflag, int vflag,
}
}
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralHarmonicIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralHarmonicIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->ndihedrallist;
@@ -120,40 +120,42 @@ void DihedralHarmonicIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oedihedral = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oedihedral = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int5_t * _noalias const dihedrallist =
+ const int5_t * _noalias const dihedrallist =
(int5_t *) neighbor->dihedrallist[0];
+ #ifdef LMP_INTEL_USE_SIMDOFF
acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
- if (EVFLAG) {
- if (EFLAG)
- sedihedral = (acc_t)0.0;
- if (vflag) {
- sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
- }
+ if (EFLAG) sedihedral = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
}
-
- for (int n = nfrom; n < nto; n++) {
+ #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
+ for (int n = nfrom; n < nto; n ++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = dihedrallist[n].a;
const int i2 = dihedrallist[n].b;
const int i3 = dihedrallist[n].c;
@@ -173,7 +175,7 @@ void DihedralHarmonicIntel::eval(const int vflag,
const flt_t vb2zm = x[i2].z - x[i3].z;
// 3rd bond
-
+
const flt_t vb3x = x[i4].x - x[i3].x;
const flt_t vb3y = x[i4].y - x[i3].y;
const flt_t vb3z = x[i4].z - x[i3].z;
@@ -203,27 +205,29 @@ void DihedralHarmonicIntel::eval(const int vflag,
const flt_t s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
// error check
+ #ifndef LMP_INTEL_USE_SIMDOFF
if (c > PTOLERANCE || c < MTOLERANCE) {
- int me = comm->me;
-
- if (screen) {
- char str[128];
- sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
- TAGINT_FORMAT " " TAGINT_FORMAT " "
- TAGINT_FORMAT " " TAGINT_FORMAT,
- me,tid,update->ntimestep,
- atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
- error->warning(FLERR,str,0);
- fprintf(screen," 1st atom: %d %g %g %g\n",
- me,x[i1].x,x[i1].y,x[i1].z);
- fprintf(screen," 2nd atom: %d %g %g %g\n",
- me,x[i2].x,x[i2].y,x[i2].z);
- fprintf(screen," 3rd atom: %d %g %g %g\n",
- me,x[i3].x,x[i3].y,x[i3].z);
- fprintf(screen," 4th atom: %d %g %g %g\n",
- me,x[i4].x,x[i4].y,x[i4].z);
- }
+ int me = comm->me;
+
+ if (screen) {
+ char str[128];
+ sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
+ TAGINT_FORMAT " " TAGINT_FORMAT " "
+ TAGINT_FORMAT " " TAGINT_FORMAT,
+ me,tid,update->ntimestep,
+ atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+ error->warning(FLERR,str,0);
+ fprintf(screen," 1st atom: %d %g %g %g\n",
+ me,x[i1].x,x[i1].y,x[i1].z);
+ fprintf(screen," 2nd atom: %d %g %g %g\n",
+ me,x[i2].x,x[i2].y,x[i2].z);
+ fprintf(screen," 3rd atom: %d %g %g %g\n",
+ me,x[i3].x,x[i3].y,x[i3].z);
+ fprintf(screen," 4th atom: %d %g %g %g\n",
+ me,x[i4].x,x[i4].y,x[i4].z);
+ }
}
+ #endif
if (c > (flt_t)1.0) c = (flt_t)1.0;
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -238,19 +242,19 @@ void DihedralHarmonicIntel::eval(const int vflag,
ddf1 = df1 = (flt_t)0.0;
for (int i = 0; i < m; i++) {
- ddf1 = p*c - df1*s;
- df1 = p*s + df1*c;
- p = ddf1;
+ ddf1 = p*c - df1*s;
+ df1 = p*s + df1*c;
+ p = ddf1;
}
p = p*tcos_shift + df1*tsin_shift;
df1 = df1*tcos_shift - ddf1*tsin_shift;
df1 *= -m;
p += (flt_t)1.0;
-
+
if (m == 0) {
- p = (flt_t)1.0 + tcos_shift;
- df1 = (flt_t)0.0;
+ p = (flt_t)1.0 + tcos_shift;
+ df1 = (flt_t)0.0;
}
const flt_t fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
@@ -292,56 +296,66 @@ void DihedralHarmonicIntel::eval(const int vflag,
const flt_t f3y = -sy2 - f4y;
const flt_t f3z = -sz2 - f4z;
- if (EVFLAG) {
- flt_t deng;
- if (EFLAG) deng = tk * p;
- IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, deng, i1, i2, i3, i4, f1x,
- f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, vb1x,
- vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x, vb3y,
- vb3z, sedihedral, f, NEWTON_BOND, nlocal,
- sv0, sv1, sv2, sv3, sv4, sv5);
+ if (EFLAG || VFLAG) {
+ flt_t deng;
+ if (EFLAG) deng = tk * p;
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3, i4,
+ f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+ vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+ vb3y, vb3z, sedihedral, f, NEWTON_BOND, nlocal,
+ sv0, sv1, sv2, sv3, sv4, sv5);
+ #else
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, deng, i1, i2, i3, i4,
+ f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+ vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+ vb3y, vb3z, oedihedral, f, NEWTON_BOND, nlocal,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+ #endif
}
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ #pragma simdoff
+ #endif
{
if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += f1x;
- f[i1].y += f1y;
- f[i1].z += f1z;
+ f[i1].x += f1x;
+ f[i1].y += f1y;
+ f[i1].z += f1z;
}
if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x += f2x;
- f[i2].y += f2y;
- f[i2].z += f2z;
+ f[i2].x += f2x;
+ f[i2].y += f2y;
+ f[i2].z += f2z;
}
if (NEWTON_BOND || i3 < nlocal) {
- f[i3].x += f3x;
- f[i3].y += f3y;
- f[i3].z += f3z;
+ f[i3].x += f3x;
+ f[i3].y += f3y;
+ f[i3].z += f3z;
}
if (NEWTON_BOND || i4 < nlocal) {
- f[i4].x += f4x;
- f[i4].y += f4y;
- f[i4].z += f4z;
+ f[i4].x += f4x;
+ f[i4].y += f4y;
+ f[i4].z += f4z;
}
}
} // for n
- if (EVFLAG) {
- if (EFLAG) oedihedral += sedihedral;
- if (vflag) {
- ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
- }
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ if (EFLAG) oedihedral += sedihedral;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
}
+ #endif
} // omp parallel
- if (EVFLAG) {
- if (EFLAG) energy += oedihedral;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- }
+ if (EFLAG) energy += oedihedral;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -381,7 +395,7 @@ void DihedralHarmonicIntel::init_style()
template <class flt_t, class acc_t>
void DihedralHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
- IntelBuffers<flt_t,acc_t> *buffers)
+ IntelBuffers<flt_t,acc_t> *buffers)
{
const int bp1 = atom->ndihedraltypes + 1;
fc.set_ntypes(bp1,memory);
@@ -398,11 +412,11 @@ void DihedralHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void DihedralHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
- Memory *memory) {
+ Memory *memory) {
if (nbondtypes != _nbondtypes) {
if (_nbondtypes > 0)
_memory->destroy(bp);
-
+
if (nbondtypes > 0)
_memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
}
diff --git a/src/USER-INTEL/dihedral_harmonic_intel.h b/src/USER-INTEL/dihedral_harmonic_intel.h
index 41e3d20540875fd68c039ceef339491051076965..0a9cfaa042df4cfb33359bc5a8a99c58d8e6e9a9 100644
--- a/src/USER-INTEL/dihedral_harmonic_intel.h
+++ b/src/USER-INTEL/dihedral_harmonic_intel.h
@@ -44,8 +44,8 @@ class DihedralHarmonicIntel : public DihedralHarmonic {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
@@ -57,7 +57,7 @@ class DihedralHarmonicIntel : public DihedralHarmonic {
template <class flt_t>
class ForceConst {
public:
- typedef struct { flt_t cos_shift, sin_shift, k;
+ typedef struct { flt_t cos_shift, sin_shift, k;
int multiplicity; } fc_packed1;
fc_packed1 *bp;
diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp
index bfd5a539569df52a623adb8f98493b0db552798e..1abeba1d5ea5d71a6ed27033502c233a183c8a71 100644
--- a/src/USER-INTEL/dihedral_opls_intel.cpp
+++ b/src/USER-INTEL/dihedral_opls_intel.cpp
@@ -73,24 +73,24 @@ void DihedralOPLSIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void DihedralOPLSIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
} else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -100,10 +100,10 @@ void DihedralOPLSIntel::compute(int eflag, int vflag,
}
}
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void DihedralOPLSIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void DihedralOPLSIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->ndihedrallist;
@@ -124,40 +124,42 @@ void DihedralOPLSIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oedihedral, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oedihedral = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oedihedral = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
- shared(f_start,f_stride,fc) \
+ shared(f_start,f_stride,fc) \
reduction(+:oedihedral,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int5_t * _noalias const dihedrallist =
+ const int5_t * _noalias const dihedrallist =
(int5_t *) neighbor->dihedrallist[0];
+ #ifdef LMP_INTEL_USE_SIMDOFF
acc_t sedihedral, sv0, sv1, sv2, sv3, sv4, sv5;
- if (EVFLAG) {
- if (EFLAG)
- sedihedral = (acc_t)0.0;
- if (vflag) {
- sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
- }
+ if (EFLAG) sedihedral = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
}
-
- for (int n = nfrom; n < nto; n++) {
+ #pragma simd reduction(+:sedihedral, sv0, sv1, sv2, sv3, sv4, sv5)
+ for (int n = nfrom; n < nto; n ++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = dihedrallist[n].a;
const int i2 = dihedrallist[n].b;
const int i3 = dihedrallist[n].c;
@@ -177,7 +179,7 @@ void DihedralOPLSIntel::eval(const int vflag,
const flt_t vb2zm = x[i2].z - x[i3].z;
// 3rd bond
-
+
const flt_t vb3x = x[i4].x - x[i3].x;
const flt_t vb3y = x[i4].y - x[i3].y;
const flt_t vb3z = x[i4].z - x[i3].z;
@@ -207,7 +209,7 @@ void DihedralOPLSIntel::eval(const int vflag,
const flt_t c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
flt_t ctmp = -vb1x*vb2xm - vb1y*vb2ym - vb1z*vb2zm;
- const flt_t r12c1 = rb1 * rb2;
+ const flt_t r12c1 = rb1 * rb2;
const flt_t c1mag = ctmp * r12c1;
ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z;
@@ -236,27 +238,29 @@ void DihedralOPLSIntel::eval(const int vflag,
const flt_t dx = (cx*vb3x + cy*vb3y + cz*vb3z)*cmag*rb3;
// error check
+ #ifndef LMP_INTEL_USE_SIMDOFF
if (c > PTOLERANCE || c < MTOLERANCE) {
- int me = comm->me;
-
- if (screen) {
- char str[128];
- sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
- TAGINT_FORMAT " " TAGINT_FORMAT " "
- TAGINT_FORMAT " " TAGINT_FORMAT,
- me,tid,update->ntimestep,
- atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
- error->warning(FLERR,str,0);
- fprintf(screen," 1st atom: %d %g %g %g\n",
- me,x[i1].x,x[i1].y,x[i1].z);
- fprintf(screen," 2nd atom: %d %g %g %g\n",
- me,x[i2].x,x[i2].y,x[i2].z);
- fprintf(screen," 3rd atom: %d %g %g %g\n",
- me,x[i3].x,x[i3].y,x[i3].z);
- fprintf(screen," 4th atom: %d %g %g %g\n",
- me,x[i4].x,x[i4].y,x[i4].z);
- }
+ int me = comm->me;
+
+ if (screen) {
+ char str[128];
+ sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
+ TAGINT_FORMAT " " TAGINT_FORMAT " "
+ TAGINT_FORMAT " " TAGINT_FORMAT,
+ me,tid,update->ntimestep,
+ atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+ error->warning(FLERR,str,0);
+ fprintf(screen," 1st atom: %d %g %g %g\n",
+ me,x[i1].x,x[i1].y,x[i1].z);
+ fprintf(screen," 2nd atom: %d %g %g %g\n",
+ me,x[i2].x,x[i2].y,x[i2].z);
+ fprintf(screen," 3rd atom: %d %g %g %g\n",
+ me,x[i3].x,x[i3].y,x[i3].z);
+ fprintf(screen," 4th atom: %d %g %g %g\n",
+ me,x[i4].x,x[i4].y,x[i4].z);
+ }
}
+ #endif
if (c > (flt_t)1.0) c = (flt_t)1.0;
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -279,14 +283,14 @@ void DihedralOPLSIntel::eval(const int vflag,
const flt_t sin_4phim = (flt_t)2.0 * cos_2phi * sin_2phim;
flt_t p, pd;
- p = fc.bp[type].k1*((flt_t)1.0 + c) +
- fc.bp[type].k2*((flt_t)1.0 - cos_2phi) +
- fc.bp[type].k3*((flt_t)1.0 + cos_3phi) +
- fc.bp[type].k4*((flt_t)1.0 - cos_4phi) ;
- pd = fc.bp[type].k1 -
- (flt_t)2.0 * fc.bp[type].k2 * sin_2phim +
- (flt_t)3.0 * fc.bp[type].k3 * sin_3phim -
- (flt_t)4.0 * fc.bp[type].k4 * sin_4phim;
+ p = fc.bp[type].k1*((flt_t)1.0 + c) +
+ fc.bp[type].k2*((flt_t)1.0 - cos_2phi) +
+ fc.bp[type].k3*((flt_t)1.0 + cos_3phi) +
+ fc.bp[type].k4*((flt_t)1.0 - cos_4phi) ;
+ pd = fc.bp[type].k1 -
+ (flt_t)2.0 * fc.bp[type].k2 * sin_2phim +
+ (flt_t)3.0 * fc.bp[type].k3 * sin_3phim -
+ (flt_t)4.0 * fc.bp[type].k4 * sin_4phim;
flt_t edihed;
if (EFLAG) edihed = p;
@@ -321,54 +325,64 @@ void DihedralOPLSIntel::eval(const int vflag,
const flt_t f3y = sy2 - f4y;
const flt_t f3z = sz2 - f4z;
- if (EVFLAG) {
- IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, edihed, i1, i2, i3, i4, f1x,
- f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z, vb1x,
- vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x, vb3y,
- vb3z, sedihedral, f, NEWTON_BOND, nlocal,
- sv0, sv1, sv2, sv3, sv4, sv5);
+ if (EFLAG || VFLAG) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, edihed, i1, i2, i3,
+ i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+ vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+ vb3y, vb3z, sedihedral, f, NEWTON_BOND, nlocal,
+ sv0, sv1, sv2, sv3, sv4, sv5);
+ #else
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, edihed, i1, i2, i3,
+ i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
+ vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
+ vb3y, vb3z, oedihedral, f, NEWTON_BOND, nlocal,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+ #endif
}
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ #pragma simdoff
+ #endif
{
if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += f1x;
- f[i1].y += f1y;
- f[i1].z += f1z;
+ f[i1].x += f1x;
+ f[i1].y += f1y;
+ f[i1].z += f1z;
}
if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x += f2x;
- f[i2].y += f2y;
- f[i2].z += f2z;
+ f[i2].x += f2x;
+ f[i2].y += f2y;
+ f[i2].z += f2z;
}
if (NEWTON_BOND || i3 < nlocal) {
- f[i3].x += f3x;
- f[i3].y += f3y;
- f[i3].z += f3z;
+ f[i3].x += f3x;
+ f[i3].y += f3y;
+ f[i3].z += f3z;
}
if (NEWTON_BOND || i4 < nlocal) {
- f[i4].x += f4x;
- f[i4].y += f4y;
- f[i4].z += f4z;
+ f[i4].x += f4x;
+ f[i4].y += f4y;
+ f[i4].z += f4z;
}
}
} // for n
- if (EVFLAG) {
- if (EFLAG) oedihedral += sedihedral;
- if (vflag) {
- ov0 += sv0; ov1 += sv1; ov2 += sv2; ov3 += sv3; ov4 += sv4; ov5 += sv5;
- }
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ if (EFLAG) oedihedral += sedihedral;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
}
+ #endif
} // omp parallel
- if (EVFLAG) {
- if (EFLAG) energy += oedihedral;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
- }
+ if (EFLAG) energy += oedihedral;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -408,7 +422,7 @@ void DihedralOPLSIntel::init_style()
template <class flt_t, class acc_t>
void DihedralOPLSIntel::pack_force_const(ForceConst<flt_t> &fc,
- IntelBuffers<flt_t,acc_t> *buffers)
+ IntelBuffers<flt_t,acc_t> *buffers)
{
const int bp1 = atom->ndihedraltypes + 1;
fc.set_ntypes(bp1,memory);
@@ -425,11 +439,11 @@ void DihedralOPLSIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void DihedralOPLSIntel::ForceConst<flt_t>::set_ntypes(const int nbondtypes,
- Memory *memory) {
+ Memory *memory) {
if (nbondtypes != _nbondtypes) {
if (_nbondtypes > 0)
_memory->destroy(bp);
-
+
if (nbondtypes > 0)
_memory->create(bp,nbondtypes,"dihedralcharmmintel.bp");
}
diff --git a/src/USER-INTEL/dihedral_opls_intel.h b/src/USER-INTEL/dihedral_opls_intel.h
index ea0930f4b8b0344bfa6f93cfceca23c8a45ddc2c..1080bfa6c3045d62b6ee2dda7b8390fd4c948d28 100644
--- a/src/USER-INTEL/dihedral_opls_intel.h
+++ b/src/USER-INTEL/dihedral_opls_intel.h
@@ -44,8 +44,8 @@ class DihedralOPLSIntel : public DihedralOPLS {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index edd33eb72bde86e57b746c436c51dd0f07c2394f..b06f76c90ddf993a74011180e07bd61f4dcc634a 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -61,6 +61,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
int ncops = force->inumeric(FLERR,arg[3]);
_nbor_pack_width = 1;
+ _three_body_neighbor = 0;
_precision_mode = PREC_MODE_MIXED;
_offload_balance = -1.0;
@@ -178,7 +179,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
_real_space_comm = MPI_COMM_WORLD;
if (no_affinity == 0)
if (set_host_affinity(nomp) != 0)
- error->all(FLERR,"Could not set host affinity for offload tasks");
+ error->all(FLERR,"Could not set host affinity for offload tasks");
}
int max_offload_threads = 0, offload_cores = 0;
@@ -263,7 +264,7 @@ FixIntel::~FixIntel()
double *time2 = off_watch_neighbor();
int *overflow = get_off_overflow_flag();
if (_offload_balance != 0.0 && time1 != NULL && time2 != NULL &&
- overflow != NULL) {
+ overflow != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(time1,time2,overflow:alloc_if(0) free_if(1))
}
@@ -319,19 +320,25 @@ void FixIntel::init()
if (strstr(hybrid->keywords[i], "/intel") != NULL)
nstyles++;
else
- force->pair->no_virial_fdotr_compute = 1;
+ force->pair->no_virial_fdotr_compute = 1;
}
if (nstyles > 1)
error->all(FLERR,
- "Currently, cannot use more than one intel style with hybrid.");
+ "Currently, cannot use more than one intel style with hybrid.");
check_neighbor_intel();
- if (_precision_mode == PREC_MODE_SINGLE)
+ int off_mode = 0;
+ if (_offload_balance != 0.0) off_mode = 1;
+ if (_precision_mode == PREC_MODE_SINGLE) {
_single_buffers->zero_ev();
- else if (_precision_mode == PREC_MODE_MIXED)
+ _single_buffers->grow_ncache(off_mode,_nthreads);
+ } else if (_precision_mode == PREC_MODE_MIXED) {
_mixed_buffers->zero_ev();
- else
+ _mixed_buffers->grow_ncache(off_mode,_nthreads);
+ } else {
_double_buffers->zero_ev();
+ _double_buffers->grow_ncache(off_mode,_nthreads);
+ }
_need_reduce = 0;
}
@@ -342,13 +349,13 @@ void FixIntel::setup(int vflag)
{
if (neighbor->style != BIN)
error->all(FLERR,
- "Currently, neighbor style BIN must be used with Intel package.");
+ "Currently, neighbor style BIN must be used with Intel package.");
if (neighbor->exclude_setting() != 0)
error->all(FLERR,
- "Currently, cannot use neigh_modify exclude with Intel package.");
+ "Currently, cannot use neigh_modify exclude with Intel package.");
if (vflag_atom)
error->all(FLERR,
- "Cannot currently get per-atom virials with Intel package.");
+ "Cannot currently get per-atom virials with Intel package.");
#ifdef _LMP_INTEL_OFFLOAD
post_force(vflag);
#endif
@@ -367,8 +374,6 @@ void FixIntel::pair_init_check(const bool cdmessage)
{
#ifdef INTEL_VMASK
atom->sortfreq = 1;
- if (neighbor->binsizeflag && atom->userbinsize <= 0.0)
- atom->userbinsize = neighbor->binsize_user;
#endif
_nbor_pack_width = 1;
@@ -376,9 +381,8 @@ void FixIntel::pair_init_check(const bool cdmessage)
#ifdef _LMP_INTEL_OFFLOAD
if (_offload_balance != 0.0) atom->sortfreq = 1;
- if (force->newton_pair == 0)
- _offload_noghost = 0;
- else if (_offload_ghost == 0)
+ _offload_noghost = 0;
+ if (force->newton_pair && _offload_ghost == 0)
_offload_noghost = 1;
set_offload_affinity();
@@ -388,7 +392,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
double *time2 = off_watch_neighbor();
int *overflow = get_off_overflow_flag();
if (_offload_balance !=0.0 && time1 != NULL && time2 != NULL &&
- overflow != NULL) {
+ overflow != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(time1,time2:length(1) alloc_if(1) free_if(0)) \
in(overflow:length(5) alloc_if(1) free_if(0))
@@ -403,7 +407,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
error->warning(FLERR, "Unknown Intel Compiler Version\n");
#else
if (__INTEL_COMPILER_BUILD_DATE != 20131008 &&
- __INTEL_COMPILER_BUILD_DATE < 20141023)
+ __INTEL_COMPILER_BUILD_DATE < 20141023)
error->warning(FLERR, "Unsupported Intel Compiler.");
#endif
#if !defined(__INTEL_COMPILER)
@@ -434,24 +438,24 @@ void FixIntel::pair_init_check(const bool cdmessage)
if (comm->me == 0) {
if (screen) {
fprintf(screen,
- "----------------------------------------------------------\n");
+ "----------------------------------------------------------\n");
if (_offload_balance != 0.0) {
fprintf(screen,"Using Intel Coprocessor with %d threads per core, ",
- _offload_tpc);
+ _offload_tpc);
fprintf(screen,"%d threads per task\n",_offload_threads);
} else {
- fprintf(screen,"Using Intel Package without Coprocessor.\n");
+ fprintf(screen,"Using Intel Package without Coprocessor.\n");
}
fprintf(screen,"Precision: %s\n",kmode);
if (cdmessage) {
- #ifdef LMP_USE_AVXCD
- fprintf(screen,"AVX512 CD Optimizations: Enabled\n");
- #else
- fprintf(screen,"AVX512 CD Optimizations: Disabled\n");
- #endif
+ #ifdef LMP_USE_AVXCD
+ fprintf(screen,"AVX512 CD Optimizations: Enabled\n");
+ #else
+ fprintf(screen,"AVX512 CD Optimizations: Disabled\n");
+ #endif
}
fprintf(screen,
- "----------------------------------------------------------\n");
+ "----------------------------------------------------------\n");
}
}
}
@@ -460,7 +464,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
void FixIntel::bond_init_check()
{
- if (_offload_balance != 0.0 && atom->molecular &&
+ if (_offload_balance != 0.0 && atom->molecular &&
force->newton_pair != force->newton_bond)
error->all(FLERR,
"USER-INTEL package requires same setting for newton bond and non-bond.");
@@ -535,24 +539,24 @@ void FixIntel::pre_reverse(int eflag, int vflag)
{
if (_force_array_m != 0) {
if (_need_reduce) {
- reduce_results(_force_array_m);
+ reduce_results(&_force_array_m[0].x);
_need_reduce = 0;
}
- add_results(_force_array_m, _ev_array_d, _results_eatom, _results_vatom, 0);
+ add_results(_force_array_m, _ev_array_d, _results_eatom, _results_vatom,0);
_force_array_m = 0;
} else if (_force_array_d != 0) {
if (_need_reduce) {
- reduce_results(_force_array_d);
+ reduce_results(&_force_array_d[0].x);
_need_reduce = 0;
}
- add_results(_force_array_d, _ev_array_d, _results_eatom, _results_vatom, 0);
+ add_results(_force_array_d, _ev_array_d, _results_eatom, _results_vatom,0);
_force_array_d = 0;
} else if (_force_array_s != 0) {
if (_need_reduce) {
- reduce_results(_force_array_s);
+ reduce_results(&_force_array_s[0].x);
_need_reduce = 0;
}
- add_results(_force_array_s, _ev_array_s, _results_eatom, _results_vatom, 0);
+ add_results(_force_array_s, _ev_array_s, _results_eatom, _results_vatom,0);
_force_array_s = 0;
}
@@ -563,47 +567,56 @@ void FixIntel::pre_reverse(int eflag, int vflag)
/* ---------------------------------------------------------------------- */
-template <class ft>
-void FixIntel::reduce_results(ft * _noalias const f_start)
+template <class acc_t>
+void FixIntel::reduce_results(acc_t * _noalias const f_scalar)
{
int o_range, f_stride;
if (force->newton_pair)
o_range = atom->nlocal + atom->nghost;
- else
+ else
o_range = atom->nlocal;
- IP_PRE_get_stride(f_stride, o_range, sizeof(ft), lmp->atom->torque);
-
- #if defined(_OPENMP)
- #pragma omp parallel default(none) shared(o_range, f_stride)
- #endif
- {
- int iifrom, iito, tid;
- IP_PRE_omp_range_id_align(iifrom, iito, tid, o_range, _nthreads,
- sizeof(ft));
-
- int t_off = f_stride;
- if (_results_eatom) {
- for (int t = 1; t < _nthreads; t++) {
- _use_simd_pragma("vector nontemporal")
- _use_simd_pragma("novector")
- for (int n = iifrom; n < iito; n++) {
- f_start[n].x += f_start[n + t_off].x;
- f_start[n].y += f_start[n + t_off].y;
- f_start[n].z += f_start[n + t_off].z;
- f_start[n].w += f_start[n + t_off].w;
- }
- t_off += f_stride;
- }
+ IP_PRE_get_stride(f_stride, o_range, (sizeof(acc_t)*4), lmp->atom->torque);
+
+ o_range *= 4;
+ const int f_stride4 = f_stride * 4;
+
+ if (_nthreads <= INTEL_HTHREADS) {
+ acc_t *f_scalar2 = f_scalar + f_stride4;
+ if (_nthreads == 4) {
+ acc_t *f_scalar3 = f_scalar2 + f_stride4;
+ acc_t *f_scalar4 = f_scalar3 + f_stride4;
+ _use_simd_pragma("vector aligned")
+ _use_simd_pragma("simd")
+ for (int n = 0; n < o_range; n++)
+ f_scalar[n] += f_scalar2[n] + f_scalar3[n] + f_scalar4[n];
+ } else if (_nthreads == 2) {
+ _use_simd_pragma("vector aligned")
+ _use_simd_pragma("simd")
+ for (int n = 0; n < o_range; n++)
+ f_scalar[n] += f_scalar2[n];
} else {
+ acc_t *f_scalar3 = f_scalar2 + f_stride4;
+ _use_simd_pragma("vector aligned")
+ _use_simd_pragma("simd")
+ for (int n = 0; n < o_range; n++)
+ f_scalar[n] += f_scalar2[n] + f_scalar3[n];
+ }
+ } else {
+ #if defined(_OPENMP)
+ #pragma omp parallel
+ #endif
+ {
+ int iifrom, iito, tid;
+ IP_PRE_omp_range_id_align(iifrom, iito, tid, o_range, _nthreads,
+ sizeof(acc_t));
+
+ acc_t *f_scalar2 = f_scalar + f_stride4;
for (int t = 1; t < _nthreads; t++) {
- _use_simd_pragma("vector nontemporal")
- _use_simd_pragma("novector")
- for (int n = iifrom; n < iito; n++) {
- f_start[n].x += f_start[n + t_off].x;
- f_start[n].y += f_start[n + t_off].y;
- f_start[n].z += f_start[n + t_off].z;
- }
- t_off += f_stride;
+ _use_simd_pragma("vector aligned")
+ _use_simd_pragma("simd")
+ for (int n = iifrom; n < iito; n++)
+ f_scalar[n] += f_scalar2[n];
+ f_scalar2 += f_stride4;
}
}
}
@@ -635,46 +648,65 @@ template <class ft, class acc_t>
void FixIntel::add_results(const ft * _noalias const f_in,
const acc_t * _noalias const ev_global,
const int eatom, const int vatom,
- const int offload) {
+ const int offload) {
start_watch(TIME_PACK);
int f_length;
#ifdef _LMP_INTEL_OFFLOAD
if (_separate_buffers) {
if (offload) {
- add_oresults(f_in, ev_global, eatom, vatom, 0, _offload_nlocal);
if (force->newton_pair) {
- const acc_t * _noalias const enull = 0;
- int offset = _offload_nlocal;
- if (atom->torque) offset *= 2;
- add_oresults(f_in + offset, enull, eatom, vatom,
- _offload_min_ghost, _offload_nghost);
- }
+ add_oresults(f_in, ev_global, eatom, vatom, 0, _offload_nlocal);
+ const acc_t * _noalias const enull = 0;
+ int offset = _offload_nlocal;
+ if (atom->torque) offset *= 2;
+ add_oresults(f_in + offset, enull, eatom, vatom,
+ _offload_min_ghost, _offload_nghost);
+ } else
+ add_oresults(f_in, ev_global, eatom, vatom, 0, offload_end_pair());
} else {
- add_oresults(f_in, ev_global, eatom, vatom,
- _host_min_local, _host_used_local);
if (force->newton_pair) {
- const acc_t * _noalias const enull = 0;
- int offset = _host_used_local;
- if (atom->torque) offset *= 2;
- add_oresults(f_in + offset, enull, eatom,
- vatom, _host_min_ghost, _host_used_ghost);
+ add_oresults(f_in, ev_global, eatom, vatom,
+ _host_min_local, _host_used_local);
+ const acc_t * _noalias const enull = 0;
+ int offset = _host_used_local;
+ if (atom->torque) offset *= 2;
+ add_oresults(f_in + offset, enull, eatom,
+ vatom, _host_min_ghost, _host_used_ghost);
+ } else {
+ int start = host_start_pair();
+ add_oresults(f_in, ev_global, eatom, vatom, start, atom->nlocal-start);
}
}
stop_watch(TIME_PACK);
return;
}
- if (force->newton_pair && (_offload_noghost == 0 || offload == 0))
- f_length = atom->nlocal + atom->nghost;
- else
- f_length = atom->nlocal;
+ int start;
+ if (offload) {
+ start = 0;
+ if (force->newton_pair) {
+ if (_offload_noghost == 0)
+ f_length = atom->nlocal + atom->nghost;
+ else
+ f_length = atom->nlocal;
+ } else
+ f_length = offload_end_pair();
+ } else {
+ if (force->newton_pair) {
+ start = 0;
+ f_length = atom->nlocal + atom->nghost;
+ } else {
+ start = host_start_pair();
+ f_length = atom->nlocal - start;
+ }
+ }
+ add_oresults(f_in, ev_global, eatom, vatom, start, f_length);
#else
if (force->newton_pair)
f_length = atom->nlocal + atom->nghost;
else
f_length = atom->nlocal;
- #endif
-
add_oresults(f_in, ev_global, eatom, vatom, 0, f_length);
+ #endif
stop_watch(TIME_PACK);
}
@@ -682,9 +714,9 @@ void FixIntel::add_results(const ft * _noalias const f_in,
template <class ft, class acc_t>
void FixIntel::add_oresults(const ft * _noalias const f_in,
- const acc_t * _noalias const ev_global,
- const int eatom, const int vatom,
- const int out_offset, const int nall) {
+ const acc_t * _noalias const ev_global,
+ const int eatom, const int vatom,
+ const int out_offset, const int nall) {
lmp_ft * _noalias const f = (lmp_ft *) lmp->atom->f[0] + out_offset;
if (atom->torque) {
if (f_in[1].w)
@@ -695,8 +727,11 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
"Sphere particles not yet supported for gayberne/intel");
}
+ int packthreads;
+ if (_nthreads > INTEL_HTHREADS) packthreads = _nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
#if defined(_OPENMP)
@@ -705,16 +740,16 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
const int tid = 0;
#endif
int ifrom, ito;
- IP_PRE_omp_range_align(ifrom, ito, tid, nall, _nthreads, sizeof(acc_t));
+ IP_PRE_omp_range_align(ifrom, ito, tid, nall, packthreads, sizeof(acc_t));
if (atom->torque) {
int ii = ifrom * 2;
lmp_ft * _noalias const tor = (lmp_ft *) lmp->atom->torque[0] +
- out_offset;
+ out_offset;
if (eatom) {
- double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
+ double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
#if defined(LMP_SIMD_COMPILER)
- #pragma novector
- #endif
+ #pragma novector
+ #endif
for (int i = ifrom; i < ito; i++) {
f[i].x += f_in[ii].x;
f[i].y += f_in[ii].y;
@@ -727,8 +762,8 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
}
} else {
#if defined(LMP_SIMD_COMPILER)
- #pragma novector
- #endif
+ #pragma novector
+ #endif
for (int i = ifrom; i < ito; i++) {
f[i].x += f_in[ii].x;
f[i].y += f_in[ii].y;
@@ -741,10 +776,10 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
}
} else {
if (eatom) {
- double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
+ double * _noalias const lmp_eatom = force->pair->eatom + out_offset;
#if defined(LMP_SIMD_COMPILER)
- #pragma novector
- #endif
+ #pragma novector
+ #endif
for (int i = ifrom; i < ito; i++) {
f[i].x += f_in[i].x;
f[i].y += f_in[i].y;
@@ -753,8 +788,8 @@ void FixIntel::add_oresults(const ft * _noalias const f_in,
}
} else {
#if defined(LMP_SIMD_COMPILER)
- #pragma novector
- #endif
+ #pragma novector
+ #endif
for (int i = ifrom; i < ito; i++) {
f[i].x += f_in[i].x;
f[i].y += f_in[i].y;
@@ -833,6 +868,11 @@ void FixIntel::add_off_results(const ft * _noalias const f_in,
_offload_nlocal;
}
+ if (atom->torque)
+ if (f_in[1].w < 0.0)
+ error->all(FLERR, "Bad matrix inversion in mldivide3");
+ add_results(f_in, ev_global, _off_results_eatom, _off_results_vatom, 1);
+
// Load balance?
if (_offload_balance < 0.0) {
if (neighbor->ago == 0)
@@ -860,10 +900,6 @@ void FixIntel::add_off_results(const ft * _noalias const f_in,
stop_watch(TIME_IMBALANCE);
#endif
acc_timers();
- if (atom->torque)
- if (f_in[1].w < 0.0)
- error->all(FLERR, "Bad matrix inversion in mldivide3");
- add_results(f_in, ev_global, _off_results_eatom, _off_results_vatom, 1);
}
/* ---------------------------------------------------------------------- */
@@ -895,7 +931,7 @@ void FixIntel::output_timing_data() {
balance_out[0] = _balance_pair;
balance_out[1] = _balance_neighbor;
MPI_Reduce(balance_out, balance_in, 2, MPI_DOUBLE, MPI_SUM,
- 0, _real_space_comm);
+ 0, _real_space_comm);
balance_in[0] /= size;
balance_in[1] /= size;
@@ -922,25 +958,25 @@ void FixIntel::output_timing_data() {
balance_in[1]);
fprintf(_tscreen, " Offload Pair Balance %f\n",
balance_in[0]);
- fprintf(_tscreen, " Offload Ghost Atoms ");
- if (_offload_noghost) fprintf(_tscreen,"No\n");
- else fprintf(_tscreen,"Yes\n");
+ fprintf(_tscreen, " Offload Ghost Atoms ");
+ if (_offload_noghost) fprintf(_tscreen,"No\n");
+ else fprintf(_tscreen,"Yes\n");
#ifdef TIME_BALANCE
fprintf(_tscreen, " Offload Imbalance Seconds %f\n",
timers[TIME_IMBALANCE]);
- fprintf(_tscreen, " Offload Min/Max Seconds ");
- for (int i = 0; i < NUM_ITIMERS; i++)
- fprintf(_tscreen, "[%f, %f] ",timers_min[i],timers_max[i]);
- fprintf(_tscreen, "\n");
+ fprintf(_tscreen, " Offload Min/Max Seconds ");
+ for (int i = 0; i < NUM_ITIMERS; i++)
+ fprintf(_tscreen, "[%f, %f] ",timers_min[i],timers_max[i]);
+ fprintf(_tscreen, "\n");
#endif
- double ht = timers[TIME_HOST_NEIGHBOR] + timers[TIME_HOST_PAIR] +
- timers[TIME_OFFLOAD_WAIT];
- double ct = timers[TIME_OFFLOAD_NEIGHBOR] +
- timers[TIME_OFFLOAD_PAIR];
- double tt = MAX(ht,ct);
- if (timers[TIME_OFFLOAD_LATENCY] / tt > 0.07 && _separate_coi == 0)
- error->warning(FLERR,
- "Leaving a core free can improve performance for offload");
+ double ht = timers[TIME_HOST_NEIGHBOR] + timers[TIME_HOST_PAIR] +
+ timers[TIME_OFFLOAD_WAIT];
+ double ct = timers[TIME_OFFLOAD_NEIGHBOR] +
+ timers[TIME_OFFLOAD_PAIR];
+ double tt = MAX(ht,ct);
+ if (timers[TIME_OFFLOAD_LATENCY] / tt > 0.07 && _separate_coi == 0)
+ error->warning(FLERR,
+ "Leaving a core free can improve performance for offload");
}
fprintf(_tscreen, "------------------------------------------------\n");
}
@@ -963,14 +999,14 @@ int FixIntel::get_ppn(int &node_rank) {
node_name[name_length] = '\0';
char *node_names = new char[MPI_MAX_PROCESSOR_NAME*nprocs];
MPI_Allgather(node_name, MPI_MAX_PROCESSOR_NAME, MPI_CHAR, node_names,
- MPI_MAX_PROCESSOR_NAME, MPI_CHAR, _real_space_comm);
+ MPI_MAX_PROCESSOR_NAME, MPI_CHAR, _real_space_comm);
int ppn = 0;
node_rank = 0;
for (int i = 0; i < nprocs; i++) {
if (strcmp(node_name, node_names + i * MPI_MAX_PROCESSOR_NAME) == 0) {
ppn++;
if (i < rank)
- node_rank++;
+ node_rank++;
}
}
@@ -1032,19 +1068,19 @@ void FixIntel::set_offload_affinity()
kmp_create_affinity_mask(&mask);
int proc = offload_threads * node_rank + tnum;
#ifdef __AVX512F__
- proc = (proc / offload_tpc) + (proc % offload_tpc) *
- ((offload_cores) / 4);
+ proc = (proc / offload_tpc) + (proc % offload_tpc) *
+ ((offload_cores) / 4);
proc += 68;
#else
if (offload_affinity_balanced)
- proc = proc * 4 - (proc / 60) * 240 + proc / 60 + 1;
+ proc = proc * 4 - (proc / 60) * 240 + proc / 60 + 1;
else
- proc += (proc / 4) * (4 - offload_tpc) + 1;
+ proc += (proc / 4) * (4 - offload_tpc) + 1;
#endif
kmp_set_affinity_mask_proc(proc, &mask);
if (kmp_set_affinity(&mask) != 0)
- printf("Could not set affinity on rank %d thread %d to %d\n",
- node_rank, tnum, proc);
+ printf("Could not set affinity on rank %d thread %d to %d\n",
+ node_rank, tnum, proc);
}
}
@@ -1074,7 +1110,7 @@ int FixIntel::set_host_affinity(const int nomp)
char cmd[512];
char readbuf[INTEL_MAX_HOST_CORE_COUNT*5];
sprintf(cmd, "lscpu -p | grep -v '#' |"
- "sort -t, -k 3,3n -k 2,2n | awk -F, '{print $1}'");
+ "sort -t, -k 3,3n -k 2,2n | awk -F, '{print $1}'");
p = popen(cmd, "r");
if (p == NULL) return -1;
ncores = 0;
@@ -1111,7 +1147,7 @@ int FixIntel::set_host_affinity(const int nomp)
if (subscription > ncores) {
if (rank == 0)
error->warning(FLERR,
- "More MPI tasks/OpenMP threads than available cores");
+ "More MPI tasks/OpenMP threads than available cores");
return 0;
}
if (subscription == ncores)
@@ -1137,10 +1173,10 @@ int FixIntel::set_host_affinity(const int nomp)
int first = coi_cores + node_rank * mpi_cores;
CPU_ZERO(&cpuset);
for (int i = first; i < first + mpi_cores; i++)
- CPU_SET(proc_list[i], &cpuset);
+ CPU_SET(proc_list[i], &cpuset);
if (sched_setaffinity(lwp, sizeof(cpu_set_t), &cpuset)) {
- fail = 1;
- break;
+ fail = 1;
+ break;
}
plwp++;
}
@@ -1153,13 +1189,13 @@ int FixIntel::set_host_affinity(const int nomp)
buf1 = (float*) malloc(sizeof(float)*pragma_size);
#pragma offload target (mic:0) mandatory \
- in(buf1:length(pragma_size) alloc_if(1) free_if(0)) \
+ in(buf1:length(pragma_size) alloc_if(1) free_if(0)) \
signal(&sig1)
{ buf1[0] = 0.0; }
#pragma offload_wait target(mic:0) wait(&sig1)
#pragma offload target (mic:0) mandatory \
- out(buf1:length(pragma_size) alloc_if(0) free_if(1)) \
+ out(buf1:length(pragma_size) alloc_if(0) free_if(1)) \
signal(&sig2)
{ buf1[0] = 1.0; }
#pragma offload_wait target(mic:0) wait(&sig2)
@@ -1175,11 +1211,11 @@ int FixIntel::set_host_affinity(const int nomp)
CPU_ZERO(&cpuset);
for(int i=0; i<coi_cores; i++)
- CPU_SET(proc_list[i], &cpuset);
+ CPU_SET(proc_list[i], &cpuset);
if (sched_setaffinity(lwp, sizeof(cpu_set_t), &cpuset)) {
- fail = 1;
- break;
+ fail = 1;
+ break;
}
}
pclose(p);
@@ -1192,7 +1228,7 @@ int FixIntel::set_host_affinity(const int nomp)
if (screen && rank == 0) {
if (coi_cores)
fprintf(screen,"Intel Package: Affinitizing %d Offload Threads to %d Cores\n",
- mlwp, coi_cores);
+ mlwp, coi_cores);
fprintf(screen,"Intel Package: Affinitizing MPI Tasks to %d Cores Each\n",mpi_cores);
}
if (fail) return -1;
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index f4c02b37b58443ac515363c5b5ae02bd375ad378..068e5ed890354275a3b6b1b5835c530733711d4a 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -70,23 +70,32 @@ class FixIntel : public Fix {
inline int nbor_pack_width() const { return _nbor_pack_width; }
inline void nbor_pack_width(const int w) { _nbor_pack_width = w; }
+ inline int three_body_neighbor() { return _three_body_neighbor; }
+ inline void three_body_neighbor(const int i) { _three_body_neighbor = 1; }
inline int need_zero(const int tid) {
if (_need_reduce == 0 && tid > 0) return 1;
return 0;
}
- inline void set_reduce_flag() { _need_reduce = 1; }
+ inline void set_reduce_flag() { if (_nthreads > 1) _need_reduce = 1; }
inline int lrt() {
if (force->kspace_match("pppm/intel", 0)) return _lrt;
else return 0;
}
+ inline int pppm_table() {
+ if (force->kspace_match("pppm/intel", 0) ||
+ force->kspace_match("pppm/disp/intel",0))
+ return INTEL_P3M_TABLE;
+ else return 0;
+ }
+
protected:
IntelBuffers<float,float> *_single_buffers;
IntelBuffers<float,double> *_mixed_buffers;
IntelBuffers<double,double> *_double_buffers;
- int _precision_mode, _nthreads, _nbor_pack_width;
+ int _precision_mode, _nthreads, _nbor_pack_width, _three_body_neighbor;
public:
inline int* get_overflow_flag() { return _overflow_flag; }
@@ -94,17 +103,17 @@ class FixIntel : public Fix {
inline void add_result_array(IntelBuffers<double,double>::vec3_acc_t *f_in,
double *ev_in, const int offload,
const int eatom = 0, const int vatom = 0,
- const int rflag = 0);
+ const int rflag = 0);
inline void add_result_array(IntelBuffers<float,double>::vec3_acc_t *f_in,
double *ev_in, const int offload,
const int eatom = 0, const int vatom = 0,
- const int rflag = 0);
+ const int rflag = 0);
inline void add_result_array(IntelBuffers<float,float>::vec3_acc_t *f_in,
float *ev_in, const int offload,
const int eatom = 0, const int vatom = 0,
- const int rflag = 0);
+ const int rflag = 0);
inline void get_buffern(const int offload, int &nlocal, int &nall,
- int &minlocal);
+ int &minlocal);
#ifdef _LMP_INTEL_OFFLOAD
void post_force(int vflag);
@@ -204,13 +213,13 @@ class FixIntel : public Fix {
inline void add_results(const ft * _noalias const f_in,
const acc_t * _noalias const ev_global,
const int eatom, const int vatom,
- const int offload);
+ const int offload);
template <class ft, class acc_t>
inline void add_oresults(const ft * _noalias const f_in,
- const acc_t * _noalias const ev_global,
- const int eatom, const int vatom,
- const int out_offset, const int nall);
+ const acc_t * _noalias const ev_global,
+ const int eatom, const int vatom,
+ const int out_offset, const int nall);
int _offload_affinity_balanced, _offload_threads, _offload_tpc;
#ifdef _LMP_INTEL_OFFLOAD
@@ -226,22 +235,25 @@ class FixIntel : public Fix {
/* ---------------------------------------------------------------------- */
void FixIntel::get_buffern(const int offload, int &nlocal, int &nall,
- int &minlocal) {
+ int &minlocal) {
#ifdef _LMP_INTEL_OFFLOAD
if (_separate_buffers) {
if (offload) {
if (neighbor->ago != 0) {
- nlocal = _offload_nlocal;
- nall = _offload_nall;
+ nlocal = _offload_nlocal;
+ nall = _offload_nall;
} else {
- nlocal = atom->nlocal;
- nall = nlocal + atom->nghost;
+ nlocal = atom->nlocal;
+ nall = nlocal + atom->nghost;
}
minlocal = 0;
} else {
nlocal = atom->nlocal;
nall = _host_nall;
- minlocal = _host_min_local;
+ if (force->newton)
+ minlocal = _host_min_local;
+ else
+ minlocal = host_start_pair();
}
return;
}
@@ -259,7 +271,7 @@ void FixIntel::get_buffern(const int offload, int &nlocal, int &nall,
void FixIntel::add_result_array(IntelBuffers<double,double>::vec3_acc_t *f_in,
double *ev_in, const int offload,
const int eatom, const int vatom,
- const int rflag) {
+ const int rflag) {
#ifdef _LMP_INTEL_OFFLOAD
if (offload) {
_off_results_eatom = eatom;
@@ -275,7 +287,7 @@ void FixIntel::add_result_array(IntelBuffers<double,double>::vec3_acc_t *f_in,
_results_eatom = eatom;
_results_vatom = vatom;
#ifndef _LMP_INTEL_OFFLOAD
- if (rflag != 2 && _nthreads > 1) _need_reduce = 1;
+ if (rflag != 2 && _nthreads > 1 && force->newton) _need_reduce = 1;
#endif
if (_overflow_flag[LMP_OVERFLOW])
@@ -287,7 +299,7 @@ void FixIntel::add_result_array(IntelBuffers<double,double>::vec3_acc_t *f_in,
void FixIntel::add_result_array(IntelBuffers<float,double>::vec3_acc_t *f_in,
double *ev_in, const int offload,
const int eatom, const int vatom,
- const int rflag) {
+ const int rflag) {
#ifdef _LMP_INTEL_OFFLOAD
if (offload) {
_off_results_eatom = eatom;
@@ -303,7 +315,7 @@ void FixIntel::add_result_array(IntelBuffers<float,double>::vec3_acc_t *f_in,
_results_eatom = eatom;
_results_vatom = vatom;
#ifndef _LMP_INTEL_OFFLOAD
- if (rflag != 2 && _nthreads > 1) _need_reduce = 1;
+ if (rflag != 2 && _nthreads > 1 && force->newton) _need_reduce = 1;
#endif
if (_overflow_flag[LMP_OVERFLOW])
@@ -331,7 +343,7 @@ void FixIntel::add_result_array(IntelBuffers<float,float>::vec3_acc_t *f_in,
_results_eatom = eatom;
_results_vatom = vatom;
#ifndef _LMP_INTEL_OFFLOAD
- if (rflag != 2 && _nthreads > 1) _need_reduce = 1;
+ if (rflag != 2 && _nthreads > 1 && force->newton) _need_reduce = 1;
#endif
if (_overflow_flag[LMP_OVERFLOW])
@@ -349,12 +361,12 @@ int FixIntel::offload_end_neighbor() {
if (atom->nlocal < 2)
error->one(FLERR,"Too few atoms for load balancing offload");
double granularity = 1.0 / atom->nlocal;
- if (_balance_neighbor < granularity)
+ if (_balance_neighbor < granularity)
_balance_neighbor = granularity + 1e-10;
- else if (_balance_neighbor > 1.0 - granularity)
+ else if (_balance_neighbor > 1.0 - granularity)
_balance_neighbor = 1.0 - granularity + 1e-10;
}
- return _balance_neighbor * atom->nlocal;
+ return _balance_neighbor * atom->nlocal;
}
int FixIntel::offload_end_pair() {
@@ -505,7 +517,7 @@ The newton setting must be the same for both pairwise and bonded forces.
E: Intel styles for bond/angle/dihedral/improper require intel pair style."
-You cannot use the USER-INTEL package for bond calculations without a
+You cannot use the USER-INTEL package for bond calculations without a
USER-INTEL supported pair style.
E: Intel styles for kspace require intel pair style.
diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp
index 3f76e53c1f8e18851cac35faa3aaeaa622822725..6e44b38ef17439d6c7080ad30c497e8efca6cd56 100644
--- a/src/USER-INTEL/fix_nh_intel.cpp
+++ b/src/USER-INTEL/fix_nh_intel.cpp
@@ -45,7 +45,7 @@ typedef struct { double x,y,z; } dbl3_t;
NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
---------------------------------------------------------------------- */
-FixNHIntel::FixNHIntel(LAMMPS *lmp, int narg, char **arg) :
+FixNHIntel::FixNHIntel(LAMMPS *lmp, int narg, char **arg) :
FixNH(lmp, narg, arg)
{
_dtfm = 0;
@@ -118,12 +118,12 @@ void FixNHIntel::remap()
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & dilate_group_bit) {
- const double d0 = x[i].x - b0;
- const double d1 = x[i].y - b1;
- const double d2 = x[i].z - b2;
- x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
- x[i].y = hi1*d1 + hi3*d2;
- x[i].z = hi2*d2;
+ const double d0 = x[i].x - b0;
+ const double d1 = x[i].y - b1;
+ const double d2 = x[i].z - b2;
+ x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
+ x[i].y = hi1*d1 + hi3*d2;
+ x[i].z = hi2*d2;
}
}
}
@@ -294,9 +294,9 @@ void FixNHIntel::remap()
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & dilate_group_bit) {
- x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
- x[i].y = h1*x[i].y + h3*x[i].z + nb1;
- x[i].z = h2*x[i].z + nb2;
+ x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
+ x[i].y = h1*x[i].y + h3*x[i].z + nb1;
+ x[i].z = h2*x[i].z + nb2;
}
}
}
@@ -318,7 +318,7 @@ void FixNHIntel::reset_dt()
dto = dthalf;
// If using respa, then remap is performed in innermost level
-
+
if (strstr(update->integrate_style,"respa"))
dto = 0.5*step_respa[0];
@@ -329,7 +329,7 @@ void FixNHIntel::reset_dt()
tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain);
const int * const mask = atom->mask;
- const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+ const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
atom->nlocal;
if (nlocal > _nlocal_max) {
@@ -345,9 +345,9 @@ void FixNHIntel::reset_dt()
const double * const rmass = atom->rmass;
int n = 0;
for (int i = 0; i < nlocal; i++) {
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
}
} else {
const double * const mass = atom->mass;
@@ -364,29 +364,29 @@ void FixNHIntel::reset_dt()
const double * const rmass = atom->rmass;
int n = 0;
for (int i = 0; i < nlocal; i++)
- if (mask[i] & groupbit) {
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
+ if (mask[i] & groupbit) {
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
} else {
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- }
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ }
} else {
const double * const mass = atom->mass;
const int * const type = atom->type;
int n = 0;
for (int i = 0; i < nlocal; i++)
- if (mask[i] & groupbit) {
- _dtfm[n++] = dtf / mass[type[i]];
- _dtfm[n++] = dtf / mass[type[i]];
- _dtfm[n++] = dtf / mass[type[i]];
+ if (mask[i] & groupbit) {
+ _dtfm[n++] = dtf / mass[type[i]];
+ _dtfm[n++] = dtf / mass[type[i]];
+ _dtfm[n++] = dtf / mass[type[i]];
} else {
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- }
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ }
}
}
}
@@ -431,9 +431,9 @@ void FixNHIntel::nh_v_press()
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
- v[i].x *= f0;
- v[i].y *= f1;
- v[i].z *= f2;
+ v[i].x *= f0;
+ v[i].y *= f1;
+ v[i].z *= f2;
}
}
}
@@ -506,7 +506,7 @@ void FixNHIntel::nh_v_temp()
#pragma simd
#endif
for (int i = 0; i < _nlocal3; i++)
- v[i] *= factor_eta;
+ v[i] *= factor_eta;
} else {
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
@@ -514,12 +514,12 @@ void FixNHIntel::nh_v_temp()
#endif
for (int i = 0; i < _nlocal3; i++) {
if (_dtfm[i] != 0.0)
- v[i] *= factor_eta;
+ v[i] *= factor_eta;
}
}
}
-double FixNHIntel::memory_usage()
+double FixNHIntel::memory_usage()
{
return FixNH::memory_usage() + _nlocal_max * 3 * sizeof(double);
}
diff --git a/src/USER-INTEL/fix_nh_intel.h b/src/USER-INTEL/fix_nh_intel.h
index 32ed6c8534be31769a7781e61e205940fc030d68..cc6ba8c481b1cb01fe3ba03bc5808618b26885b7 100644
--- a/src/USER-INTEL/fix_nh_intel.h
+++ b/src/USER-INTEL/fix_nh_intel.h
@@ -35,7 +35,7 @@ class FixNHIntel : public FixNH {
int _nlocal3, _nlocal_max;
virtual void remap();
- virtual void nve_x();
+ virtual void nve_x();
virtual void nve_v();
virtual void nh_v_press();
virtual void nh_v_temp();
diff --git a/src/USER-INTEL/fix_nve_asphere_intel.cpp b/src/USER-INTEL/fix_nve_asphere_intel.cpp
index 65631654542ed278aaea99ac74e394b437257fdb..8ad63f7326dfac6df7fa5f4e1e2cb36bb2368ee6 100644
--- a/src/USER-INTEL/fix_nve_asphere_intel.cpp
+++ b/src/USER-INTEL/fix_nve_asphere_intel.cpp
@@ -36,7 +36,7 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixNVEAsphereIntel::FixNVEAsphereIntel(LAMMPS *lmp, int narg, char **arg) :
- FixNVE(lmp, narg, arg)
+ FixNVE(lmp, narg, arg)
{
_dtfm = 0;
_nlocal3 = 0;
@@ -129,9 +129,9 @@ void FixNVEAsphereIntel::initial_integrate(int vflag)
#endif
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
- double *quat = bonus[ellipsoid[i]].quat;
- ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], _inertia0[i],
- _inertia1[i], _inertia2[i]);
+ double *quat = bonus[ellipsoid[i]].quat;
+ ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], _inertia0[i],
+ _inertia1[i], _inertia2[i]);
}
}
}
@@ -168,7 +168,7 @@ void FixNVEAsphereIntel::reset_dt() {
dtf = 0.5 * update->dt * force->ftm2v;
const int * const mask = atom->mask;
- const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+ const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
atom->nlocal;
if (nlocal > _nlocal_max) {
@@ -211,27 +211,27 @@ void FixNVEAsphereIntel::reset_dt() {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
_dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
- double *shape = bonus[ellipsoid[i]].shape;
- double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
- if (idot != 0.0) idot = 1.0 / idot;
- _inertia0[i] = idot;
- idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
- if (idot != 0.0) idot = 1.0 / idot;
- _inertia1[i] = idot;
- idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
- if (idot != 0.0) idot = 1.0 / idot;
- _inertia2[i] = idot;
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
+ double *shape = bonus[ellipsoid[i]].shape;
+ double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+ if (idot != 0.0) idot = 1.0 / idot;
+ _inertia0[i] = idot;
+ idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+ if (idot != 0.0) idot = 1.0 / idot;
+ _inertia1[i] = idot;
+ idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+ if (idot != 0.0) idot = 1.0 / idot;
+ _inertia2[i] = idot;
} else {
_dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
}
}
}
}
-double FixNVEAsphereIntel::memory_usage()
+double FixNVEAsphereIntel::memory_usage()
{
return FixNVE::memory_usage() + _nlocal_max * 12 * sizeof(double);
}
diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp
index 3fb290b3abd8e4925edeafc460acca7b8b97ed83..c0f6da06ae9d6f53ed5a875fdb17137f73551665 100644
--- a/src/USER-INTEL/fix_nve_intel.cpp
+++ b/src/USER-INTEL/fix_nve_intel.cpp
@@ -29,7 +29,7 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixNVEIntel::FixNVEIntel(LAMMPS *lmp, int narg, char **arg) :
- FixNVE(lmp, narg, arg)
+ FixNVE(lmp, narg, arg)
{
_dtfm = 0;
_nlocal3 = 0;
@@ -91,7 +91,7 @@ void FixNVEIntel::initial_integrate(int vflag)
for (int i = 0; i < _nlocal3; i++) {
if (_dtfm[i] != 0.0) {
v[i] += _dtfm[i] * f[i];
- x[i] += dtv * v[i];
+ x[i] += dtv * v[i];
}
}
}
@@ -130,7 +130,7 @@ void FixNVEIntel::reset_dt() {
dtf = 0.5 * update->dt * force->ftm2v;
const int * const mask = atom->mask;
- const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+ const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
atom->nlocal;
if (nlocal > _nlocal_max) {
@@ -146,9 +146,9 @@ void FixNVEIntel::reset_dt() {
const double * const rmass = atom->rmass;
int n = 0;
for (int i = 0; i < nlocal; i++) {
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
}
} else {
const double * const mass = atom->mass;
@@ -165,34 +165,34 @@ void FixNVEIntel::reset_dt() {
const double * const rmass = atom->rmass;
int n = 0;
for (int i = 0; i < nlocal; i++)
- if (mask[i] & groupbit) {
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
- _dtfm[n++] = dtf / rmass[i];
+ if (mask[i] & groupbit) {
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
+ _dtfm[n++] = dtf / rmass[i];
} else {
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- }
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ }
} else {
const double * const mass = atom->mass;
const int * const type = atom->type;
int n = 0;
for (int i = 0; i < nlocal; i++)
- if (mask[i] & groupbit) {
- _dtfm[n++] = dtf / mass[type[i]];
- _dtfm[n++] = dtf / mass[type[i]];
- _dtfm[n++] = dtf / mass[type[i]];
+ if (mask[i] & groupbit) {
+ _dtfm[n++] = dtf / mass[type[i]];
+ _dtfm[n++] = dtf / mass[type[i]];
+ _dtfm[n++] = dtf / mass[type[i]];
} else {
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- _dtfm[n++] = 0.0;
- }
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ _dtfm[n++] = 0.0;
+ }
}
}
}
-double FixNVEIntel::memory_usage()
+double FixNVEIntel::memory_usage()
{
return FixNVE::memory_usage() + _nlocal_max * 3 * sizeof(double);
}
diff --git a/src/USER-INTEL/improper_cvff_intel.cpp b/src/USER-INTEL/improper_cvff_intel.cpp
index 0fb02420b92684c2e3a6fd0277d574b85d5e7461..dc9765d9130670ec7dd2e991dc8d936b66240142 100644
--- a/src/USER-INTEL/improper_cvff_intel.cpp
+++ b/src/USER-INTEL/improper_cvff_intel.cpp
@@ -42,7 +42,7 @@ typedef struct { int a,b,c,d,t; } int5_t;
/* ---------------------------------------------------------------------- */
-ImproperCvffIntel::ImproperCvffIntel(LAMMPS *lmp) :
+ImproperCvffIntel::ImproperCvffIntel(LAMMPS *lmp) :
ImproperCvff(lmp)
{
suffix_flag |= Suffix::INTEL;
@@ -80,23 +80,23 @@ void ImproperCvffIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void ImproperCvffIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -108,10 +108,10 @@ void ImproperCvffIntel::compute(int eflag, int vflag,
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void ImproperCvffIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void ImproperCvffIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->nimproperlist;
if (inum == 0) return;
@@ -131,12 +131,9 @@ void ImproperCvffIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oeimproper, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oeimproper = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oeimproper = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
#if defined(_OPENMP)
@@ -145,17 +142,31 @@ void ImproperCvffIntel::eval(const int vflag,
reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF_FIX
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int5_t * _noalias const improperlist =
+ const int5_t * _noalias const improperlist =
(int5_t *) neighbor->improperlist[0];
+ #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+ acc_t seimproper, sv0, sv1, sv2, sv3, sv4, sv5;
+ if (EFLAG) seimproper = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+ }
+ #pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
for (int n = nfrom; n < nto; n++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = improperlist[n].a;
const int i2 = improperlist[n].b;
const int i3 = improperlist[n].c;
@@ -216,28 +227,29 @@ void ImproperCvffIntel::eval(const int vflag,
flt_t c = (c0 + c1mag*c2mag) * s12;
// error check
-
+ #ifndef LMP_INTEL_USE_SIMDOFF_FIX
if (c > PTOLERANCE || c < MTOLERANCE) {
int me;
- MPI_Comm_rank(world,&me);
- if (screen) {
+ MPI_Comm_rank(world,&me);
+ if (screen) {
char str[128];
- sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
+ sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
- error->warning(FLERR,str,0);
- fprintf(screen," 1st atom: %d %g %g %g\n",
+ error->warning(FLERR,str,0);
+ fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
- fprintf(screen," 2nd atom: %d %g %g %g\n",
+ fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
- fprintf(screen," 3rd atom: %d %g %g %g\n",
+ fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
- fprintf(screen," 4th atom: %d %g %g %g\n",
+ fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
+ #endif
if (c > (flt_t)1.0) c = (flt_t)1.0;
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -250,36 +262,41 @@ void ImproperCvffIntel::eval(const int vflag,
const int m = fc.fc[type].multiplicity;
flt_t p, pd;
- if (m == 2) {
- p = (flt_t)2.0*c*c;
- pd = (flt_t)2.0*c;
- } else if (m == 3) {
- const flt_t rc2 = c*c;
- p = ((flt_t)4.0*rc2-(flt_t)3.0)*c + (flt_t)1.0;
- pd = (flt_t)6.0*rc2 - (flt_t)1.5;
- } else if (m == 4) {
- const flt_t rc2 = c*c;
- p = (flt_t)8.0*(rc2-1)*rc2 + (flt_t)2.0;
- pd = ((flt_t)16.0*rc2-(flt_t)8.0)*c;
- } else if (m == 6) {
- const flt_t rc2 = c*c;
- p = (((flt_t)32.0*rc2-(flt_t)48.0)*rc2 + (flt_t)18.0)*rc2;
- pd = ((flt_t)96.0*(rc2-(flt_t)1.0)*rc2 + (flt_t)18.0)*c;
- } else if (m == 1) {
- p = c + (flt_t)1.0;
- pd = (flt_t)0.5;
- } else if (m == 5) {
- const flt_t rc2 = c*c;
- p = (((flt_t)16.0*rc2-(flt_t)20.0)*rc2 + (flt_t)5.0)*c + (flt_t)1.0;
- pd = ((flt_t)40.0*rc2-(flt_t)30.0)*rc2 + (flt_t)2.5;
- } else if (m == 0) {
- p = (flt_t)2.0;
- pd = (flt_t)0.0;
+ #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+ #pragma simdoff
+ #endif
+ {
+ if (m == 2) {
+ p = (flt_t)2.0*c*c;
+ pd = (flt_t)2.0*c;
+ } else if (m == 3) {
+ const flt_t rc2 = c*c;
+ p = ((flt_t)4.0*rc2-(flt_t)3.0)*c + (flt_t)1.0;
+ pd = (flt_t)6.0*rc2 - (flt_t)1.5;
+ } else if (m == 4) {
+ const flt_t rc2 = c*c;
+ p = (flt_t)8.0*(rc2-1)*rc2 + (flt_t)2.0;
+ pd = ((flt_t)16.0*rc2-(flt_t)8.0)*c;
+ } else if (m == 6) {
+ const flt_t rc2 = c*c;
+ p = (((flt_t)32.0*rc2-(flt_t)48.0)*rc2 + (flt_t)18.0)*rc2;
+ pd = ((flt_t)96.0*(rc2-(flt_t)1.0)*rc2 + (flt_t)18.0)*c;
+ } else if (m == 1) {
+ p = c + (flt_t)1.0;
+ pd = (flt_t)0.5;
+ } else if (m == 5) {
+ const flt_t rc2 = c*c;
+ p = (((flt_t)16.0*rc2-(flt_t)20.0)*rc2 + (flt_t)5.0)*c + (flt_t)1.0;
+ pd = ((flt_t)40.0*rc2-(flt_t)30.0)*rc2 + (flt_t)2.5;
+ } else if (m == 0) {
+ p = (flt_t)2.0;
+ pd = (flt_t)0.0;
+ }
}
if (fc.fc[type].sign == -1) {
- p = (flt_t)2.0 - p;
- pd = -pd;
+ p = (flt_t)2.0 - p;
+ pd = -pd;
}
flt_t eimproper;
@@ -317,46 +334,63 @@ void ImproperCvffIntel::eval(const int vflag,
// apply force to each of 4 atoms
- if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += f1x;
- f[i1].y += f1y;
- f[i1].z += f1z;
- }
+ #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+ #pragma simdoff
+ #endif
+ {
+ if (NEWTON_BOND || i1 < nlocal) {
+ f[i1].x += f1x;
+ f[i1].y += f1y;
+ f[i1].z += f1z;
+ }
- if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x += f2x;
- f[i2].y += f2y;
- f[i2].z += f2z;
- }
+ if (NEWTON_BOND || i2 < nlocal) {
+ f[i2].x += f2x;
+ f[i2].y += f2y;
+ f[i2].z += f2z;
+ }
- if (NEWTON_BOND || i3 < nlocal) {
- f[i3].x += f3x;
- f[i3].y += f3y;
- f[i3].z += f3z;
- }
+ if (NEWTON_BOND || i3 < nlocal) {
+ f[i3].x += f3x;
+ f[i3].y += f3y;
+ f[i3].z += f3z;
+ }
- if (NEWTON_BOND || i4 < nlocal) {
- f[i4].x += f4x;
- f[i4].y += f4y;
- f[i4].z += f4z;
+ if (NEWTON_BOND || i4 < nlocal) {
+ f[i4].x += f4x;
+ f[i4].y += f4y;
+ f[i4].z += f4z;
+ }
}
- if (EVFLAG) {
- IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, eimproper, i1, i2, i3, i4,
- f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
- vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm, vb3x,
- vb3y, vb3z, oeimproper, f, NEWTON_BOND, nlocal,
- ov0, ov1, ov2, ov3, ov4, ov5);
+ if (EFLAG || VFLAG) {
+ #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+ i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y,
+ f4z, vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm,
+ vb3x, vb3y, vb3z, seimproper, f, NEWTON_BOND,
+ nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
+ #else
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+ i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y,
+ f4z, vb1x, vb1y, vb1z, -vb2xm, -vb2ym, -vb2zm,
+ vb3x, vb3y, vb3z, oeimproper, f, NEWTON_BOND,
+ nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+ #endif
}
} // for n
- } // omp parallel
- if (EVFLAG) {
- if (EFLAG)
- energy += oeimproper;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
+ #ifdef LMP_INTEL_USE_SIMDOFF_FIX
+ if (EFLAG) oeimproper += seimproper;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
}
+ #endif
+ } // omp parallel
+ if (EFLAG) energy += oeimproper;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -394,7 +428,7 @@ void ImproperCvffIntel::init_style()
template <class flt_t, class acc_t>
void ImproperCvffIntel::pack_force_const(ForceConst<flt_t> &fc,
- IntelBuffers<flt_t,acc_t> *buffers)
+ IntelBuffers<flt_t,acc_t> *buffers)
{
const int bp1 = atom->nimpropertypes + 1;
fc.set_ntypes(bp1,memory);
@@ -410,11 +444,11 @@ void ImproperCvffIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void ImproperCvffIntel::ForceConst<flt_t>::set_ntypes(const int nimproper,
- Memory *memory) {
+ Memory *memory) {
if (nimproper != _nimpropertypes) {
if (_nimpropertypes > 0)
_memory->destroy(fc);
-
+
if (nimproper > 0)
_memory->create(fc,nimproper,"improperharmonicintel.fc");
}
diff --git a/src/USER-INTEL/improper_cvff_intel.h b/src/USER-INTEL/improper_cvff_intel.h
index 95ccd8f9d212c8ebd4c174ec3bd376086b752a52..cb5da25f992d26f95f365918f1a5691c0e3f0fe0 100644
--- a/src/USER-INTEL/improper_cvff_intel.h
+++ b/src/USER-INTEL/improper_cvff_intel.h
@@ -45,8 +45,8 @@ class ImproperCvffIntel : public ImproperCvff {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
diff --git a/src/USER-INTEL/improper_harmonic_intel.cpp b/src/USER-INTEL/improper_harmonic_intel.cpp
index 071ff548ea8419fd90c8c1c3a235e0a53856e412..fe0efca5ec163d50f4a75643223f6c8df0980a95 100644
--- a/src/USER-INTEL/improper_harmonic_intel.cpp
+++ b/src/USER-INTEL/improper_harmonic_intel.cpp
@@ -43,7 +43,7 @@ typedef struct { int a,b,c,d,t; } int5_t;
/* ---------------------------------------------------------------------- */
-ImproperHarmonicIntel::ImproperHarmonicIntel(LAMMPS *lmp) :
+ImproperHarmonicIntel::ImproperHarmonicIntel(LAMMPS *lmp) :
ImproperHarmonic(lmp)
{
suffix_flag |= Suffix::INTEL;
@@ -81,23 +81,23 @@ void ImproperHarmonicIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void ImproperHarmonicIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
if (evflag) {
- if (eflag) {
+ if (vflag && !eflag) {
if (force->newton_bond)
- eval<1,1,1>(vflag, buffers, fc);
+ eval<0,1,1>(vflag, buffers, fc);
else
- eval<1,1,0>(vflag, buffers, fc);
+ eval<0,1,0>(vflag, buffers, fc);
} else {
if (force->newton_bond)
- eval<1,0,1>(vflag, buffers, fc);
+ eval<1,1,1>(vflag, buffers, fc);
else
- eval<1,0,0>(vflag, buffers, fc);
+ eval<1,1,0>(vflag, buffers, fc);
}
} else {
if (force->newton_bond)
@@ -109,10 +109,10 @@ void ImproperHarmonicIntel::compute(int eflag, int vflag,
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
-void ImproperHarmonicIntel::eval(const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+template <int EFLAG, int VFLAG, int NEWTON_BOND, class flt_t, class acc_t>
+void ImproperHarmonicIntel::eval(const int vflag,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
const int inum = neighbor->nimproperlist;
if (inum == 0) return;
@@ -132,12 +132,9 @@ void ImproperHarmonicIntel::eval(const int vflag,
const int nthreads = tc;
acc_t oeimproper, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- if (EFLAG)
- oeimproper = (acc_t)0.0;
- if (vflag) {
- ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oeimproper = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
}
#if defined(_OPENMP)
@@ -146,17 +143,31 @@ void ImproperHarmonicIntel::eval(const int vflag,
reduction(+:oeimproper,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int nfrom, nto, tid;
+ int nfrom, npl, nto, tid;
+ #ifdef LMP_INTEL_USE_SIMDOFF
IP_PRE_omp_range_id(nfrom, nto, tid, inum, nthreads);
+ #else
+ IP_PRE_omp_stride_id(nfrom, npl, nto, tid, inum, nthreads);
+ #endif
FORCE_T * _noalias const f = f_start + (tid * f_stride);
if (fix->need_zero(tid))
memset(f, 0, f_stride * sizeof(FORCE_T));
- const int5_t * _noalias const improperlist =
+ const int5_t * _noalias const improperlist =
(int5_t *) neighbor->improperlist[0];
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ acc_t seimproper, sv0, sv1, sv2, sv3, sv4, sv5;
+ if (EFLAG) seimproper = (acc_t)0.0;
+ if (VFLAG && vflag) {
+ sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
+ }
+ #pragma simd reduction(+:seimproper, sv0, sv1, sv2, sv3, sv4, sv5)
for (int n = nfrom; n < nto; n++) {
+ #else
+ for (int n = nfrom; n < nto; n += npl) {
+ #endif
const int i1 = improperlist[n].a;
const int i2 = improperlist[n].b;
const int i3 = improperlist[n].c;
@@ -207,28 +218,29 @@ void ImproperHarmonicIntel::eval(const int vflag,
flt_t c = (c1*c2 + c0) * s12;
// error check
-
+ #ifndef LMP_INTEL_USE_SIMDOFF
if (c > PTOLERANCE || c < MTOLERANCE) {
int me;
- MPI_Comm_rank(world,&me);
- if (screen) {
+ MPI_Comm_rank(world,&me);
+ if (screen) {
char str[128];
- sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
+ sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
- error->warning(FLERR,str,0);
- fprintf(screen," 1st atom: %d %g %g %g\n",
+ error->warning(FLERR,str,0);
+ fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
- fprintf(screen," 2nd atom: %d %g %g %g\n",
+ fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
- fprintf(screen," 3rd atom: %d %g %g %g\n",
+ fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
- fprintf(screen," 4th atom: %d %g %g %g\n",
+ fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
+ #endif
if (c > (flt_t)1.0) c = (flt_t)1.0;
if (c < (flt_t)-1.0) c = (flt_t)-1.0;
@@ -278,46 +290,63 @@ void ImproperHarmonicIntel::eval(const int vflag,
// apply force to each of 4 atoms
- if (NEWTON_BOND || i1 < nlocal) {
- f[i1].x += f1x;
- f[i1].y += f1y;
- f[i1].z += f1z;
- }
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ #pragma simdoff
+ #endif
+ {
+ if (NEWTON_BOND || i1 < nlocal) {
+ f[i1].x += f1x;
+ f[i1].y += f1y;
+ f[i1].z += f1z;
+ }
- if (NEWTON_BOND || i2 < nlocal) {
- f[i2].x += f2x;
- f[i2].y += f2y;
- f[i2].z += f2z;
- }
+ if (NEWTON_BOND || i2 < nlocal) {
+ f[i2].x += f2x;
+ f[i2].y += f2y;
+ f[i2].z += f2z;
+ }
- if (NEWTON_BOND || i3 < nlocal) {
- f[i3].x += f3x;
- f[i3].y += f3y;
- f[i3].z += f3z;
- }
+ if (NEWTON_BOND || i3 < nlocal) {
+ f[i3].x += f3x;
+ f[i3].y += f3y;
+ f[i3].z += f3z;
+ }
- if (NEWTON_BOND || i4 < nlocal) {
- f[i4].x += f4x;
- f[i4].y += f4y;
- f[i4].z += f4z;
+ if (NEWTON_BOND || i4 < nlocal) {
+ f[i4].x += f4x;
+ f[i4].y += f4y;
+ f[i4].z += f4z;
+ }
}
- if (EVFLAG) {
- IP_PRE_ev_tally_dihed(EFLAG, eatom, vflag, eimproper, i1, i2, i3, i4,
- f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, f4z,
- vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y,
- vb3z, oeimproper, f, NEWTON_BOND, nlocal,
- ov0, ov1, ov2, ov3, ov4, ov5);
+ if (EFLAG || VFLAG) {
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+ i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x,
+ f4y, f4z, vb1x, vb1y, vb1z, vb2x, vb2y, vb2z,
+ vb3x, vb3y, vb3z, seimproper, f, NEWTON_BOND,
+ nlocal, sv0, sv1, sv2, sv3, sv4, sv5);
+ #else
+ IP_PRE_ev_tally_dihed(EFLAG, VFLAG, eatom, vflag, eimproper, i1, i2,
+ i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x,
+ f4y, f4z, vb1x, vb1y, vb1z, vb2x, vb2y, vb2z,
+ vb3x, vb3y, vb3z, oeimproper, f, NEWTON_BOND,
+ nlocal, ov0, ov1, ov2, ov3, ov4, ov5);
+ #endif
}
} // for n
- } // omp parallel
- if (EVFLAG) {
- if (EFLAG)
- energy += oeimproper;
- if (vflag) {
- virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
- virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
+ #ifdef LMP_INTEL_USE_SIMDOFF
+ if (EFLAG) oeimproper += seimproper;
+ if (VFLAG && vflag) {
+ ov0 += sv0; ov1 += sv1; ov2 += sv2;
+ ov3 += sv3; ov4 += sv4; ov5 += sv5;
}
+ #endif
+ } // omp parallel
+ if (EFLAG) energy += oeimproper;
+ if (VFLAG && vflag) {
+ virial[0] += ov0; virial[1] += ov1; virial[2] += ov2;
+ virial[3] += ov3; virial[4] += ov4; virial[5] += ov5;
}
fix->set_reduce_flag();
@@ -355,7 +384,7 @@ void ImproperHarmonicIntel::init_style()
template <class flt_t, class acc_t>
void ImproperHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
- IntelBuffers<flt_t,acc_t> *buffers)
+ IntelBuffers<flt_t,acc_t> *buffers)
{
const int bp1 = atom->nimpropertypes + 1;
fc.set_ntypes(bp1,memory);
@@ -370,11 +399,11 @@ void ImproperHarmonicIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void ImproperHarmonicIntel::ForceConst<flt_t>::set_ntypes(const int nimproper,
- Memory *memory) {
+ Memory *memory) {
if (nimproper != _nimpropertypes) {
if (_nimpropertypes > 0)
_memory->destroy(fc);
-
+
if (nimproper > 0)
_memory->create(fc,nimproper,"improperharmonicintel.fc");
}
diff --git a/src/USER-INTEL/improper_harmonic_intel.h b/src/USER-INTEL/improper_harmonic_intel.h
index 4e3838386347809afd3b228da7d9fc57151105e8..0b759b4e43e894d30d5a9ec5390b4259302a69a4 100644
--- a/src/USER-INTEL/improper_harmonic_intel.h
+++ b/src/USER-INTEL/improper_harmonic_intel.h
@@ -45,8 +45,8 @@ class ImproperHarmonicIntel : public ImproperHarmonic {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
- void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc);
+ void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp
index c81dffec8333bc0906de384446c039c222267e7e..3664bc248bdb77d9c14777f2644f1fb74de0d190 100644
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@@ -12,6 +12,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
+#include <math.h>
#include "intel_buffers.h"
#include "force.h"
#include "memory.h"
@@ -28,6 +29,7 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
_ntypes = 0;
_off_map_listlocal = 0;
_ccachex = 0;
+ _ncache_alloc = 0;
#ifdef _LMP_INTEL_OFFLOAD
_separate_buffers = 0;
_off_f = 0;
@@ -36,6 +38,7 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
_off_list_alloc = false;
_off_threads = 0;
_off_ccache = 0;
+ _off_ncache = 0;
_host_nmax = 0;
#endif
}
@@ -68,8 +71,8 @@ void IntelBuffers<flt_t, acc_t>::free_buffers()
if (ev_global != 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x:alloc_if(0) free_if(1)) \
- nocopy(f_start:alloc_if(0) free_if(1)) \
- nocopy(ev_global:alloc_if(0) free_if(1))
+ nocopy(f_start:alloc_if(0) free_if(1)) \
+ nocopy(ev_global:alloc_if(0) free_if(1))
}
if (q != 0) {
@@ -102,8 +105,8 @@ void IntelBuffers<flt_t, acc_t>::free_buffers()
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
- const int nthreads,
- const int offload_end)
+ const int nthreads,
+ const int offload_end)
{
free_buffers();
_buf_size = static_cast<double>(nall) * 1.1 + 1;
@@ -111,15 +114,20 @@ void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
_buf_local_size = _buf_size;
else
_buf_local_size = static_cast<double>(nlocal) * 1.1 + 1;
- if (lmp->atom->torque)
- _buf_local_size *= 2;
const int f_stride = get_stride(_buf_local_size);
lmp->memory->create(_x, _buf_size,"intel_x");
if (lmp->atom->q != NULL)
lmp->memory->create(_q, _buf_size, "intel_q");
if (lmp->atom->ellipsoid != NULL)
lmp->memory->create(_quat, _buf_size, "intel_quat");
- lmp->memory->create(_f, f_stride * nthreads, "intel_f");
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (lmp->force->newton_pair)
+ #else
+ if (lmp->force->newton_pair || lmp->atom->molecular)
+ #endif
+ lmp->memory->create(_f, f_stride * nthreads, "intel_f");
+ else
+ lmp->memory->create(_f, f_stride, "intel_f");
#ifdef _LMP_INTEL_OFFLOAD
if (_separate_buffers) {
@@ -131,7 +139,10 @@ void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
}
if (offload_end > 0) {
- lmp->memory->create(_off_f, f_stride * _off_threads, "intel_off_f");
+ int fm;
+ if (lmp->force->newton_pair) fm = _off_threads;
+ else fm = 1;
+ lmp->memory->create(_off_f, f_stride * fm, "intel_off_f");
const atom_t * const x = get_x();
const flt_t * const q = get_q();
const vec3_acc_t * f_start = get_off_f();
@@ -140,15 +151,15 @@ void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
if (x != NULL && q != NULL && f_start != NULL && ev_global != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x,q:length(_buf_size) alloc_if(1) free_if(0)) \
- nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
- nocopy(ev_global:length(8) alloc_if(1) free_if(0))
+ nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
+ nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
} else {
if (x != NULL && f_start != NULL && ev_global != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x:length(_buf_size) alloc_if(1) free_if(0)) \
- nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
- nocopy(ev_global:length(8) alloc_if(1) free_if(0))
+ nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
+ nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
}
if (lmp->atom->ellipsoid != NULL) {
@@ -175,7 +186,7 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
if (tag != 0 && special != 0 && nspecial !=0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(tag:alloc_if(0) free_if(1)) \
- nocopy(special,nspecial:alloc_if(0) free_if(1))
+ nocopy(special,nspecial:alloc_if(0) free_if(1))
}
_off_map_nmax = 0;
_host_nmax = 0;
@@ -250,7 +261,7 @@ void IntelBuffers<flt_t, acc_t>::free_list_local()
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow_list_local(NeighList *list,
- const int offload_end)
+ const int offload_end)
{
free_list_local();
int size = list->get_maxlocal();
@@ -265,7 +276,7 @@ void IntelBuffers<flt_t, acc_t>::_grow_list_local(NeighList *list,
if (cnumneigh != 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ilist:length(size) alloc_if(1) free_if(0)) \
- nocopy(numneigh:length(size) alloc_if(1) free_if(0)) \
+ nocopy(numneigh:length(size) alloc_if(1) free_if(0)) \
nocopy(cnumneigh:length(size) alloc_if(1) free_if(0))
}
_off_map_ilist = ilist;
@@ -298,14 +309,14 @@ void IntelBuffers<flt_t, acc_t>::free_nbor_list()
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::_grow_nbor_list(NeighList *list,
const int nlocal,
- const int nthreads,
- const int offload_end,
- const int pack_width)
+ const int nthreads,
+ const int offload_end,
+ const int pack_width)
{
free_nbor_list();
_list_alloc_atoms = 1.10 * nlocal;
int nt = MAX(nthreads, _off_threads);
- int list_alloc_size = (_list_alloc_atoms + nt * 2 + pack_width - 1) *
+ int list_alloc_size = (_list_alloc_atoms + nt * 2 + pack_width - 1) *
get_max_nbors();
lmp->memory->create(_list_alloc, list_alloc_size, "_list_alloc");
#ifdef _LMP_INTEL_OFFLOAD
@@ -369,8 +380,8 @@ void IntelBuffers<flt_t, acc_t>::free_ccache()
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
- const int nthreads,
- const int width)
+ const int nthreads,
+ const int width)
{
#ifdef _LMP_INTEL_OFFLOAD
if (_ccachex && off_flag && _off_ccache == 0)
@@ -407,7 +418,7 @@ void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
int *ccachej = _ccachej;
if (ccachex != NULL && ccachey !=NULL && ccachez != NULL &&
- ccachew != NULL && ccachei != NULL && ccachej !=NULL) {
+ ccachew != NULL && ccachei != NULL && ccachej !=NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ccachex,ccachey:length(vsize) alloc_if(1) free_if(0)) \
nocopy(ccachez,ccachew:length(vsize) alloc_if(1) free_if(0)) \
@@ -427,6 +438,115 @@ void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
/* ---------------------------------------------------------------------- */
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::free_ncache()
+{
+ if (_ncache_alloc) {
+ flt_t *ncachex = _ncachex;
+ flt_t *ncachey = _ncachey;
+ flt_t *ncachez = _ncachez;
+ int *ncachej = _ncachej;
+ int *ncachejtype = _ncachejtype;
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (_off_ncache) {
+ #pragma offload_transfer target(mic:_cop) \
+ nocopy(ncachex,ncachey,ncachez,ncachej:alloc_if(0) free_if(1)) \
+ nocopy(ncachejtype:alloc_if(0) free_if(1))
+ }
+ _off_ncache = 0;
+ #endif
+
+ lmp->memory->destroy(ncachex);
+ lmp->memory->destroy(ncachey);
+ lmp->memory->destroy(ncachez);
+ lmp->memory->destroy(ncachej);
+ lmp->memory->destroy(ncachejtype);
+
+ _ncache_alloc = 0;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
+ const int nthreads)
+{
+ const int nsize = get_max_nbors() * 3;
+ int esize = MIN(sizeof(int), sizeof(flt_t));
+ IP_PRE_get_stride(_ncache_stride, nsize, esize, 0);
+ int nt = MAX(nthreads, _off_threads);
+ const int vsize = _ncache_stride * nt;
+
+ if (_ncache_alloc) {
+ if (vsize > _ncache_alloc)
+ free_ncache();
+ #ifdef _LMP_INTEL_OFFLOAD
+ else if (off_flag && _off_ncache == 0)
+ free_ncache();
+ #endif
+ else
+ return;
+ }
+
+ lmp->memory->create(_ncachex, vsize, "_ncachex");
+ lmp->memory->create(_ncachey, vsize, "_ncachey");
+ lmp->memory->create(_ncachez, vsize, "_ncachez");
+ lmp->memory->create(_ncachej, vsize, "_ncachej");
+ lmp->memory->create(_ncachejtype, vsize, "_ncachejtype");
+
+ _ncache_alloc = vsize;
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (off_flag) {
+ flt_t *ncachex = _ncachex;
+ flt_t *ncachey = _ncachey;
+ flt_t *ncachez = _ncachez;
+ int *ncachej = _ncachej;
+ int *ncachejtype = _ncachejtype;
+
+ if (ncachex != NULL && ncachey !=NULL && ncachez != NULL &&
+ ncachej != NULL && ncachejtype != NULL) {
+ #pragma offload_transfer target(mic:_cop) \
+ nocopy(ncachex,ncachey:length(vsize) alloc_if(1) free_if(0)) \
+ nocopy(ncachez,ncachej:length(vsize) alloc_if(1) free_if(0)) \
+ nocopy(ncachejtype:length(vsize) alloc_if(1) free_if(0))
+ }
+ _off_ncache = 1;
+ }
+ #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+#ifndef _LMP_INTEL_OFFLOAD
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::fdotr_reduce_l5(const int lf, const int lt,
+ const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
+ acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
+{
+ IP_PRE_fdotr_acc_force_l5(lf, lt, 0, nthreads, _f, f_stride, _x, ov0,
+ ov1, ov2, ov3, ov4, ov5);
+}
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+#ifndef _LMP_INTEL_OFFLOAD
+template <class flt_t, class acc_t>
+void IntelBuffers<flt_t, acc_t>::fdotr_reduce(const int nall,
+ const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
+ acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
+{
+ int iifrom, iito, tid;
+ IP_PRE_fdotr_acc_force(nall, 0, nthreads, _f, f_stride, _x, 0, 2,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+}
+#endif
+
+/* ---------------------------------------------------------------------- */
+
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes)
{
diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h
index 3462d013a1d9d637e5a6e285bec1b2a0f24633b0..135309fe44557b8d63b420602405212421adae7a 100644
--- a/src/USER-INTEL/intel_buffers.h
+++ b/src/USER-INTEL/intel_buffers.h
@@ -62,7 +62,7 @@ class IntelBuffers {
void free_buffers();
void free_nmax();
- inline void set_bininfo(int *atombin, int *binpacked)
+ inline void set_bininfo(int *atombin, int *binpacked)
{ _atombin = atombin; _binpacked = binpacked; }
inline void grow(const int nall, const int nlocal, const int nthreads,
const int offload_end) {
@@ -78,6 +78,7 @@ class IntelBuffers {
free_nbor_list();
free_nmax();
free_list_local();
+ free_ncache();
}
inline void grow_list(NeighList *list, const int nlocal, const int nthreads,
@@ -106,6 +107,15 @@ class IntelBuffers {
inline acc_t * get_ccachef() { return _ccachef; }
#endif
+ void free_ncache();
+ void grow_ncache(const int off_flag, const int nthreads);
+ inline int ncache_stride() { return _ncache_stride; }
+ inline flt_t * get_ncachex() { return _ncachex; }
+ inline flt_t * get_ncachey() { return _ncachey; }
+ inline flt_t * get_ncachez() { return _ncachez; }
+ inline int * get_ncachej() { return _ncachej; }
+ inline int * get_ncachejtype() { return _ncachejtype; }
+
inline int get_max_nbors() {
int mn = lmp->neighbor->oneatom * sizeof(int) /
(INTEL_ONEATOM_FACTOR * INTEL_DATA_ALIGN);
@@ -116,7 +126,7 @@ class IntelBuffers {
inline void grow_nbor_list(NeighList *list, const int nlocal,
const int nthreads, const int offload_end,
- const int pack_width) {
+ const int pack_width) {
if (nlocal > _list_alloc_atoms)
_grow_nbor_list(list, nlocal, nthreads, offload_end, pack_width);
}
@@ -155,7 +165,7 @@ class IntelBuffers {
inline int get_off_threads() { return _off_threads; }
#ifdef _LMP_INTEL_OFFLOAD
inline void set_off_params(const int n, const int cop,
- const int separate_buffers)
+ const int separate_buffers)
{ _off_threads = n; _cop = cop; _separate_buffers = separate_buffers; }
inline vec3_acc_t * get_off_f() { return _off_f; }
#endif
@@ -180,9 +190,18 @@ class IntelBuffers {
}
}
+ #ifndef _LMP_INTEL_OFFLOAD
+ void fdotr_reduce_l5(const int lf, const int lt, const int nthreads,
+ const int f_stride, acc_t &ov0, acc_t &ov1,
+ acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5);
+ void fdotr_reduce(const int nall, const int nthreads, const int f_stride,
+ acc_t &ov0, acc_t &ov1, acc_t &ov2, acc_t &ov3,
+ acc_t &ov4, acc_t &ov5);
+ #endif
+
#ifdef _LMP_INTEL_OFFLOAD
inline void thr_pack_cop(const int ifrom, const int ito,
- const int offset, const bool dotype = false) {
+ const int offset, const bool dotype = false) {
double ** x = lmp->atom->x + offset;
if (dotype == false) {
#pragma vector nontemporal
@@ -195,16 +214,16 @@ class IntelBuffers {
int *type = lmp->atom->type + offset;
#pragma vector nontemporal
for (int i = ifrom; i < ito; i++) {
- _x[i].x = x[i][0];
- _x[i].y = x[i][1];
- _x[i].z = x[i][2];
- _x[i].w = type[i];
+ _x[i].x = x[i][0];
+ _x[i].y = x[i][1];
+ _x[i].z = x[i][2];
+ _x[i].w = type[i];
}
}
}
inline void thr_pack_host(const int ifrom, const int ito,
- const int offset) {
+ const int offset) {
double ** x = lmp->atom->x + offset;
for (int i = ifrom; i < ito; i++) {
_host_x[i].x = x[i][0];
@@ -214,13 +233,13 @@ class IntelBuffers {
}
inline void pack_sep_from_single(const int host_min_local,
- const int used_local,
- const int host_min_ghost,
- const int used_ghost) {
+ const int used_local,
+ const int host_min_ghost,
+ const int used_ghost) {
memcpy(_host_x + host_min_local, _x + host_min_local,
- used_local * sizeof(atom_t));
+ used_local * sizeof(atom_t));
memcpy(_host_x + host_min_local + used_local, _x + host_min_ghost,
- used_ghost * sizeof(atom_t));
+ used_ghost * sizeof(atom_t));
int nall = used_local + used_ghost + host_min_local;
_host_x[nall].x = INTEL_BIGP;
_host_x[nall].y = INTEL_BIGP;
@@ -228,9 +247,9 @@ class IntelBuffers {
_host_x[nall].w = 1;
if (lmp->atom->q != NULL) {
memcpy(_host_q + host_min_local, _q + host_min_local,
- used_local * sizeof(flt_t));
+ used_local * sizeof(flt_t));
memcpy(_host_q + host_min_local + used_local, _q + host_min_ghost,
- used_ghost * sizeof(flt_t));
+ used_ghost * sizeof(flt_t));
}
}
@@ -263,6 +282,10 @@ class IntelBuffers {
int _ccache_stride;
flt_t *_ccachex, *_ccachey, *_ccachez, *_ccachew;
int *_ccachei, *_ccachej;
+
+ int _ncache_stride, _ncache_alloc;
+ flt_t *_ncachex, *_ncachey, *_ncachez;
+ int *_ncachej, *_ncachejtype;
#ifdef LMP_USE_AVXCD
int _ccache_stride3;
acc_t * _ccachef;
@@ -274,7 +297,7 @@ class IntelBuffers {
flt_t *_host_q;
quat_t *_host_quat;
vec3_acc_t *_off_f;
- int _off_map_nmax, _cop, _off_ccache;
+ int _off_map_nmax, _cop, _off_ccache, _off_ncache;
int *_off_map_ilist;
int *_off_map_special, *_off_map_nspecial, *_off_map_tag;
int *_off_map_numneigh;
@@ -287,7 +310,7 @@ class IntelBuffers {
_alignvar(acc_t _ev_global_host[8],64);
void _grow(const int nall, const int nlocal, const int nthreads,
- const int offload_end);
+ const int offload_end);
void _grow_nmax(const int offload_end);
void _grow_list_local(NeighList *list, const int offload_end);
void _grow_nbor_list(NeighList *list, const int nlocal, const int nthreads,
diff --git a/src/USER-INTEL/intel_intrinsics.h b/src/USER-INTEL/intel_intrinsics.h
index 44a9605961f3d64d2d4eaa667f859f7c2aa39777..069eb5bed50b5e7be003e42e59f98bbe003e3a84 100644
--- a/src/USER-INTEL/intel_intrinsics.h
+++ b/src/USER-INTEL/intel_intrinsics.h
@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* *- c++ -*- -----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@@ -46,23 +46,23 @@ struct lmp_intel_an_fvec {
lmp_intel_an_fvec(const lmp_intel_an_fvec &a) { data[:] = a.data[:]; }
lmp_intel_an_fvec& operator =(const lmp_intel_an_fvec &a) { data[:] = a.data[:]; return *this; }
const lmp_intel_an_fvec operator +(const lmp_intel_an_fvec &b) const {
- lmp_intel_an_fvec ret = *this;
- ret.data[:] += b.data[:];
+ lmp_intel_an_fvec ret = *this;
+ ret.data[:] += b.data[:];
return ret;
}
const lmp_intel_an_fvec operator -(const lmp_intel_an_fvec &b) const {
- lmp_intel_an_fvec ret = *this;
- ret.data[:] -= b.data[:];
+ lmp_intel_an_fvec ret = *this;
+ ret.data[:] -= b.data[:];
return ret;
}
const lmp_intel_an_fvec operator *(const lmp_intel_an_fvec &b) const {
- lmp_intel_an_fvec ret = *this;
- ret.data[:] *= b.data[:];
+ lmp_intel_an_fvec ret = *this;
+ ret.data[:] *= b.data[:];
return ret;
}
const lmp_intel_an_fvec operator /(const lmp_intel_an_fvec &b) const {
- lmp_intel_an_fvec ret = *this;
- ret.data[:] /= b.data[:];
+ lmp_intel_an_fvec ret = *this;
+ ret.data[:] /= b.data[:];
return ret;
}
lmp_intel_an_fvec& operator +=(const lmp_intel_an_fvec &b) {
@@ -103,18 +103,18 @@ struct lmp_intel_an_ivec {
explicit lmp_intel_an_ivec(int i) { data[:] = i; }
explicit lmp_intel_an_ivec(const int * a) { data[:] = a[0:VL]; }
const lmp_intel_an_ivec operator &(const lmp_intel_an_ivec &b) {
- lmp_intel_an_ivec ret = *this;
- ret.data[:] &= b.data[:];
+ lmp_intel_an_ivec ret = *this;
+ ret.data[:] &= b.data[:];
return ret;
}
const lmp_intel_an_ivec operator |(const lmp_intel_an_ivec &b) {
- lmp_intel_an_ivec ret = *this;
- ret.data[:] |= b.data[:];
+ lmp_intel_an_ivec ret = *this;
+ ret.data[:] |= b.data[:];
return ret;
}
const lmp_intel_an_ivec operator +(const lmp_intel_an_ivec &b) {
- lmp_intel_an_ivec ret = *this;
- ret.data[:] += b.data[:];
+ lmp_intel_an_ivec ret = *this;
+ ret.data[:] += b.data[:];
return ret;
}
};
@@ -171,13 +171,13 @@ enum CalculationMode { KNC, AVX, AVX2, SSE, NONE, AN };
// This is used in the selection logic
template<CalculationMode mode>
-struct vector_traits {
- static const bool support_integer_and_gather_ops = true;
+struct vector_traits {
+ static const bool support_integer_and_gather_ops = true;
};
template<>
-struct vector_traits<AVX> {
- static const bool support_integer_and_gather_ops = false;
+struct vector_traits<AVX> {
+ static const bool support_integer_and_gather_ops = false;
};
// This is the base template for all the different architectures
@@ -198,10 +198,10 @@ struct ivec32x16 {
}
explicit ivec32x16(int i) { vec = _mm512_set1_epi32(i); }
operator __m512i() const { return vec; }
- friend ivec32x16 operator &(const ivec32x16 &a, const ivec32x16 &b) {
+ friend ivec32x16 operator &(const ivec32x16 &a, const ivec32x16 &b) {
return _mm512_and_epi32(a, b);
}
- friend ivec32x16 operator |(const ivec32x16 &a, const ivec32x16 &b) {
+ friend ivec32x16 operator |(const ivec32x16 &a, const ivec32x16 &b) {
return _mm512_or_epi32(a, b);
}
friend ivec32x16 operator +(const ivec32x16 &a, const ivec32x16 &b) {
@@ -326,7 +326,7 @@ struct vector_ops<double, KNC> {
*z = gather<1>(*z, mask, idxs, &base->z);
*w = int_gather<1>(*w, mask, idxs, &base->w);
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) + 8);
@@ -337,7 +337,7 @@ struct vector_ops<double, KNC> {
*r6 = gather<4>(*r6, mask, idxs, reinterpret_cast<const char *>(base) + 48);
*r7 = gather<4>(*r7, mask, idxs, reinterpret_cast<const char *>(base) + 56);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) + 8);
@@ -464,7 +464,7 @@ struct vector_ops<float, KNC> {
*z = gather<1>(*z, mask, idxs, &base->z);
*w = int_gather<1>(*w, mask, idxs, &base->w);
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) + 4);
@@ -475,7 +475,7 @@ struct vector_ops<float, KNC> {
*r6 = gather<4>(*r6, mask, idxs, reinterpret_cast<const char *>(base) + 24);
*r7 = gather<4>(*r7, mask, idxs, reinterpret_cast<const char *>(base) + 28);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) + 4);
@@ -519,10 +519,10 @@ struct ivec32x8 {
}
explicit ivec32x8(int i) { vec = _mm256_set1_epi32(i); }
operator __m256i() const { return vec; }
- friend ivec32x8 operator &(const ivec32x8 &a, const ivec32x8 &b) {
+ friend ivec32x8 operator &(const ivec32x8 &a, const ivec32x8 &b) {
return _mm256_castpd_si256(_mm256_and_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
}
- friend ivec32x8 operator |(const ivec32x8 &a, const ivec32x8 &b) {
+ friend ivec32x8 operator |(const ivec32x8 &a, const ivec32x8 &b) {
return _mm256_castpd_si256(_mm256_or_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
}
friend ivec32x8 operator +(const ivec32x8 &a, const ivec32x8 &b) {
@@ -545,10 +545,10 @@ struct avx_bvec {
operator F64vec4() const { return _mm256_castsi256_pd(vec); }
operator F32vec8() const { return _mm256_castsi256_ps(vec); }
operator ivec32x8() const { return vec; }
- friend avx_bvec operator &(const avx_bvec &a, const avx_bvec &b) {
+ friend avx_bvec operator &(const avx_bvec &a, const avx_bvec &b) {
return _mm256_castpd_si256(_mm256_and_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
}
- friend avx_bvec operator |(const avx_bvec &a, const avx_bvec &b) {
+ friend avx_bvec operator |(const avx_bvec &a, const avx_bvec &b) {
return _mm256_castpd_si256(_mm256_or_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(b)));
}
friend avx_bvec operator ~(const avx_bvec &a) { return _mm256_castpd_si256(_mm256_andnot_pd(_mm256_castsi256_pd(a), _mm256_castsi256_pd(avx_bvec(0xFFFFFFFF)))); }
@@ -582,8 +582,8 @@ struct vector_ops<double, AVX> {
_mm256_store_si256(reinterpret_cast<__m256i*>(idxs), idx);
_mm256_store_pd(reinterpret_cast<double*>(src), from);
for (int i = 0; i < VL; i++) {
- result[i] = mask_test_at(mask, i)
- ? *reinterpret_cast<const double*>(reinterpret_cast<const char*>(base) + scale * idxs[2*i])
+ result[i] = mask_test_at(mask, i)
+ ? *reinterpret_cast<const double*>(reinterpret_cast<const char*>(base) + scale * idxs[2*i])
: src[i];
}
return _mm256_load_pd(reinterpret_cast<double*>(result));
@@ -605,18 +605,18 @@ struct vector_ops<double, AVX> {
__m256d c1 = _mm256_permute2f128_pd(b1, b3, 0x20);
__m256d c2 = _mm256_permute2f128_pd(b0, b2, 0x31);
__m256d c3 = _mm256_permute2f128_pd(b1, b3, 0x31);
- *x = blend(mask, *x, c0);
- *y = blend(mask, *y, c1);
- *z = blend(mask, *z, c2);
+ *x = blend(mask, *x, c0);
+ *y = blend(mask, *y, c1);
+ *z = blend(mask, *z, c2);
*w = int_blend(mask, *w, _mm256_castps_si256(_mm256_permute_ps(_mm256_castpd_ps(c3), 0xA0)));
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
fvec a = zero(), b = zero(), c = zero(), d = zero();
gather_4(idxs, mask, base, r0, r1, r2, r3);
gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 32, r4, r5, r6, r7);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
iarr i, m;
_mm256_store_si256(reinterpret_cast<__m256i*>(i), idxs);
@@ -642,10 +642,10 @@ struct vector_ops<double, AVX> {
__m256d c1 = _mm256_permute2f128_pd(b1, b3, 0x20);
__m256d c2 = _mm256_permute2f128_pd(b0, b2, 0x31);
__m256d c3 = _mm256_permute2f128_pd(b1, b3, 0x31);
- *r0 = blend(mask, *r0, c0);
- *r1 = blend(mask, *r1, c1);
- *r2 = blend(mask, *r2, c2);
- *r3 = blend(mask, *r3, c3);
+ *r0 = blend(mask, *r0, c0);
+ *r1 = blend(mask, *r1, c1);
+ *r2 = blend(mask, *r2, c2);
+ *r3 = blend(mask, *r3, c3);
}
static fvec blend(const bvec &mask, const fvec &a, const fvec &b) {
return (b & mask) | (a & ~ mask);
@@ -809,8 +809,8 @@ struct vector_ops<float, AVX> {
_mm256_store_si256(reinterpret_cast<__m256i*>(idxs), idx);
_mm256_store_ps(reinterpret_cast<float*>(src), from);
for (int i = 0; i < VL; i++) {
- result[i] = mask_test_at(mask, i)
- ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
+ result[i] = mask_test_at(mask, i)
+ ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
: src[i];
}
return _mm256_load_ps(reinterpret_cast<float*>(result));
@@ -842,18 +842,18 @@ struct vector_ops<float, AVX> {
__m256 c1 = _mm256_shuffle_ps(b0, b2, 0xEE);
__m256 c2 = _mm256_shuffle_ps(b1, b3, 0x44);
__m256 c3 = _mm256_shuffle_ps(b1, b3, 0xEE);
- *x = blend(mask, *x, c0);
- *y = blend(mask, *y, c1);
- *z = blend(mask, *z, c2);
+ *x = blend(mask, *x, c0);
+ *y = blend(mask, *y, c1);
+ *z = blend(mask, *z, c2);
*w = int_blend(mask, *w, _mm256_castps_si256(c3));
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
fvec a = zero(), b = zero(), c = zero(), d = zero();
gather_4(idxs, mask, base, r0, r1, r2, r3);
gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 16, r4, r5, r6, r7);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
iarr i, m;
int_store(i, idxs);
@@ -880,10 +880,10 @@ struct vector_ops<float, AVX> {
__m256 c1 = _mm256_shuffle_ps(b0, b2, 0xEE);
__m256 c2 = _mm256_shuffle_ps(b1, b3, 0x44);
__m256 c3 = _mm256_shuffle_ps(b1, b3, 0xEE);
- *r0 = blend(mask, *r0, c0);
- *r1 = blend(mask, *r1, c1);
- *r2 = blend(mask, *r2, c2);
- *r3 = blend(mask, *r3, c3);
+ *r0 = blend(mask, *r0, c0);
+ *r1 = blend(mask, *r1, c1);
+ *r2 = blend(mask, *r2, c2);
+ *r3 = blend(mask, *r3, c3);
}
static fvec blend(const bvec &mask, const fvec &a, const fvec &b) {
return (b & mask) | (a & ~ mask);
@@ -961,8 +961,8 @@ struct vector_ops<float, AVX> {
_mm256_store_si256(reinterpret_cast<__m256i*>(idxs), idx);
_mm256_store_si256(reinterpret_cast<__m256i*>(src), from);
for (int i = 0; i < VL; i++) {
- result[i] = mask_test_at(mask, i)
- ? *reinterpret_cast<const int*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
+ result[i] = mask_test_at(mask, i)
+ ? *reinterpret_cast<const int*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
: src[i];
}
return _mm256_load_si256(reinterpret_cast<__m256i*>(result));
@@ -1038,10 +1038,10 @@ struct avx2_ivec32 {
}
explicit avx2_ivec32(int i) { vec = _mm256_set1_epi32(i); }
operator __m256i() const { return vec; }
- friend avx2_ivec32 operator &(const avx2_ivec32 &a, const avx2_ivec32 &b) {
+ friend avx2_ivec32 operator &(const avx2_ivec32 &a, const avx2_ivec32 &b) {
return _mm256_and_si256(a, b);
}
- friend avx2_ivec32 operator |(const avx2_ivec32 &a, const avx2_ivec32 &b) {
+ friend avx2_ivec32 operator |(const avx2_ivec32 &a, const avx2_ivec32 &b) {
return _mm256_or_si256(a, b);
}
friend avx2_ivec32 operator +(const avx2_ivec32 &a, const avx2_ivec32 &b) {
@@ -1060,14 +1060,14 @@ struct avx2_bvec {
operator F64vec4() const { return _mm256_castsi256_pd(vec); }
operator F32vec8() const { return _mm256_castsi256_ps(vec); }
operator avx2_ivec32() const { return vec; }
- friend avx2_bvec operator &(const avx2_bvec &a, const avx2_bvec &b) {
+ friend avx2_bvec operator &(const avx2_bvec &a, const avx2_bvec &b) {
return _mm256_and_si256(a, b);
}
- friend avx2_bvec operator |(const avx2_bvec &a, const avx2_bvec &b) {
+ friend avx2_bvec operator |(const avx2_bvec &a, const avx2_bvec &b) {
return _mm256_or_si256(a, b);
}
friend avx2_bvec operator ~(const avx2_bvec &a) {
- return _mm256_andnot_si256(a, avx2_bvec(0xFFFFFFFF));
+ return _mm256_andnot_si256(a, avx2_bvec(0xFFFFFFFF));
}
avx2_bvec& operator &=(const avx2_bvec &a) { return *this = _mm256_and_si256(vec,a); }
};
@@ -1106,13 +1106,13 @@ struct vector_ops<double, AVX2> {
*z = _mm256_mask_i32gather_pd(*z, &base->z, _mm256_castsi256_si128(idx1), mask, 1);
*w = _mm256_mask_i32gather_epi32(*w, &base->w, idx, mask, 1);
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
fvec a = zero(), b = zero(), c = zero(), d = zero();
gather_4(idxs, mask, base, r0, r1, r2, r3);
gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 32, r4, r5, r6, r7);
}
- static void gather_4(const ivec &idx, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idx, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
ivec idx0 = _mm256_shuffle_epi32(idx, 0xD8); // 11011000 ->3120
ivec idx1 = _mm256_permute4x64_epi64(idx0, 0xD8);
@@ -1253,7 +1253,7 @@ struct vector_ops<float, AVX2> {
*z = _mm256_mask_i32gather_ps(*z, reinterpret_cast<const float*>(base) + 2, idx, mask, 1);
*w = _mm256_mask_i32gather_epi32(*w, reinterpret_cast<const int*>(base) + 3, idx, mask, 1);
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) + 4);
@@ -1264,7 +1264,7 @@ struct vector_ops<float, AVX2> {
*r6 = gather<4>(*r6, mask, idxs, reinterpret_cast<const char *>(base) + 24);
*r7 = gather<4>(*r7, mask, idxs, reinterpret_cast<const char *>(base) + 28);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char *>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char *>(base) + 4);
@@ -1401,10 +1401,10 @@ struct ivec32x4 {
}
explicit ivec32x4(int i) { vec = _mm_set1_epi32(i); }
operator __m128i() const { return vec; }
- friend ivec32x4 operator &(const ivec32x4 &a, const ivec32x4 &b) {
+ friend ivec32x4 operator &(const ivec32x4 &a, const ivec32x4 &b) {
return _mm_castpd_si128(_mm_and_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
}
- friend ivec32x4 operator |(const ivec32x4 &a, const ivec32x4 &b) {
+ friend ivec32x4 operator |(const ivec32x4 &a, const ivec32x4 &b) {
return _mm_castpd_si128(_mm_or_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
}
friend ivec32x4 operator +(const ivec32x4 &a, const ivec32x4 &b) {
@@ -1420,10 +1420,10 @@ struct sse_bvecx4 {
operator __m128i() const { return vec; }
operator F64vec2() const { return _mm_castsi128_pd(vec); }
operator ivec32x4() const { return vec; }
- friend sse_bvecx4 operator &(const sse_bvecx4 &a, const sse_bvecx4 &b) {
+ friend sse_bvecx4 operator &(const sse_bvecx4 &a, const sse_bvecx4 &b) {
return _mm_castpd_si128(_mm_and_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
}
- friend sse_bvecx4 operator |(const sse_bvecx4 &a, const sse_bvecx4 &b) {
+ friend sse_bvecx4 operator |(const sse_bvecx4 &a, const sse_bvecx4 &b) {
return _mm_castpd_si128(_mm_or_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(b)));
}
friend sse_bvecx4 operator ~(const sse_bvecx4 &a) { return _mm_castpd_si128(_mm_andnot_pd(_mm_castsi128_pd(a), _mm_castsi128_pd(sse_bvecx4(0xFFFFFFFF)))); }
@@ -1477,18 +1477,18 @@ struct vector_ops<double, SSE> {
__m128d c1 = _mm_unpackhi_pd(a0lo, a1lo);
__m128d c2 = _mm_unpacklo_pd(a0hi, a1hi);
__m128d c3 = _mm_unpackhi_pd(a0hi, a1hi);
- *x = blend(mask, *x, c0);
- *y = blend(mask, *y, c1);
- *z = blend(mask, *z, c2);
+ *x = blend(mask, *x, c0);
+ *y = blend(mask, *y, c1);
+ *z = blend(mask, *z, c2);
*w = int_blend(mask, *w, _mm_shuffle_epi32(_mm_castpd_si128(c3), 0xA0));
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
fvec a = zero(), b = zero(), c = zero(), d = zero();
gather_4(idxs, mask, base, r0, r1, r2, r3);
gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 32, r4, r5, r6, r7);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) + 8);
@@ -1634,8 +1634,8 @@ struct vector_ops<float, SSE> {
_mm_store_si128(reinterpret_cast<__m128i*>(idxs), idx);
_mm_store_ps(reinterpret_cast<float*>(src), from);
for (int i = 0; i < VL; i++) {
- result[i] = m[i]
- ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
+ result[i] = m[i]
+ ? *reinterpret_cast<const float*>(reinterpret_cast<const char*>(base) + scale * idxs[i])
: src[i];
}
return _mm_load_ps(reinterpret_cast<float*>(result));
@@ -1647,13 +1647,13 @@ struct vector_ops<float, SSE> {
*z = gather<1>(*z, mask, idxs, &base->z);
*w = int_gather<1>(*w, mask, idxs, &base->w);
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
fvec a = zero(), b = zero(), c = zero(), d = zero();
gather_4(idxs, mask, base, r0, r1, r2, r3);
gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 16, r4, r5, r6, r7);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) + 0);
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) + 4);
@@ -1816,13 +1816,13 @@ struct vector_ops<flt_t, NONE> {
*z = gather<1>(*z, mask, idxs, &base->z);
*w = int_gather<1>(*w, mask, idxs, &base->w);
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
fvec a = zero(), b = zero(), c = zero(), d = zero();
gather_4(idxs, mask, base, r0, r1, r2, r3);
gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 4 * sizeof(fscal), r4, r5, r6, r7);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) + 0 * sizeof(fscal));
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) + 1 * sizeof(fscal));
@@ -1946,13 +1946,13 @@ struct vector_ops<flt_t, AN> {
*z = gather<1>(*z, mask, idxs, &base->z);
*w = int_gather<1>(*w, mask, idxs, &base->w);
}
- static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_8(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3, fvec *r4, fvec *r5, fvec *r6, fvec *r7) {
fvec a = zero(), b = zero(), c = zero(), d = zero();
gather_4(idxs, mask, base, r0, r1, r2, r3);
gather_4(idxs, mask, reinterpret_cast<const char*>(base) + 4 * sizeof(fscal), r4, r5, r6, r7);
}
- static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
+ static void gather_4(const ivec &idxs, const bvec &mask, const void *base,
fvec *r0, fvec *r1, fvec *r2, fvec *r3) {
*r0 = gather<4>(*r0, mask, idxs, reinterpret_cast<const char*>(base) + 0 * sizeof(fscal));
*r1 = gather<4>(*r1, mask, idxs, reinterpret_cast<const char*>(base) + 1 * sizeof(fscal));
@@ -2113,7 +2113,7 @@ struct AccumulatorTwiceMixin {
typedef avec_t avec;
typedef typename HIGH::fscal aarr[BASE::VL] __attribute__((aligned(BASE::ALIGN)));
-
+
static avec acc_mask_add(const avec &src, const typename BASE::bvec &m, const avec &a, const typename BASE::fvec &b) {
typename HIGH::fvec blo = BASE::cvtup_lo(b);
typename HIGH::fvec bhi = BASE::cvtup_hi(b);
@@ -2121,7 +2121,7 @@ struct AccumulatorTwiceMixin {
BASE::mask_cvtup(m, &mlo, &mhi);
return avec(HIGH::mask_add(src.lo, mlo, a.lo, blo), HIGH::mask_add(src.hi, mhi, a.hi, bhi));
}
-
+
static typename HIGH::fscal acc_reduce_add(const avec &a) {
return HIGH::reduce_add(a.lo + a.hi);
}
@@ -2143,13 +2143,13 @@ template<class BASE_flt_t, class HIGH_flt_t, CalculationMode mic>
struct AccumulatorTwiceMixinNone {
typedef vector_ops<BASE_flt_t, mic> BASE;
typedef vector_ops<HIGH_flt_t, mic> HIGH;
-
+
typedef typename HIGH::fvec avec;
typedef typename HIGH::fscal aarr[BASE::VL];
-
+
static avec acc_mask_add(const avec &src, const typename BASE::bvec &m, const avec &a, const typename BASE::fvec &b) {
return HIGH::mask_add(src, m, a, static_cast<typename HIGH::fvec>(b));
- }
+ }
static typename HIGH::fscal acc_reduce_add(const avec &a) {
return HIGH::reduce_add(a);
}
diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h
index ad07dfd7c2cd86251bcfa016b7a1e3574f85d2a8..d5cf6f5be2cee5cb5b15c876d08cdd5da81441b0 100644
--- a/src/USER-INTEL/intel_preprocess.h
+++ b/src/USER-INTEL/intel_preprocess.h
@@ -17,6 +17,9 @@
#ifdef __INTEL_COMPILER
#define LMP_SIMD_COMPILER
+#if (__INTEL_COMPILER_BUILD_DATE > 20160720)
+#define LMP_INTEL_USE_SIMDOFF
+#endif
#endif
#ifdef __INTEL_OFFLOAD
@@ -65,7 +68,10 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
#define INTEL_MAX_STENCIL 256
// INTEL_MAX_STENCIL * sqrt(INTEL_MAX_STENCIL)
#define INTEL_MAX_STENCIL_CHECK 4096
-#define INTEL_P3M_MAXORDER 5
+#define INTEL_P3M_MAXORDER 7
+#define INTEL_P3M_ALIGNED_MAXORDER 8
+// PRECOMPUTE VALUES IN TABLE (DOESN'T AFFECT ACCURACY)
+#define INTEL_P3M_TABLE 1
#ifdef __INTEL_COMPILER
#ifdef __AVX__
@@ -87,7 +93,12 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
#ifdef __MIC__
#define INTEL_V512 1
#define INTEL_VMASK 1
+#define INTEL_HTHREADS 4
+#endif
#endif
+
+#ifdef __AVX512ER__
+#define INTEL_HTHREADS 4
#endif
#ifdef __AVX512CD__
@@ -96,15 +107,22 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
#endif
#endif
+#ifdef __MIC__
+#define INTEL_COMPILE_WIDTH INTEL_MIC_VECTOR_WIDTH
+#else
+#define INTEL_COMPILE_WIDTH INTEL_VECTOR_WIDTH
+#endif
+
#else
#undef INTEL_VECTOR_WIDTH
#define INTEL_VECTOR_WIDTH 1
+#define INTEL_COMPILE_WIDTH 1
#endif
#define INTEL_DATA_ALIGN 64
-#define INTEL_ONEATOM_FACTOR 2
+#define INTEL_ONEATOM_FACTOR 1
#define INTEL_MIC_NBOR_PAD INTEL_MIC_VECTOR_WIDTH
#define INTEL_NBOR_PAD INTEL_VECTOR_WIDTH
#define INTEL_LB_MEAN_WEIGHT 0.1
@@ -112,104 +130,380 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
#define INTEL_MAX_HOST_CORE_COUNT 512
#define INTEL_MAX_COI_CORES 36
-#define IP_PRE_get_stride(stride, n, datasize, torque) \
- { \
- int blength = n; \
- if (torque) blength *= 2; \
- const int bytes = blength * datasize; \
+#ifndef INTEL_HTHREADS
+#define INTEL_HTHREADS 2
+#endif
+
+#define IP_PRE_get_stride(stride, n, datasize, torque) \
+ { \
+ int blength = n; \
+ if (torque) blength *= 2; \
+ const int bytes = blength * datasize; \
stride = INTEL_DATA_ALIGN - (bytes % INTEL_DATA_ALIGN); \
- stride = blength + stride / datasize; \
+ stride = blength + stride / datasize; \
}
#if defined(_OPENMP)
-#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) \
- { \
- const int idelta = 1 + inum/nthreads; \
- ifrom = tid * idelta; \
- ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta; \
+#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) \
+ { \
+ int idelta = inum/nthreads; \
+ const int imod = inum % nthreads; \
+ ifrom = tid * idelta; \
+ ito = ifrom + idelta; \
+ if (tid < imod) { \
+ ito+=tid+1; \
+ ifrom+=tid; \
+ } else { \
+ ito+=imod; \
+ ifrom+=imod; \
+ } \
+ }
+
+#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads) \
+ { \
+ tid = omp_get_thread_num(); \
+ IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads); \
+ }
+
+#define IP_PRE_omp_stride(ifrom, ip, ito, tid, inum, nthr) \
+ { \
+ if (nthr <= INTEL_HTHREADS) { \
+ ifrom = tid; \
+ ito = inum; \
+ ip = nthr; \
+ } else if (nthr % INTEL_HTHREADS == 0) { \
+ int nd = nthr / INTEL_HTHREADS; \
+ int td = tid / INTEL_HTHREADS; \
+ int tm = tid % INTEL_HTHREADS; \
+ IP_PRE_omp_range(ifrom, ito, td, inum, nd); \
+ ifrom += tm; \
+ ip = INTEL_HTHREADS; \
+ } else { \
+ IP_PRE_omp_range(ifrom, ito, tid, inum, nthr); \
+ ip = 1; \
+ } \
}
-#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads) \
- { \
- tid = omp_get_thread_num(); \
- IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads); \
+#define IP_PRE_omp_stride_id(ifrom, ip, ito, tid, inum, nthr) \
+ { \
+ tid = omp_get_thread_num(); \
+ IP_PRE_omp_stride(ifrom, ip, ito, tid, inum, nthr); \
}
#define IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
datasize) \
{ \
int chunk_size = INTEL_DATA_ALIGN / datasize; \
- int idelta = static_cast<int>(static_cast<float>(inum) \
- /chunk_size/nthreads) + 1; \
- idelta *= chunk_size; \
+ int idelta = static_cast<int>(ceil(static_cast<float>(inum) \
+ /chunk_size/nthreads)); \
+ idelta *= chunk_size; \
ifrom = tid*idelta; \
ito = ifrom + idelta; \
if (ito > inum) ito = inum; \
}
#define IP_PRE_omp_range_id_align(ifrom, ito, tid, inum, \
- nthreads, datasize) \
- { \
- tid = omp_get_thread_num(); \
+ nthreads, datasize) \
+ { \
+ tid = omp_get_thread_num(); \
IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
- datasize); \
+ datasize); \
}
#define IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum, \
- nthreads, vecsize) \
- { \
- tid = omp_get_thread_num(); \
- int idelta = static_cast<int>(ceil(static_cast<float>(inum) \
- /vecsize/nthreads)); \
- idelta *= vecsize; \
- ifrom = tid*idelta; \
- ito = ifrom + idelta; \
- if (ito > inum) ito = inum; \
+ nthreads, vecsize) \
+ { \
+ tid = omp_get_thread_num(); \
+ int idelta = static_cast<int>(ceil(static_cast<float>(inum) \
+ /vecsize/nthreads)); \
+ idelta *= vecsize; \
+ ifrom = tid*idelta; \
+ ito = ifrom + idelta; \
+ if (ito > inum) ito = inum; \
+ }
+
+#define IP_PRE_omp_stride_id_vec(ifrom, ip, ito, tid, inum, \
+ nthr, vecsize) \
+ { \
+ tid = omp_get_thread_num(); \
+ if (nthr <= INTEL_HTHREADS) { \
+ ifrom = tid*vecsize; \
+ ito = inum; \
+ ip = nthr*vecsize; \
+ } else if (nthr % INTEL_HTHREADS == 0) { \
+ int nd = nthr / INTEL_HTHREADS; \
+ int td = tid / INTEL_HTHREADS; \
+ int tm = tid % INTEL_HTHREADS; \
+ IP_PRE_omp_range_id_vec(ifrom, ito, td, inum, nd, \
+ vecsize); \
+ ifrom += tm * vecsize; \
+ ip = INTEL_HTHREADS * vecsize; \
+ } else { \
+ IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum, nthr, \
+ vecsize); \
+ ip = vecsize; \
+ } \
}
#else
-#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) \
- { \
- ifrom = 0; \
- ito = inum; \
+#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) \
+ { \
+ ifrom = 0; \
+ ito = inum; \
}
-#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads) \
- { \
- tid = 0; \
- ifrom = 0; \
- ito = inum; \
+#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads) \
+ { \
+ tid = 0; \
+ ifrom = 0; \
+ ito = inum; \
+ }
+
+#define IP_PRE_omp_range(ifrom, ip, ito, tid, inum, nthreads) \
+ { \
+ ifrom = 0; \
+ ito = inum; \
+ ip = 1; \
+ }
+
+#define IP_PRE_omp_stride_id(ifrom, ip, ito, tid, inum, nthr) \
+ { \
+ tid = 0; \
+ ifrom = 0; \
+ ito = inum; \
+ ip = 1; \
}
#define IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
datasize) \
{ \
- ifrom = 0; \
- ito = inum; \
+ ifrom = 0; \
+ ito = inum; \
}
#define IP_PRE_omp_range_id_align(ifrom, ito, tid, inum, \
- nthreads, datasize) \
-{ \
- tid = 0; \
- ifrom = 0; \
- ito = inum; \
+ nthreads, datasize) \
+{ \
+ tid = 0; \
+ ifrom = 0; \
+ ito = inum; \
}
#define IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum, \
- nthreads, vecsize) \
- { \
- tid = 0; \
- int idelta = static_cast<int>(ceil(static_cast<float>(inum) \
- /vecsize)); \
- ifrom = 0; \
- ito = inum; \
+ nthreads, vecsize) \
+ { \
+ tid = 0; \
+ ifrom = 0; \
+ ito = inum; \
+ }
+
+#define IP_PRE_omp_range_id_vec(ifrom, ip, ito, tid, inum, \
+ nthreads, vecsize) \
+ { \
+ tid = 0; \
+ ifrom = 0; \
+ ito = inum; \
+ ip = vecsize; \
}
#endif
+#define IP_PRE_fdotr_acc_force_l5(lf, lt, minlocal, nthreads, f_start, \
+ f_stride, pos, ov0, ov1, ov2, \
+ ov3, ov4, ov5) \
+{ \
+ acc_t *f_scalar = &f_start[0].x; \
+ flt_t *x_scalar = &pos[minlocal].x; \
+ int f_stride4 = f_stride * 4; \
+ _alignvar(acc_t ovv[INTEL_COMPILE_WIDTH],64); \
+ int vwidth; \
+ if (sizeof(acc_t) == sizeof(double)) \
+ vwidth = INTEL_COMPILE_WIDTH/2; \
+ else \
+ vwidth = INTEL_COMPILE_WIDTH; \
+ if (vwidth < 4) vwidth = 4; \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("simd") \
+ for (int v = 0; v < vwidth; v++) ovv[v] = (acc_t)0.0; \
+ int remainder = lt % vwidth; \
+ if (lf > lt) remainder = 0; \
+ const int v_range = lt - remainder; \
+ if (nthreads == 2) { \
+ acc_t *f_scalar2 = f_scalar + f_stride4; \
+ for (int n = lf; n < v_range; n += vwidth) { \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("simd") \
+ for (int v = 0; v < vwidth; v++) { \
+ f_scalar[n+v] += f_scalar2[n+v]; \
+ ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
+ } \
+ ov3 += f_scalar[n+1] * x_scalar[n+0]; \
+ ov4 += f_scalar[n+2] * x_scalar[n+0]; \
+ ov5 += f_scalar[n+2] * x_scalar[n+1]; \
+ if (vwidth > 4) { \
+ ov3 += f_scalar[n+5] * x_scalar[n+4]; \
+ ov4 += f_scalar[n+6] * x_scalar[n+4]; \
+ ov5 += f_scalar[n+6] * x_scalar[n+5]; \
+ } \
+ if (vwidth > 8) { \
+ ov3 += f_scalar[n+9] * x_scalar[n+8]; \
+ ov3 += f_scalar[n+13] * x_scalar[n+12]; \
+ ov4 += f_scalar[n+10] * x_scalar[n+8]; \
+ ov4 += f_scalar[n+14] * x_scalar[n+12]; \
+ ov5 += f_scalar[n+10] * x_scalar[n+9]; \
+ ov5 += f_scalar[n+14] * x_scalar[n+13]; \
+ } \
+ } \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("ivdep") \
+ _use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)") \
+ for (int n = v_range; n < lt; n++) \
+ f_scalar[n] += f_scalar2[n]; \
+ } else if (nthreads==4) { \
+ acc_t *f_scalar2 = f_scalar + f_stride4; \
+ acc_t *f_scalar3 = f_scalar2 + f_stride4; \
+ acc_t *f_scalar4 = f_scalar3 + f_stride4; \
+ for (int n = lf; n < v_range; n += vwidth) { \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("simd") \
+ for (int v = 0; v < vwidth; v++) { \
+ f_scalar[n+v] += f_scalar2[n+v] + f_scalar3[n+v] + \
+ f_scalar4[n+v]; \
+ ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
+ } \
+ ov3 += f_scalar[n+1] * x_scalar[n+0]; \
+ ov4 += f_scalar[n+2] * x_scalar[n+0]; \
+ ov5 += f_scalar[n+2] * x_scalar[n+1]; \
+ if (vwidth > 4) { \
+ ov3 += f_scalar[n+5] * x_scalar[n+4]; \
+ ov4 += f_scalar[n+6] * x_scalar[n+4]; \
+ ov5 += f_scalar[n+6] * x_scalar[n+5]; \
+ } \
+ if (vwidth > 8) { \
+ ov3 += f_scalar[n+9] * x_scalar[n+8]; \
+ ov3 += f_scalar[n+13] * x_scalar[n+12]; \
+ ov4 += f_scalar[n+10] * x_scalar[n+8]; \
+ ov4 += f_scalar[n+14] * x_scalar[n+12]; \
+ ov5 += f_scalar[n+10] * x_scalar[n+9]; \
+ ov5 += f_scalar[n+14] * x_scalar[n+13]; \
+ } \
+ } \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("ivdep") \
+ _use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)") \
+ for (int n = v_range; n < lt; n++) \
+ f_scalar[n] += f_scalar2[n] + f_scalar3[n] + f_scalar4[n]; \
+ } else if (nthreads==1) { \
+ for (int n = lf; n < v_range; n += vwidth) { \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("simd") \
+ for (int v = 0; v < vwidth; v++) \
+ ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
+ ov3 += f_scalar[n+1] * x_scalar[n+0]; \
+ ov4 += f_scalar[n+2] * x_scalar[n+0]; \
+ ov5 += f_scalar[n+2] * x_scalar[n+1]; \
+ if (vwidth > 4) { \
+ ov3 += f_scalar[n+5] * x_scalar[n+4]; \
+ ov4 += f_scalar[n+6] * x_scalar[n+4]; \
+ ov5 += f_scalar[n+6] * x_scalar[n+5]; \
+ } \
+ if (vwidth > 8) { \
+ ov3 += f_scalar[n+9] * x_scalar[n+8]; \
+ ov3 += f_scalar[n+13] * x_scalar[n+12]; \
+ ov4 += f_scalar[n+10] * x_scalar[n+8]; \
+ ov4 += f_scalar[n+14] * x_scalar[n+12]; \
+ ov5 += f_scalar[n+10] * x_scalar[n+9]; \
+ ov5 += f_scalar[n+14] * x_scalar[n+13]; \
+ } \
+ } \
+ } else if (nthreads==3) { \
+ acc_t *f_scalar2 = f_scalar + f_stride4; \
+ acc_t *f_scalar3 = f_scalar2 + f_stride4; \
+ for (int n = lf; n < v_range; n += vwidth) { \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("simd") \
+ for (int v = 0; v < vwidth; v++) { \
+ f_scalar[n+v] += f_scalar2[n+v] + f_scalar3[n+v]; \
+ ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
+ } \
+ ov3 += f_scalar[n+1] * x_scalar[n+0]; \
+ ov4 += f_scalar[n+2] * x_scalar[n+0]; \
+ ov5 += f_scalar[n+2] * x_scalar[n+1]; \
+ if (vwidth > 4) { \
+ ov3 += f_scalar[n+5] * x_scalar[n+4]; \
+ ov4 += f_scalar[n+6] * x_scalar[n+4]; \
+ ov5 += f_scalar[n+6] * x_scalar[n+5]; \
+ } \
+ if (vwidth > 8) { \
+ ov3 += f_scalar[n+9] * x_scalar[n+8]; \
+ ov3 += f_scalar[n+13] * x_scalar[n+12]; \
+ ov4 += f_scalar[n+10] * x_scalar[n+8]; \
+ ov4 += f_scalar[n+14] * x_scalar[n+12]; \
+ ov5 += f_scalar[n+10] * x_scalar[n+9]; \
+ ov5 += f_scalar[n+14] * x_scalar[n+13]; \
+ } \
+ } \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("ivdep") \
+ _use_simd_pragma("loop_count min(4) max(INTEL_COMPILE_WIDTH)") \
+ for (int n = v_range; n < lt; n++) \
+ f_scalar[n] += f_scalar2[n] + f_scalar3[n]; \
+ } \
+ for (int n = v_range; n < lt; n += 4) { \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("ivdep") \
+ for (int v = 0; v < 4; v++) \
+ ovv[v] += f_scalar[n+v] * x_scalar[n+v]; \
+ ov3 += f_scalar[n+1] * x_scalar[n+0]; \
+ ov4 += f_scalar[n+2] * x_scalar[n+0]; \
+ ov5 += f_scalar[n+2] * x_scalar[n+1]; \
+ } \
+ ov0 += ovv[0]; \
+ ov1 += ovv[1]; \
+ ov2 += ovv[2]; \
+ if (vwidth > 4) { \
+ ov0 += ovv[4]; \
+ ov1 += ovv[5]; \
+ ov2 += ovv[6]; \
+ } \
+ if (vwidth > 8) { \
+ ov0 += ovv[8] + ovv[12]; \
+ ov1 += ovv[9] + ovv[13]; \
+ ov2 += ovv[10] + ovv[14]; \
+ } \
+}
+
+#define IP_PRE_fdotr_acc_force(nall, minlocal, nthreads, f_start, \
+ f_stride, pos, offload, vflag, ov0, ov1, \
+ ov2, ov3, ov4, ov5) \
+{ \
+ int o_range = (nall - minlocal) * 4; \
+ IP_PRE_omp_range_id_align(iifrom, iito, tid, o_range, nthreads, \
+ sizeof(acc_t)); \
+ \
+ acc_t *f_scalar = &f_start[0].x; \
+ int f_stride4 = f_stride * 4; \
+ int t; \
+ if (vflag == 2) t = 4; else t = 1; \
+ acc_t *f_scalar2 = f_scalar + f_stride4 * t; \
+ for ( ; t < nthreads; t++) { \
+ _use_simd_pragma("vector aligned") \
+ _use_simd_pragma("simd") \
+ for (int n = iifrom; n < iito; n++) \
+ f_scalar[n] += f_scalar2[n]; \
+ f_scalar2 += f_stride4; \
+ } \
+ \
+ if (vflag == 2) { \
+ int nt_min = MIN(4,nthreads); \
+ IP_PRE_fdotr_acc_force_l5(iifrom, iito, minlocal, nt_min, f_start, \
+ f_stride, pos, ov0, ov1, ov2, ov3, ov4, \
+ ov5); \
+ } \
+}
+
#ifdef _LMP_INTEL_OFFLOAD
#include <sys/time.h>
@@ -223,120 +517,131 @@ inline double MIC_Wtime() {
return time;
}
-#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \
- nlocal, nall) \
-{ \
- if (fix->separate_buffers() && ago != 0) { \
- fix->start_watch(TIME_PACK); \
- if (offload) { \
- _use_omp_pragma("omp parallel default(none) shared(buffers,nlocal,nall)") \
- { \
- int ifrom, ito, tid; \
- int nthreads = comm->nthreads; \
- IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal, \
- nthreads, sizeof(flt_t)); \
- buffers->thr_pack_cop(ifrom, ito, 0); \
- int nghost = nall - nlocal; \
- if (nghost) { \
- IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal, \
- nthreads, sizeof(flt_t)); \
- buffers->thr_pack_cop(ifrom + nlocal, ito + nlocal, \
- fix->offload_min_ghost() - nlocal, \
- ago == 1); \
- } \
- } \
- } else { \
- buffers->thr_pack_host(fix->host_min_local(), nlocal, 0); \
- buffers->thr_pack_host(nlocal, nall, \
- fix->host_min_ghost()-nlocal); \
- } \
- fix->stop_watch(TIME_PACK); \
- } \
+#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \
+ nlocal, nall) \
+{ \
+ if (fix->separate_buffers() && ago != 0) { \
+ fix->start_watch(TIME_PACK); \
+ if (offload) { \
+ int packthreads; \
+ if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;\
+ else packthreads = 1; \
+ _use_omp_pragma("omp parallel if(packthreads > 1)") \
+ { \
+ int ifrom, ito, tid; \
+ IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal, \
+ packthreads, sizeof(flt_t)); \
+ buffers->thr_pack_cop(ifrom, ito, 0); \
+ int nghost = nall - nlocal; \
+ if (nghost) { \
+ IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal, \
+ packthreads, sizeof(flt_t)); \
+ buffers->thr_pack_cop(ifrom + nlocal, ito + nlocal, \
+ fix->offload_min_ghost() - nlocal, \
+ ago == 1); \
+ } \
+ } \
+ } else { \
+ buffers->thr_pack_host(fix->host_min_local(), nlocal, 0); \
+ buffers->thr_pack_host(nlocal, nall, \
+ fix->host_min_ghost()-nlocal); \
+ } \
+ fix->stop_watch(TIME_PACK); \
+ } \
}
-#define IP_PRE_get_transfern(ago, newton, evflag, eflag, vflag, \
- buffers, offload, fix, separate_flag, \
- x_size, q_size, ev_size, f_stride) \
-{ \
- separate_flag = 0; \
- if (ago == 0) { \
- x_size = 0; \
- q_size = nall; \
- if (offload) { \
- if (fix->separate_buffers()) { \
- if (lmp->atom->torque) \
- separate_flag = 2; \
- else \
- separate_flag = 1; \
- } else \
- separate_flag = 3; \
- } \
- } else { \
- x_size = nall; \
- q_size = 0; \
- } \
- ev_size = 0; \
- if (evflag) { \
- if (eflag) ev_size = 2; \
- if (vflag) ev_size = 8; \
- } \
- int f_length; \
- if (newton) \
- f_length = nall; \
- else \
- f_length = nlocal; \
- f_length -= minlocal; \
- f_stride = buffers->get_stride(f_length); \
+#define IP_PRE_get_transfern(ago, newton, eflag, vflag, \
+ buffers, offload, fix, separate_flag, \
+ x_size, q_size, ev_size, f_stride) \
+{ \
+ separate_flag = 0; \
+ if (ago == 0) { \
+ x_size = 0; \
+ q_size = nall; \
+ if (offload) { \
+ if (fix->separate_buffers()) { \
+ if (lmp->atom->torque) \
+ separate_flag = 2; \
+ else \
+ separate_flag = 1; \
+ } else \
+ separate_flag = 3; \
+ } \
+ } else { \
+ x_size = nall; \
+ q_size = 0; \
+ } \
+ ev_size = 0; \
+ if (eflag) ev_size = 2; \
+ if (vflag) ev_size = 8; \
+ if (newton) \
+ f_stride = buffers->get_stride(nall); \
+ else \
+ f_stride = buffers->get_stride(inum); \
}
-#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, \
- ev_global) \
-{ \
- if (offload) { \
- tc = buffers->get_off_threads(); \
- f_start = buffers->get_off_f(); \
- ev_global = buffers->get_ev_global(); \
- } else { \
- tc = comm->nthreads; \
- f_start = buffers->get_f(); \
- fix->start_watch(TIME_HOST_PAIR); \
- ev_global = buffers->get_ev_global_host(); \
- } \
+#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, \
+ ev_global) \
+{ \
+ if (offload) { \
+ tc = buffers->get_off_threads(); \
+ f_start = buffers->get_off_f(); \
+ ev_global = buffers->get_ev_global(); \
+ } else { \
+ tc = comm->nthreads; \
+ f_start = buffers->get_f(); \
+ fix->start_watch(TIME_HOST_PAIR); \
+ ev_global = buffers->get_ev_global_host(); \
+ } \
}
-#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall, \
- f_stride, x, q) \
-{ \
- if (separate_flag) { \
- if (separate_flag < 3) { \
- int all_local = nlocal; \
- int ghost_min = overflow[LMP_GHOST_MIN]; \
- nlocal = overflow[LMP_LOCAL_MAX] + 1; \
- int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min; \
- if (nghost < 0) nghost = 0; \
- nall = nlocal + nghost; \
- separate_flag--; \
- int flength; \
- if (newton) flength = nall; \
- else flength = nlocal; \
- IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T), \
- separate_flag); \
- if (nghost) { \
- if (nlocal < all_local || ghost_min > all_local) { \
- memmove(x + nlocal, x + ghost_min, \
- (nall - nlocal) * sizeof(ATOM_T)); \
- if (q != 0) \
- memmove((void *)(q + nlocal), (void *)(q + ghost_min), \
- (nall - nlocal) * sizeof(flt_t)); \
- } \
- } \
- } \
- x[nall].x = INTEL_BIGP; \
- x[nall].y = INTEL_BIGP; \
- x[nall].z = INTEL_BIGP; \
- } \
+#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall, \
+ f_stride, x, q) \
+{ \
+ if (separate_flag) { \
+ if (separate_flag < 3) { \
+ int all_local = nlocal; \
+ int ghost_min = overflow[LMP_GHOST_MIN]; \
+ nlocal = overflow[LMP_LOCAL_MAX] + 1; \
+ int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min; \
+ if (nghost < 0) nghost = 0; \
+ nall = nlocal + nghost; \
+ separate_flag--; \
+ int flength; \
+ if (newton) flength = nall; \
+ else flength = nlocal; \
+ IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T), \
+ separate_flag); \
+ if (nghost) { \
+ if (nlocal < all_local || ghost_min > all_local) { \
+ memmove(x + nlocal, x + ghost_min, \
+ (nall - nlocal) * sizeof(ATOM_T)); \
+ if (q != 0) \
+ memmove((void *)(q + nlocal), (void *)(q + ghost_min), \
+ (nall - nlocal) * sizeof(flt_t)); \
+ } \
+ } \
+ } \
+ x[nall].x = INTEL_BIGP; \
+ x[nall].y = INTEL_BIGP; \
+ x[nall].z = INTEL_BIGP; \
+ } \
}
+#define IP_PRE_fdotr_reduce_omp(newton, nall, minlocal, nthreads, \
+ f_start, f_stride, x, offload, vflag, \
+ ov0, ov1, ov2, ov3, ov4, ov5) \
+{ \
+ if (newton) { \
+ _use_omp_pragma("omp barrier"); \
+ IP_PRE_fdotr_acc_force(nall, minlocal, nthreads, f_start, \
+ f_stride, x, offload, vflag, ov0, ov1, ov2, \
+ ov3, ov4, ov5); \
+ } \
+}
+
+#define IP_PRE_fdotr_reduce(newton, nall, nthreads, f_stride, vflag, \
+ ov0, ov1, ov2, ov3, ov4, ov5)
#else
@@ -344,265 +649,242 @@ inline double MIC_Wtime() {
#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \
nlocal, nall)
-#define IP_PRE_get_transfern(ago, newton, evflag, eflag, vflag, \
- buffers, offload, fix, separate_flag, \
- x_size, q_size, ev_size, f_stride) \
+#define IP_PRE_get_transfern(ago, newton, eflag, vflag, \
+ buffers, offload, fix, separate_flag, \
+ x_size, q_size, ev_size, f_stride) \
{ \
- separate_flag = 0; \
+ separate_flag = 0; \
int f_length; \
if (newton) \
f_length = nall; \
else \
f_length = nlocal; \
- f_stride = buffers->get_stride(f_length); \
+ f_stride = buffers->get_stride(f_length); \
}
-#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, \
- ev_global) \
-{ \
- tc = comm->nthreads; \
- f_start = buffers->get_f(); \
- fix->start_watch(TIME_HOST_PAIR); \
- ev_global = buffers->get_ev_global_host(); \
+#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, \
+ ev_global) \
+{ \
+ tc = comm->nthreads; \
+ f_start = buffers->get_f(); \
+ fix->start_watch(TIME_HOST_PAIR); \
+ ev_global = buffers->get_ev_global_host(); \
}
-#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall, \
- f_stride, x, q)
+#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall, \
+ f_stride, x, q)
+#define IP_PRE_fdotr_reduce_omp(newton, nall, minlocal, nthreads, \
+ f_start, f_stride, x, offload, vflag, \
+ ov0, ov1, ov2, ov3, ov4, ov5) \
+{ \
+ if (newton) { \
+ if (vflag == 2 && nthreads > INTEL_HTHREADS) { \
+ _use_omp_pragma("omp barrier"); \
+ buffers->fdotr_reduce(nall, nthreads, f_stride, ov0, ov1, ov2, \
+ ov3, ov4, ov5); \
+ } \
+ } \
+}
+
+#define IP_PRE_fdotr_reduce(newton, nall, nthreads, f_stride, vflag, \
+ ov0, ov1, ov2, ov3, ov4, ov5) \
+{ \
+ if (newton) { \
+ if (vflag == 2 && nthreads <= INTEL_HTHREADS) { \
+ int lt = nall * 4; \
+ buffers->fdotr_reduce_l5(0, lt, nthreads, f_stride, ov0, ov1, \
+ ov2, ov3, ov4, ov5); \
+ } \
+ } \
+}
#endif
-#define IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz) \
+#define IP_PRE_ev_tally_nbor(vflag, fpair, delx, dely, delz) \
{ \
if (vflag == 1) { \
- sv0 += ev_pre * delx * delx * fpair; \
- sv1 += ev_pre * dely * dely * fpair; \
- sv2 += ev_pre * delz * delz * fpair; \
- sv3 += ev_pre * delx * dely * fpair; \
- sv4 += ev_pre * delx * delz * fpair; \
- sv5 += ev_pre * dely * delz * fpair; \
+ sv0 += delx * delx * fpair; \
+ sv1 += dely * dely * fpair; \
+ sv2 += delz * delz * fpair; \
+ sv3 += delx * dely * fpair; \
+ sv4 += delx * delz * fpair; \
+ sv5 += dely * delz * fpair; \
} \
}
-#define IP_PRE_ev_tally_nbor3(vflag, fj, fk, delx, dely, delz, delr2) \
+#define IP_PRE_ev_tally_nborv(vflag, dx, dy, dz, fpx, fpy, fpz) \
{ \
if (vflag == 1) { \
- sv0 += delx * fj[0] + delr2[0] * fk[0]; \
- sv1 += dely * fj[1] + delr2[1] * fk[1]; \
- sv2 += delz * fj[2] + delr2[2] * fk[2]; \
- sv3 += delx * fj[1] + delr2[0] * fk[1]; \
- sv4 += delx * fj[2] + delr2[0] * fk[2]; \
- sv5 += dely * fj[2] + delr2[1] * fk[2]; \
+ sv0 += dx * fpx; \
+ sv1 += dy * fpy; \
+ sv2 += dz * fpz; \
+ sv3 += dx * fpy; \
+ sv4 += dx * fpz; \
+ sv5 += dy * fpz; \
} \
}
-#define IP_PRE_ev_tally_nbor3v(vflag, fj0, fj1, fj2, delx, dely, delz) \
+#define IP_PRE_ev_tally_nbor3(vflag, fj, fk, delx, dely, delz, delr2) \
{ \
if (vflag == 1) { \
- sv0 += delx * fj0; \
- sv1 += dely * fj1; \
- sv2 += delz * fj2; \
- sv3 += delx * fj1; \
- sv4 += delx * fj2; \
- sv5 += dely * fj2; \
+ sv0 += delx * fj[0] + delr2[0] * fk[0]; \
+ sv1 += dely * fj[1] + delr2[1] * fk[1]; \
+ sv2 += delz * fj[2] + delr2[2] * fk[2]; \
+ sv3 += delx * fj[1] + delr2[0] * fk[1]; \
+ sv4 += delx * fj[2] + delr2[0] * fk[2]; \
+ sv5 += dely * fj[2] + delr2[1] * fk[2]; \
} \
}
-#define IP_PRE_ev_tally_bond(eflag, eatom, vflag, ebond, i1, i2, fbond, \
- delx, dely, delz, obond, force, newton, \
- nlocal, ov0, ov1, ov2, ov3, ov4, ov5) \
+#define IP_PRE_ev_tally_nbor3v(vflag, fj0, fj1, fj2, delx, dely, delz) \
{ \
- flt_t ev_pre; \
- if (newton) ev_pre = (flt_t)1.0; \
- else { \
- ev_pre = (flt_t)0.0; \
- if (i1 < nlocal) ev_pre += (flt_t)0.5; \
- if (i2 < nlocal) ev_pre += (flt_t)0.5; \
- } \
- \
- if (eflag) { \
- oebond += ev_pre * ebond; \
- if (eatom) { \
- flt_t halfeng = ebond * (flt_t)0.5; \
- if (newton || i1 < nlocal) f[i1].w += halfeng; \
- if (newton || i2 < nlocal) f[i2].w += halfeng; \
- } \
- } \
- \
- if (vflag) { \
- ov0 += ev_pre * (delx * delx * fbond); \
- ov1 += ev_pre * (dely * dely * fbond); \
- ov2 += ev_pre * (delz * delz * fbond); \
- ov3 += ev_pre * (delx * dely * fbond); \
- ov4 += ev_pre * (delx * delz * fbond); \
- ov5 += ev_pre * (dely * delz * fbond); \
+ if (vflag == 1) { \
+ sv0 += delx * fj0; \
+ sv1 += dely * fj1; \
+ sv2 += delz * fj2; \
+ sv3 += delx * fj1; \
+ sv4 += delx * fj2; \
+ sv5 += dely * fj2; \
} \
}
-#define IP_PRE_ev_tally_angle(eflag, eatom, vflag, eangle, i1, i2, i3, \
- f1x, f1y, f1z, f3x, f3y, f3z, delx1, \
- dely1, delz1, delx2, dely2, delz2, \
- oeangle, force, newton, nlocal, ov0, ov1, \
- ov2, ov3, ov4, ov5) \
+#define IP_PRE_ev_tally_bond(eflag, VFLAG, eatom, vflag, ebond, i1, i2, \
+ fbond, delx, dely, delz, obond, force, \
+ newton, nlocal, ov0, ov1, ov2, ov3, ov4, \
+ ov5) \
{ \
- flt_t ev_pre; \
- if (newton) ev_pre = (flt_t)1.0; \
- else { \
- ev_pre = (flt_t)0.0; \
- if (i1 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
- if (i2 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
- if (i3 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
- } \
- \
- if (eflag) { \
- oeangle += ev_pre * eangle; \
- if (eatom) { \
- flt_t thirdeng = eangle * (flt_t)0.3333333333333333; \
- if (newton || i1 < nlocal) f[i1].w += thirdeng; \
- if (newton || i2 < nlocal) f[i2].w += thirdeng; \
- if (newton || i3 < nlocal) f[i3].w += thirdeng; \
- } \
- } \
- \
- if (vflag) { \
- ov0 += ev_pre * (delx1 * f1x + delx2 * f3x); \
- ov1 += ev_pre * (dely1 * f1y + dely2 * f3y); \
- ov2 += ev_pre * (delz1 * f1z + delz2 * f3z); \
- ov3 += ev_pre * (delx1 * f1y + delx2 * f3y); \
- ov4 += ev_pre * (delx1 * f1z + delx2 * f3z); \
- ov5 += ev_pre * (dely1 * f1z + dely2 * f3z); \
+ flt_t ev_pre; \
+ if (newton) ev_pre = (flt_t)1.0; \
+ else { \
+ ev_pre = (flt_t)0.0; \
+ if (i1 < nlocal) ev_pre += (flt_t)0.5; \
+ if (i2 < nlocal) ev_pre += (flt_t)0.5; \
+ } \
+ \
+ if (eflag) { \
+ obond += ev_pre * ebond; \
+ if (eatom) { \
+ flt_t halfeng = ebond * (flt_t)0.5; \
+ if (newton || i1 < nlocal) f[i1].w += halfeng; \
+ if (newton || i2 < nlocal) f[i2].w += halfeng; \
+ } \
+ } \
+ \
+ if (VFLAG && vflag) { \
+ ov0 += ev_pre * (delx * delx * fbond); \
+ ov1 += ev_pre * (dely * dely * fbond); \
+ ov2 += ev_pre * (delz * delz * fbond); \
+ ov3 += ev_pre * (delx * dely * fbond); \
+ ov4 += ev_pre * (delx * delz * fbond); \
+ ov5 += ev_pre * (dely * delz * fbond); \
} \
}
-#define IP_PRE_ev_tally_dihed(eflag, eatom, vflag, deng, i1, i2, i3, i4,\
- f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, \
- f4z, vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, \
- vb3x, vb3y, vb3z,oedihedral, force, \
- newton, nlocal, ov0, ov1, ov2, ov3, ov4, \
- ov5) \
+#define IP_PRE_ev_tally_angle(eflag, VFLAG, eatom, vflag, eangle, i1, \
+ i2, i3, f1x, f1y, f1z, f3x, f3y, f3z, \
+ delx1, dely1, delz1, delx2, dely2, delz2, \
+ oeangle, force, newton, nlocal, ov0, ov1, \
+ ov2, ov3, ov4, ov5) \
{ \
- flt_t ev_pre; \
- if (newton) ev_pre = (flt_t)1.0; \
- else { \
- ev_pre = (flt_t)0.0; \
- if (i1 < nlocal) ev_pre += (flt_t)0.25; \
- if (i2 < nlocal) ev_pre += (flt_t)0.25; \
- if (i3 < nlocal) ev_pre += (flt_t)0.25; \
- if (i4 < nlocal) ev_pre += (flt_t)0.25; \
- } \
- \
- if (eflag) { \
- oedihedral += ev_pre * deng; \
- if (eatom) { \
- flt_t qdeng = deng * (flt_t)0.25; \
- if (newton || i1 < nlocal) f[i1].w += qdeng; \
- if (newton || i2 < nlocal) f[i2].w += qdeng; \
- if (newton || i3 < nlocal) f[i3].w += qdeng; \
- if (newton || i4 < nlocal) f[i4].w += qdeng; \
- } \
- } \
- \
- if (vflag) { \
- ov0 += ev_pre * (vb1x*f1x + vb2x*f3x + (vb3x+vb2x)*f4x); \
- ov1 += ev_pre * (vb1y*f1y + vb2y*f3y + (vb3y+vb2y)*f4y); \
- ov2 += ev_pre * (vb1z*f1z + vb2z*f3z + (vb3z+vb2z)*f4z); \
- ov3 += ev_pre * (vb1x*f1y + vb2x*f3y + (vb3x+vb2x)*f4y); \
- ov4 += ev_pre * (vb1x*f1z + vb2x*f3z + (vb3x+vb2x)*f4z); \
- ov5 += ev_pre * (vb1y*f1z + vb2y*f3z + (vb3y+vb2y)*f4z); \
+ flt_t ev_pre; \
+ if (newton) ev_pre = (flt_t)1.0; \
+ else { \
+ ev_pre = (flt_t)0.0; \
+ if (i1 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
+ if (i2 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
+ if (i3 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
+ } \
+ \
+ if (eflag) { \
+ oeangle += ev_pre * eangle; \
+ if (eatom) { \
+ flt_t thirdeng = eangle * (flt_t)0.3333333333333333; \
+ if (newton || i1 < nlocal) f[i1].w += thirdeng; \
+ if (newton || i2 < nlocal) f[i2].w += thirdeng; \
+ if (newton || i3 < nlocal) f[i3].w += thirdeng; \
+ } \
+ } \
+ \
+ if (VFLAG && vflag) { \
+ ov0 += ev_pre * (delx1 * f1x + delx2 * f3x); \
+ ov1 += ev_pre * (dely1 * f1y + dely2 * f3y); \
+ ov2 += ev_pre * (delz1 * f1z + delz2 * f3z); \
+ ov3 += ev_pre * (delx1 * f1y + delx2 * f3y); \
+ ov4 += ev_pre * (delx1 * f1z + delx2 * f3z); \
+ ov5 += ev_pre * (dely1 * f1z + dely2 * f3z); \
} \
}
-#define IP_PRE_ev_tally_atom(evflag, eflag, vflag, f, fwtmp) \
-{ \
- if (evflag) { \
- if (eflag) { \
- f[i].w += fwtmp; \
- oevdwl += sevdwl; \
- } \
- if (vflag == 1) { \
- ov0 += sv0; \
- ov1 += sv1; \
- ov2 += sv2; \
- ov3 += sv3; \
- ov4 += sv4; \
- ov5 += sv5; \
- } \
- } \
+#define IP_PRE_ev_tally_dihed(eflag, VFLAG, eatom, vflag, deng, i1, i2, \
+ i3, i4, f1x, f1y, f1z, f3x, f3y, f3z, f4x,\
+ f4y, f4z, vb1x, vb1y, vb1z, vb2x, vb2y, \
+ vb2z, vb3x, vb3y, vb3z, oedihedral, force,\
+ newton, nlocal, ov0, ov1, ov2, ov3, ov4, \
+ ov5) \
+{ \
+ flt_t ev_pre; \
+ if (newton) ev_pre = (flt_t)1.0; \
+ else { \
+ ev_pre = (flt_t)0.0; \
+ if (i1 < nlocal) ev_pre += (flt_t)0.25; \
+ if (i2 < nlocal) ev_pre += (flt_t)0.25; \
+ if (i3 < nlocal) ev_pre += (flt_t)0.25; \
+ if (i4 < nlocal) ev_pre += (flt_t)0.25; \
+ } \
+ \
+ if (eflag) { \
+ oedihedral += ev_pre * deng; \
+ if (eatom) { \
+ flt_t qdeng = deng * (flt_t)0.25; \
+ if (newton || i1 < nlocal) f[i1].w += qdeng; \
+ if (newton || i2 < nlocal) f[i2].w += qdeng; \
+ if (newton || i3 < nlocal) f[i3].w += qdeng; \
+ if (newton || i4 < nlocal) f[i4].w += qdeng; \
+ } \
+ } \
+ \
+ if (VFLAG && vflag) { \
+ ov0 += ev_pre * (vb1x*f1x + vb2x*f3x + (vb3x+vb2x)*f4x); \
+ ov1 += ev_pre * (vb1y*f1y + vb2y*f3y + (vb3y+vb2y)*f4y); \
+ ov2 += ev_pre * (vb1z*f1z + vb2z*f3z + (vb3z+vb2z)*f4z); \
+ ov3 += ev_pre * (vb1x*f1y + vb2x*f3y + (vb3x+vb2x)*f4y); \
+ ov4 += ev_pre * (vb1x*f1z + vb2x*f3z + (vb3x+vb2x)*f4z); \
+ ov5 += ev_pre * (vb1y*f1z + vb2y*f3z + (vb3y+vb2y)*f4z); \
+ } \
}
-#define IP_PRE_ev_tally_atomq(evflag, eflag, vflag, f, fwtmp) \
-{ \
- if (evflag) { \
- if (eflag) { \
- f[i].w += fwtmp; \
- oevdwl += sevdwl; \
- oecoul += secoul; \
- } \
- if (vflag == 1) { \
- ov0 += sv0; \
- ov1 += sv1; \
- ov2 += sv2; \
- ov3 += sv3; \
- ov4 += sv4; \
- ov5 += sv5; \
- } \
- } \
+#define IP_PRE_ev_tally_atom(newton, eflag, vflag, f, fwtmp) \
+{ \
+ if (eflag) { \
+ f[i].w += fwtmp; \
+ oevdwl += sevdwl; \
+ } \
+ if (newton == 0 && vflag == 1) { \
+ ov0 += sv0; \
+ ov1 += sv1; \
+ ov2 += sv2; \
+ ov3 += sv3; \
+ ov4 += sv4; \
+ ov5 += sv5; \
+ } \
}
-#define IP_PRE_fdotr_acc_force(newton, evflag, eflag, vflag, eatom, \
- nall, nlocal, minlocal, nthreads, \
- f_start, f_stride, x, offload) \
-{ \
- int o_range; \
- if (newton) \
- o_range = nall; \
- else \
- o_range = nlocal; \
- if (offload == 0) o_range -= minlocal; \
- IP_PRE_omp_range_align(iifrom, iito, tid, o_range, nthreads, \
- sizeof(acc_t)); \
- \
- int t_off = f_stride; \
- if (eflag && eatom) { \
- for (int t = 1; t < nthreads; t++) { \
- _use_simd_pragma("vector nontemporal") \
- _use_simd_pragma("novector") \
- for (int n = iifrom; n < iito; n++) { \
- f_start[n].x += f_start[n + t_off].x; \
- f_start[n].y += f_start[n + t_off].y; \
- f_start[n].z += f_start[n + t_off].z; \
- f_start[n].w += f_start[n + t_off].w; \
- } \
- t_off += f_stride; \
- } \
- } else { \
- for (int t = 1; t < nthreads; t++) { \
- _use_simd_pragma("vector nontemporal") \
- _use_simd_pragma("novector") \
- for (int n = iifrom; n < iito; n++) { \
- f_start[n].x += f_start[n + t_off].x; \
- f_start[n].y += f_start[n + t_off].y; \
- f_start[n].z += f_start[n + t_off].z; \
- } \
- t_off += f_stride; \
- } \
- } \
- \
- if (evflag) { \
- if (vflag == 2) { \
- const ATOM_T * _noalias const xo = x + minlocal; \
- _use_simd_pragma("vector nontemporal") \
- _use_simd_pragma("novector") \
- for (int n = iifrom; n < iito; n++) { \
- ov0 += f_start[n].x * xo[n].x; \
- ov1 += f_start[n].y * xo[n].y; \
- ov2 += f_start[n].z * xo[n].z; \
- ov3 += f_start[n].y * xo[n].x; \
- ov4 += f_start[n].z * xo[n].x; \
- ov5 += f_start[n].z * xo[n].y; \
- } \
- } \
- } \
+#define IP_PRE_ev_tally_atomq(newton, eflag, vflag, f, fwtmp) \
+{ \
+ if (eflag) { \
+ f[i].w += fwtmp; \
+ oevdwl += sevdwl; \
+ oecoul += secoul; \
+ } \
+ if (newton == 0 && vflag == 1) { \
+ ov0 += sv0; \
+ ov1 += sv1; \
+ ov2 += sv2; \
+ ov3 += sv3; \
+ ov4 += sv4; \
+ ov5 += sv5; \
+ } \
}
}
diff --git a/src/USER-INTEL/intel_simd.h b/src/USER-INTEL/intel_simd.h
index ac13f1edfdebaa56a23cdf1c56039b726586992d..4616f628e73a969b3aee3ba2e036d91ffa5f97f6 100644
--- a/src/USER-INTEL/intel_simd.h
+++ b/src/USER-INTEL/intel_simd.h
@@ -42,25 +42,25 @@ namespace ip_simd {
struct SIMD_int {
__m512i v;
SIMD_int() {}
- SIMD_int(const __m512i in) : v(in) {}
+ SIMD_int(const __m512i in) : v(in) {}
operator __m512i() const { return v;}
};
struct SIMD_float {
__m512 v;
SIMD_float() {}
- SIMD_float(const __m512 in) : v(in) {}
+ SIMD_float(const __m512 in) : v(in) {}
operator __m512() const { return v;}
};
struct SIMD_double {
__m512d v;
SIMD_double() {}
- SIMD_double(const __m512d in) : v(in) {}
+ SIMD_double(const __m512d in) : v(in) {}
operator __m512d() const { return v;}
};
- template<class flt_t>
+ template<class flt_t>
class SIMD_type {
};
@@ -92,20 +92,20 @@ namespace ip_simd {
// ------- Set Operations
- inline SIMD_int SIMD_set(const int l0, const int l1, const int l2,
- const int l3, const int l4, const int l5,
- const int l6, const int l7, const int l8,
- const int l9, const int l10, const int l11,
- const int l12, const int l13, const int l14,
- const int l15) {
+ inline SIMD_int SIMD_set(const int l0, const int l1, const int l2,
+ const int l3, const int l4, const int l5,
+ const int l6, const int l7, const int l8,
+ const int l9, const int l10, const int l11,
+ const int l12, const int l13, const int l14,
+ const int l15) {
return _mm512_setr_epi32(l0,l1,l2,l3,l4,l5,l6,l7,
- l8,l9,l10,l11,l12,l13,l14,l15);
+ l8,l9,l10,l11,l12,l13,l14,l15);
}
inline SIMD_int SIMD_set(const int l) {
return _mm512_set1_epi32(l);
}
-
+
inline SIMD_float SIMD_set(const float l) {
return _mm512_set1_ps(l);
}
@@ -113,28 +113,28 @@ namespace ip_simd {
inline SIMD_double SIMD_set(const double l) {
return _mm512_set1_pd(l);
}
-
+
inline SIMD_int SIMD_zero_masked(const SIMD_mask &m, const SIMD_int &one) {
return _mm512_maskz_mov_epi32(m, one);
}
- inline SIMD_float SIMD_zero_masked(const SIMD_mask &m,
- const SIMD_float &one) {
+ inline SIMD_float SIMD_zero_masked(const SIMD_mask &m,
+ const SIMD_float &one) {
return _mm512_maskz_mov_ps(m, one);
}
- inline SIMD_double SIMD_zero_masked(const SIMD_mask &m,
- const SIMD_double &one) {
+ inline SIMD_double SIMD_zero_masked(const SIMD_mask &m,
+ const SIMD_double &one) {
return _mm512_maskz_mov_pd(m, one);
}
- inline SIMD_float SIMD_set(const SIMD_float &src, const SIMD_mask &m,
- const SIMD_float &one) {
+ inline SIMD_float SIMD_set(const SIMD_float &src, const SIMD_mask &m,
+ const SIMD_float &one) {
return _mm512_mask_mov_ps(src,m,one);
}
- inline SIMD_double SIMD_set(const SIMD_double &src, const SIMD_mask &m,
- const SIMD_double &one) {
+ inline SIMD_double SIMD_set(const SIMD_double &src, const SIMD_mask &m,
+ const SIMD_double &one) {
return _mm512_mask_mov_pd(src,m,one);
}
@@ -147,11 +147,11 @@ namespace ip_simd {
inline SIMD_float SIMD_load(const float *p) {
return _mm512_load_ps(p);
}
-
+
inline SIMD_double SIMD_load(const double *p) {
return _mm512_load_pd(p);
}
-
+
inline SIMD_int SIMD_loadz(const SIMD_mask &m, const int *p) {
return _mm512_maskz_load_epi32(m, p);
}
@@ -159,7 +159,7 @@ namespace ip_simd {
inline SIMD_float SIMD_loadz(const SIMD_mask &m, const float *p) {
return _mm512_maskz_load_ps(m, p);
}
-
+
inline SIMD_double SIMD_loadz(const SIMD_mask &m, const double *p) {
return _mm512_maskz_load_pd(m, p);
}
@@ -168,7 +168,7 @@ namespace ip_simd {
return _mm512_i32gather_epi32(i, p, _MM_SCALE_4);
}
- inline SIMD_float SIMD_gather(const float *p, const SIMD_int &i) {
+ inline SIMD_float SIMD_gather(const float *p, const SIMD_int &i) {
return _mm512_i32gather_ps(i, p, _MM_SCALE_4);
}
@@ -177,56 +177,56 @@ namespace ip_simd {
}
inline SIMD_int SIMD_gather(const SIMD_mask &m, const int *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
return _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, p,
- _MM_SCALE_4);
+ _MM_SCALE_4);
}
inline SIMD_float SIMD_gather(const SIMD_mask &m, const float *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
return _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, p,
- _MM_SCALE_4);
+ _MM_SCALE_4);
}
inline SIMD_double SIMD_gather(const SIMD_mask &m, const double *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
return _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, p,
- _MM_SCALE_8);
+ _MM_SCALE_8);
}
template <typename T>
inline SIMD_int SIMD_gatherz_offset(const SIMD_mask &m, const int *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
}
template <>
inline SIMD_int SIMD_gatherz_offset<float>(const SIMD_mask &m, const int *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
return _mm512_mask_i32gather_epi32( _mm512_set1_epi32(0), m, i, p,
- _MM_SCALE_4);
+ _MM_SCALE_4);
}
template <>
inline SIMD_int SIMD_gatherz_offset<double>(const SIMD_mask &m, const int *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
return _mm512_mask_i32gather_epi32( _mm512_set1_epi32(0), m, i, p,
- _MM_SCALE_8);
+ _MM_SCALE_8);
}
inline SIMD_float SIMD_gatherz(const SIMD_mask &m, const float *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
return _mm512_mask_i32gather_ps( _mm512_set1_ps((float)0), m, i, p,
- _MM_SCALE_4);
+ _MM_SCALE_4);
}
inline SIMD_double SIMD_gatherz(const SIMD_mask &m, const double *p,
- const SIMD_int &i) {
+ const SIMD_int &i) {
return _mm512_mask_i32logather_pd( _mm512_set1_pd(0.0), m, i, p,
- _MM_SCALE_8);
+ _MM_SCALE_8);
}
// ------- Store Operations
-
+
inline void SIMD_store(int *p, const SIMD_int &one) {
return _mm512_store_epi32(p,one);
}
@@ -240,17 +240,17 @@ namespace ip_simd {
}
inline void SIMD_scatter(const SIMD_mask &m, int *p,
- const SIMD_int &i, const SIMD_int &vec) {
+ const SIMD_int &i, const SIMD_int &vec) {
_mm512_mask_i32scatter_epi32(p, m, i, vec, _MM_SCALE_4);
}
inline void SIMD_scatter(const SIMD_mask &m, float *p,
- const SIMD_int &i, const SIMD_float &vec) {
+ const SIMD_int &i, const SIMD_float &vec) {
_mm512_mask_i32scatter_ps(p, m, i, vec, _MM_SCALE_4);
}
inline void SIMD_scatter(const SIMD_mask &m, double *p,
- const SIMD_int &i, const SIMD_double &vec) {
+ const SIMD_int &i, const SIMD_double &vec) {
_mm512_mask_i32loscatter_pd(p, m, i, vec, _MM_SCALE_8);
}
@@ -263,76 +263,76 @@ namespace ip_simd {
inline SIMD_float operator+(const SIMD_float &one, const SIMD_float &two) {
return _mm512_add_ps(one,two);
}
-
+
inline SIMD_double operator+(const SIMD_double &one, const SIMD_double &two) {
return _mm512_add_pd(one,two);
}
-
+
inline SIMD_int operator+(const SIMD_int &one, const int two) {
return _mm512_add_epi32(one,SIMD_set(two));
}
-
+
inline SIMD_float operator+(const SIMD_float &one, const float two) {
return _mm512_add_ps(one,SIMD_set(two));
}
-
+
inline SIMD_double operator+(const SIMD_double &one, const double two) {
return _mm512_add_pd(one,SIMD_set(two));
}
inline SIMD_int SIMD_add(const SIMD_mask &m,
- const SIMD_int &one, const int two) {
+ const SIMD_int &one, const int two) {
return _mm512_mask_add_epi32(one,m,one,SIMD_set(two));
}
inline SIMD_float SIMD_add(const SIMD_mask &m,
- const SIMD_float &one, const float two) {
+ const SIMD_float &one, const float two) {
return _mm512_mask_add_ps(one,m,one,SIMD_set(two));
}
inline SIMD_double SIMD_add(const SIMD_mask &m,
- const SIMD_double &one, const double two) {
+ const SIMD_double &one, const double two) {
return _mm512_mask_add_pd(one,m,one,SIMD_set(two));
}
inline SIMD_int SIMD_add(const SIMD_int &s, const SIMD_mask &m,
- const SIMD_int &one, const SIMD_int &two) {
+ const SIMD_int &one, const SIMD_int &two) {
return _mm512_mask_add_epi32(s,m,one,two);
}
inline SIMD_float SIMD_add(const SIMD_float &s, const SIMD_mask &m,
- const SIMD_float &one, const SIMD_float &two) {
+ const SIMD_float &one, const SIMD_float &two) {
return _mm512_mask_add_ps(s,m,one,two);
}
inline SIMD_double SIMD_add(const SIMD_double &s, const SIMD_mask &m,
- const SIMD_double &one, const SIMD_double &two) {
+ const SIMD_double &one, const SIMD_double &two) {
return _mm512_mask_add_pd(s,m,one,two);
}
inline SIMD_int SIMD_sub(const SIMD_int &s, const SIMD_mask &m,
- const SIMD_int &one, const SIMD_int &two) {
+ const SIMD_int &one, const SIMD_int &two) {
return _mm512_mask_sub_epi32(s,m,one,two);
}
inline SIMD_float SIMD_sub(const SIMD_float &s, const SIMD_mask &m,
- const SIMD_float &one, const SIMD_float &two) {
+ const SIMD_float &one, const SIMD_float &two) {
return _mm512_mask_sub_ps(s,m,one,two);
}
inline SIMD_double SIMD_sub(const SIMD_double &s, const SIMD_mask &m,
- const SIMD_double &one, const SIMD_double &two) {
+ const SIMD_double &one, const SIMD_double &two) {
return _mm512_mask_sub_pd(s,m,one,two);
}
inline SIMD_int operator-(const SIMD_int &one) {
return _mm512_sub_epi32(SIMD_set((int)0),one);
}
-
+
inline SIMD_float operator-(const SIMD_float &one) {
return _mm512_sub_ps(SIMD_set((float)0),one);
}
-
+
inline SIMD_double operator-(const SIMD_double &one) {
return _mm512_sub_pd(SIMD_set((double)0),one);
}
@@ -340,80 +340,80 @@ namespace ip_simd {
inline SIMD_int operator-(const SIMD_int &one, const SIMD_int &two) {
return _mm512_sub_epi32(one,two);
}
-
+
inline SIMD_float operator-(const SIMD_float &one, const SIMD_float &two) {
return _mm512_sub_ps(one,two);
}
-
+
inline SIMD_double operator-(const SIMD_double &one, const SIMD_double &two) {
return _mm512_sub_pd(one,two);
}
-
+
inline SIMD_int operator-(const SIMD_int &one, const int two) {
return _mm512_sub_epi32(one,SIMD_set(two));
}
-
+
inline SIMD_float operator-(const SIMD_float &one, const float two) {
return _mm512_sub_ps(one,SIMD_set(two));
}
-
+
inline SIMD_double operator-(const SIMD_double &one, const double two) {
return _mm512_sub_pd(one,SIMD_set(two));
}
-
+
inline SIMD_int operator*(const SIMD_int &one, const SIMD_int &two) {
return _mm512_mullo_epi32(one,two);
}
-
+
inline SIMD_float operator*(const SIMD_float &one, const SIMD_float &two) {
return _mm512_mul_ps(one,two);
}
-
+
inline SIMD_double operator*(const SIMD_double &one, const SIMD_double &two) {
return _mm512_mul_pd(one,two);
}
-
+
inline SIMD_int operator*(const SIMD_int &one, const int two) {
return _mm512_mullo_epi32(one,SIMD_set(two));
}
-
+
inline SIMD_float operator*(const SIMD_float &one, const float two) {
return _mm512_mul_ps(one,SIMD_set(two));
}
-
+
inline SIMD_double operator*(const SIMD_double &one, const double two) {
return _mm512_mul_pd(one,SIMD_set(two));
}
-
+
inline SIMD_float operator/(const SIMD_float &one, const SIMD_float &two) {
return _mm512_div_ps(one,two);
}
-
+
inline SIMD_double operator/(const SIMD_double &one, const SIMD_double &two) {
return _mm512_div_pd(one,two);
}
-
+
inline SIMD_float SIMD_fma(const SIMD_float &one, const SIMD_float &two,
- const SIMD_float &three) {
+ const SIMD_float &three) {
return _mm512_fmadd_ps(one,two,three);
}
inline SIMD_double SIMD_fma(const SIMD_double &one, const SIMD_double &two,
- const SIMD_double &three) {
+ const SIMD_double &three) {
return _mm512_fmadd_pd(one,two,three);
}
inline SIMD_float SIMD_fms(const SIMD_float &one, const SIMD_float &two,
- const SIMD_float &three) {
+ const SIMD_float &three) {
return _mm512_fmsub_ps(one,two,three);
}
inline SIMD_double SIMD_fms(const SIMD_double &one, const SIMD_double &two,
- const SIMD_double &three) {
+ const SIMD_double &three) {
return _mm512_fmsub_pd(one,two,three);
}
-
- // ------- SVML operations
+
+ // ------- SVML operations
inline SIMD_float SIMD_rcp(const SIMD_float &one) {
#ifdef __AVX512ER__
@@ -489,33 +489,33 @@ namespace ip_simd {
// ------- Comparison operations
- inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_int &one,
- const SIMD_int &two) {
+ inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_int &one,
+ const SIMD_int &two) {
return _mm512_mask_cmplt_epi32_mask(m, one, two);
}
- inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_float &one,
- const SIMD_float &two) {
+ inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_float &one,
+ const SIMD_float &two) {
return _mm512_mask_cmplt_ps_mask(m, one, two);
}
- inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_double &one,
- const SIMD_double &two) {
+ inline SIMD_mask SIMD_lt(SIMD_mask m, const SIMD_double &one,
+ const SIMD_double &two) {
return _mm512_mask_cmplt_pd_mask(m, one, two);
}
- inline SIMD_mask SIMD_lt(SIMD_mask m, const int one,
- const SIMD_int &two) {
+ inline SIMD_mask SIMD_lt(SIMD_mask m, const int one,
+ const SIMD_int &two) {
return _mm512_mask_cmplt_epi32_mask(m, SIMD_set(one), two);
}
- inline SIMD_mask SIMD_lt(SIMD_mask m, const float one,
- const SIMD_float &two) {
+ inline SIMD_mask SIMD_lt(SIMD_mask m, const float one,
+ const SIMD_float &two) {
return _mm512_mask_cmplt_ps_mask(m, SIMD_set(one), two);
}
- inline SIMD_mask SIMD_lt(SIMD_mask m, const double one,
- const SIMD_double &two) {
+ inline SIMD_mask SIMD_lt(SIMD_mask m, const double one,
+ const SIMD_double &two) {
return _mm512_mask_cmplt_pd_mask(m, SIMD_set(one), two);
}
@@ -629,112 +629,112 @@ namespace ip_simd {
// i indices should be positive
inline void SIMD_conflict_pi_reduce1(const SIMD_mask &m, const SIMD_int &i,
- SIMD_float &v1) {
+ SIMD_float &v1) {
SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
if (todo_mask) {
SIMD_int lz = _mm512_lzcnt_epi32(cd);
SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
- _mm512_lzcnt_epi32(cd));
-
+ _mm512_lzcnt_epi32(cd));
+
while(todo_mask) {
- SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
- SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
- todo_bcast);
- SIMD_float am_perm;
- am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
- now_mask, lid, v1);
- v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
- todo_mask = _mm512_kxor(todo_mask, now_mask);
+ SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+ SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+ todo_bcast);
+ SIMD_float am_perm;
+ am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+ now_mask, lid, v1);
+ v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
+ todo_mask = _mm512_kxor(todo_mask, now_mask);
}
}
}
// i indices should be positive
inline void SIMD_conflict_pi_reduce1(const SIMD_mask &m, const SIMD_int &i,
- SIMD_double &v1) {
+ SIMD_double &v1) {
SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
if (todo_mask) {
SIMD_int lz = _mm512_lzcnt_epi32(cd);
SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
- _mm512_lzcnt_epi32(cd));
+ _mm512_lzcnt_epi32(cd));
lid = _mm512_cvtepi32_epi64(_mm512_castsi512_si256(lid));
-
+
while(todo_mask) {
- SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
- SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
- todo_bcast);
- SIMD_double am_perm;
- am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
- now_mask, lid, v1);
- v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
- todo_mask = _mm512_kxor(todo_mask, now_mask);
+ SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+ SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+ todo_bcast);
+ SIMD_double am_perm;
+ am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+ now_mask, lid, v1);
+ v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
+ todo_mask = _mm512_kxor(todo_mask, now_mask);
}
}
}
// i indices should be positive
inline void SIMD_conflict_pi_reduce3(const SIMD_mask &m, const SIMD_int &i,
- SIMD_float &v1, SIMD_float &v2,
- SIMD_float &v3) {
+ SIMD_float &v1, SIMD_float &v2,
+ SIMD_float &v3) {
SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
if (todo_mask) {
SIMD_int lz = _mm512_lzcnt_epi32(cd);
SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
- _mm512_lzcnt_epi32(cd));
-
+ _mm512_lzcnt_epi32(cd));
+
while(todo_mask) {
- SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
- SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
- todo_bcast);
- SIMD_float am_perm;
- am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
- now_mask, lid, v1);
- v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
- am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
- now_mask, lid, v2);
- v2 = _mm512_mask_add_ps(v2, now_mask, v2, am_perm);
- am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
- now_mask, lid, v3);
- v3 = _mm512_mask_add_ps(v3, now_mask, v3, am_perm);
- todo_mask = _mm512_kxor(todo_mask, now_mask);
+ SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+ SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+ todo_bcast);
+ SIMD_float am_perm;
+ am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+ now_mask, lid, v1);
+ v1 = _mm512_mask_add_ps(v1, now_mask, v1, am_perm);
+ am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+ now_mask, lid, v2);
+ v2 = _mm512_mask_add_ps(v2, now_mask, v2, am_perm);
+ am_perm = _mm512_mask_permutexvar_ps(_mm512_undefined_ps(),
+ now_mask, lid, v3);
+ v3 = _mm512_mask_add_ps(v3, now_mask, v3, am_perm);
+ todo_mask = _mm512_kxor(todo_mask, now_mask);
}
}
}
// i indices should be positive
inline void SIMD_conflict_pi_reduce3(const SIMD_mask &m, const SIMD_int &i,
- SIMD_double &v1, SIMD_double &v2,
- SIMD_double &v3) {
+ SIMD_double &v1, SIMD_double &v2,
+ SIMD_double &v3) {
SIMD_int jc = _mm512_mask_mov_epi32(_mm512_set1_epi32(-1), m, i);
SIMD_int cd = _mm512_maskz_conflict_epi32(m, jc);
SIMD_mask todo_mask = _mm512_test_epi32_mask(cd, _mm512_set1_epi32(-1));
if (todo_mask) {
SIMD_int lz = _mm512_lzcnt_epi32(cd);
SIMD_int lid = _mm512_sub_epi32(_mm512_set1_epi32(31),
- _mm512_lzcnt_epi32(cd));
+ _mm512_lzcnt_epi32(cd));
lid = _mm512_cvtepi32_epi64(_mm512_castsi512_si256(lid));
-
+
while(todo_mask) {
- SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
- SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
- todo_bcast);
- SIMD_double am_perm;
- am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
- now_mask, lid, v1);
- v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
- am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
- now_mask, lid, v2);
- v2 = _mm512_mask_add_pd(v2, now_mask, v2, am_perm);
- am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
- now_mask, lid, v3);
- v3 = _mm512_mask_add_pd(v3, now_mask, v3, am_perm);
- todo_mask = _mm512_kxor(todo_mask, now_mask);
+ SIMD_int todo_bcast = _mm512_broadcastmw_epi32(todo_mask);
+ SIMD_mask now_mask = _mm512_mask_testn_epi32_mask(todo_mask, cd,
+ todo_bcast);
+ SIMD_double am_perm;
+ am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+ now_mask, lid, v1);
+ v1 = _mm512_mask_add_pd(v1, now_mask, v1, am_perm);
+ am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+ now_mask, lid, v2);
+ v2 = _mm512_mask_add_pd(v2, now_mask, v2, am_perm);
+ am_perm = _mm512_mask_permutexvar_pd(_mm512_undefined_pd(),
+ now_mask, lid, v3);
+ v3 = _mm512_mask_add_pd(v3, now_mask, v3, am_perm);
+ todo_mask = _mm512_kxor(todo_mask, now_mask);
}
}
}
@@ -744,7 +744,7 @@ namespace ip_simd {
inline SIMD_int operator&(const SIMD_int &one, const SIMD_int &two) {
return _mm512_and_epi32(one,two);
}
-
+
inline SIMD_int operator>>(const SIMD_int &one, const SIMD_int &two) {
return _mm512_srlv_epi32(one,two);
}
@@ -752,21 +752,21 @@ namespace ip_simd {
inline SIMD_int operator<<(const SIMD_int &one, const unsigned two) {
return _mm512_slli_epi32(one,two);
}
-
+
// -------- I/O operations
inline void SIMD_print(const __m512i &vec) {
- for (int i = 0; i < 16; i++)
+ for (int i = 0; i < 16; i++)
printf("%d ",(*((int*)&(vec) + (i))));
}
inline void SIMD_print(const __m512 &vec) {
- for (int i = 0; i < 16; i++)
+ for (int i = 0; i < 16; i++)
printf("%f ",(*((float*)&(vec) + (i))));
}
inline void SIMD_print(const __m512d &vec) {
- for (int i = 0; i < 8; i++)
+ for (int i = 0; i < 8; i++)
printf("%f ",(*((double*)&(vec) + (i))));
}
@@ -801,280 +801,280 @@ namespace ip_simd {
// ---------- LAMMPS operations
#ifndef SW_GATHER_TEST
inline void SIMD_atom_gather(const SIMD_mask &m, const float *atom,
- const SIMD_int &i, SIMD_float &x, SIMD_float &y,
- SIMD_float &z) {
- x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom,
- _MM_SCALE_1);
+ const SIMD_int &i, SIMD_float &x, SIMD_float &y,
+ SIMD_float &z) {
+ x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom,
+ _MM_SCALE_1);
y = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+1,
- _MM_SCALE_1);
+ _MM_SCALE_1);
z = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+2,
- _MM_SCALE_1);
+ _MM_SCALE_1);
}
inline void SIMD_atom_gather(const SIMD_mask &m, const float *atom,
- const SIMD_int &i, SIMD_float &x, SIMD_float &y,
- SIMD_float &z, SIMD_int &type) {
- x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom,
- _MM_SCALE_1);
+ const SIMD_int &i, SIMD_float &x, SIMD_float &y,
+ SIMD_float &z, SIMD_int &type) {
+ x = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom,
+ _MM_SCALE_1);
y = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+1,
- _MM_SCALE_1);
+ _MM_SCALE_1);
z = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, atom+2,
- _MM_SCALE_1);
+ _MM_SCALE_1);
type = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, atom+3,
- _MM_SCALE_1);
+ _MM_SCALE_1);
}
#endif
inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom,
- const SIMD_int &i, SIMD_double &x,
- SIMD_double &y, SIMD_double &z) {
- x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom,
- _MM_SCALE_2);
+ const SIMD_int &i, SIMD_double &x,
+ SIMD_double &y, SIMD_double &z) {
+ x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom,
+ _MM_SCALE_2);
y = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+1,
- _MM_SCALE_2);
+ _MM_SCALE_2);
z = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+2,
- _MM_SCALE_2);
+ _MM_SCALE_2);
}
inline void SIMD_atom_gather(const SIMD_mask &m, const double *atom,
- const SIMD_int &i, SIMD_double &x,
- SIMD_double &y, SIMD_double &z, SIMD_int &type) {
- x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom,
- _MM_SCALE_2);
+ const SIMD_int &i, SIMD_double &x,
+ SIMD_double &y, SIMD_double &z, SIMD_int &type) {
+ x = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom,
+ _MM_SCALE_2);
y = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+1,
- _MM_SCALE_2);
+ _MM_SCALE_2);
z = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, atom+2,
- _MM_SCALE_2);
+ _MM_SCALE_2);
type = _mm512_mask_i32gather_epi32(_mm512_undefined_epi32(), m, i, atom+3,
- _MM_SCALE_2);
+ _MM_SCALE_2);
}
- inline SIMD_float SIMD_ev_add(const SIMD_float &one,
- const SIMD_float &two) {
+ inline SIMD_float SIMD_ev_add(const SIMD_float &one,
+ const SIMD_float &two) {
return _mm512_add_ps(one,two);
}
- inline SIMD_double SIMD_ev_add(const SIMD_double &one,
- const SIMD_double &two) {
+ inline SIMD_double SIMD_ev_add(const SIMD_double &one,
+ const SIMD_double &two) {
return _mm512_add_pd(one,two);
}
- inline SIMD_double SIMD_ev_add(const SIMD_double &one,
- const SIMD_float &two) {
+ inline SIMD_double SIMD_ev_add(const SIMD_double &one,
+ const SIMD_float &two) {
SIMD_double twod = _mm512_cvtps_pd(_mm512_castps512_ps256(two));
SIMD_double ans = _mm512_add_pd(one,twod);
twod = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(two,two,238)));
+ _mm512_shuffle_f32x4(two,two,238)));
return _mm512_add_pd(ans,twod);
}
- inline void SIMD_jeng_update(const SIMD_mask &rmask, float *force,
- const SIMD_int &joffset, SIMD_float &eng) {
+ inline void SIMD_jeng_update(const SIMD_mask &rmask, float *force,
+ const SIMD_int &joffset, SIMD_float &eng) {
SIMD_float jeng;
SIMD_conflict_pi_reduce1(rmask, joffset, eng);
- jeng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), rmask, joffset,
- force, _MM_SCALE_1);
+ jeng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), rmask, joffset,
+ force, _MM_SCALE_1);
jeng = jeng + eng;
_mm512_mask_i32scatter_ps(force, rmask, joffset, jeng, _MM_SCALE_1);
}
- inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force,
- const SIMD_int &joffset, SIMD_double &eng) {
+ inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force,
+ const SIMD_int &joffset, SIMD_double &eng) {
SIMD_double jeng;
SIMD_conflict_pi_reduce1(rmask, joffset, eng);
- jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
- force, _MM_SCALE_2);
+ jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+ force, _MM_SCALE_2);
jeng = jeng + eng;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2);
}
- inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force,
- const SIMD_int &joffset, SIMD_float &eng) {
+ inline void SIMD_jeng_update(const SIMD_mask &rmask, double *force,
+ const SIMD_int &joffset, SIMD_float &eng) {
SIMD_double engd, jeng;
engd = _mm512_cvtps_pd(_mm512_castps512_ps256(eng));
SIMD_conflict_pi_reduce1(rmask, joffset, engd);
- jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
- force, _MM_SCALE_2);
+ jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+ force, _MM_SCALE_2);
jeng = jeng + engd;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2);
SIMD_mask rmask2 = rmask >> 8;
engd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(eng,eng,238)));
+ _mm512_shuffle_f32x4(eng,eng,238)));
SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
SIMD_conflict_pi_reduce1(rmask2, joffset2, engd);
- jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
- force, _MM_SCALE_2);
+ jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+ force, _MM_SCALE_2);
jeng = jeng + engd;
_mm512_mask_i32loscatter_pd(force, rmask2, joffset2, jeng, _MM_SCALE_2);
}
- inline void SIMD_jeng_update_hi(const SIMD_mask &mask, float *force,
- const SIMD_int &joffset1, SIMD_float &eng) {
+ inline void SIMD_jeng_update_hi(const SIMD_mask &mask, float *force,
+ const SIMD_int &joffset1, SIMD_float &eng) {
}
- inline void SIMD_jeng_update_hi(const SIMD_mask &mask, double *force,
- const SIMD_int &joffset1, SIMD_double &eng) {
+ inline void SIMD_jeng_update_hi(const SIMD_mask &mask, double *force,
+ const SIMD_int &joffset1, SIMD_double &eng) {
SIMD_mask rmask = mask >> 8;
SIMD_int joffset = _mm512_shuffle_i32x4(joffset1, joffset1, 238);
SIMD_double jeng;
SIMD_conflict_pi_reduce1(rmask, joffset, eng);
- jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
- force, _MM_SCALE_2);
+ jeng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+ force, _MM_SCALE_2);
jeng = jeng + eng;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jeng, _MM_SCALE_2);
}
inline void SIMD_safe_jforce(const SIMD_mask &m, float *force,
- const SIMD_int &i, SIMD_float &fx,
- SIMD_float &fy, SIMD_float &fz) {
+ const SIMD_int &i, SIMD_float &fx,
+ SIMD_float &fy, SIMD_float &fz) {
SIMD_conflict_pi_reduce3(m, i, fx, fy, fz);
SIMD_float jfrc;
- jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
- _MM_SCALE_1);
+ jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
+ _MM_SCALE_1);
jfrc = jfrc + fx;
_mm512_mask_i32scatter_ps(force, m, i, jfrc, _MM_SCALE_1);
- jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
- _MM_SCALE_1);
+ jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
+ _MM_SCALE_1);
jfrc = jfrc + fy;
_mm512_mask_i32scatter_ps(force+1, m, i, jfrc, _MM_SCALE_1);
jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 2,
- _MM_SCALE_1);
+ _MM_SCALE_1);
jfrc = jfrc + fz;
_mm512_mask_i32scatter_ps(force+2, m, i, jfrc, _MM_SCALE_1);
}
inline void SIMD_safe_jforce(const SIMD_mask &m, double *force,
- const SIMD_int &i, SIMD_double &fx,
- SIMD_double &fy, SIMD_double &fz) {
+ const SIMD_int &i, SIMD_double &fx,
+ SIMD_double &fy, SIMD_double &fz) {
SIMD_conflict_pi_reduce3(m, i, fx, fy, fz);
SIMD_double jfrc;
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
- _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
+ _MM_SCALE_2);
jfrc = jfrc + fx;
_mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
- _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
+ _MM_SCALE_2);
jfrc = jfrc + fy;
_mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2);
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2,
- _MM_SCALE_2);
+ _MM_SCALE_2);
jfrc = jfrc + fz;
_mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2);
}
- inline void SIMD_safe_jforce(const SIMD_mask &rmask, double *force,
- const SIMD_int &joffset, SIMD_float &amx,
- SIMD_float &amy, SIMD_float &amz) {
+ inline void SIMD_safe_jforce(const SIMD_mask &rmask, double *force,
+ const SIMD_int &joffset, SIMD_float &amx,
+ SIMD_float &amy, SIMD_float &amz) {
SIMD_double amxd, amyd, amzd;
amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(amx));
amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(amy));
amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(amz));
SIMD_conflict_pi_reduce3(rmask, joffset, amxd, amyd, amzd);
SIMD_double jfrc;
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
- force, _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+ force, _MM_SCALE_2);
jfrc = jfrc + amxd;
_mm512_mask_i32loscatter_pd(force, rmask, joffset, jfrc, _MM_SCALE_2);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
- force + 1, _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+ force + 1, _MM_SCALE_2);
jfrc = jfrc + amyd;
_mm512_mask_i32loscatter_pd(force+1, rmask, joffset, jfrc, _MM_SCALE_2);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
- force + 2, _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask, joffset,
+ force + 2, _MM_SCALE_2);
jfrc = jfrc + amzd;
_mm512_mask_i32loscatter_pd(force+2, rmask, joffset, jfrc, _MM_SCALE_2);
SIMD_mask rmask2 = rmask >> 8;
amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(amx,amx,238)));
+ _mm512_shuffle_f32x4(amx,amx,238)));
amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(
_mm512_shuffle_f32x4(amy,amy,238)));
amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(
_mm512_shuffle_f32x4(amz,amz,238)));
SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
SIMD_conflict_pi_reduce3(rmask2, joffset2, amxd, amyd, amzd);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
- force, _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+ force, _MM_SCALE_2);
jfrc = jfrc + amxd;
_mm512_mask_i32loscatter_pd(force, rmask2, joffset2, jfrc, _MM_SCALE_2);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
- force + 1, _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+ force + 1, _MM_SCALE_2);
jfrc = jfrc + amyd;
_mm512_mask_i32loscatter_pd(force+1, rmask2, joffset2, jfrc, _MM_SCALE_2);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
- force + 2, _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), rmask2, joffset2,
+ force + 2, _MM_SCALE_2);
jfrc = jfrc + amzd;
_mm512_mask_i32loscatter_pd(force+2, rmask2, joffset2, jfrc, _MM_SCALE_2);
}
inline void SIMD_jforce_update(const SIMD_mask &m, float *force,
- const SIMD_int &i, const SIMD_float &fx,
- const SIMD_float &fy, const SIMD_float &fz) {
+ const SIMD_int &i, const SIMD_float &fx,
+ const SIMD_float &fy, const SIMD_float &fz) {
SIMD_float jfrc;
- jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
- _MM_SCALE_1);
+ jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
+ _MM_SCALE_1);
jfrc = jfrc - fx;
_mm512_mask_i32scatter_ps(force, m, i, jfrc, _MM_SCALE_1);
- jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
- _MM_SCALE_1);
+ jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
+ _MM_SCALE_1);
jfrc = jfrc - fy;
_mm512_mask_i32scatter_ps(force+1, m, i, jfrc, _MM_SCALE_1);
jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 2,
- _MM_SCALE_1);
+ _MM_SCALE_1);
jfrc = jfrc - fz;
_mm512_mask_i32scatter_ps(force+2, m, i, jfrc, _MM_SCALE_1);
}
template <class ft>
inline void SIMD_scalar_update(const int jj, const int* ejnum, ft *force,
- const int* i, const double *fx,
- const double *fy, const double *fz,
- const double *fx2, const double *fy2,
- const double *fz2) {
+ const int* i, const double *fx,
+ const double *fy, const double *fz,
+ const double *fx2, const double *fy2,
+ const double *fz2) {
#pragma novector
for (int k=0; k<8; k++) {
if (jj < ejnum[k]) {
- const int j = i[k];
- force[j].x -= fx[k];
- force[j].y -= fy[k];
- force[j].z -= fz[k];
+ const int j = i[k];
+ force[j].x -= fx[k];
+ force[j].y -= fy[k];
+ force[j].z -= fz[k];
}
}
-
+
#pragma novector
for (int k=8; k<16; k++) {
if (jj < ejnum[k]) {
- const int j = i[k];
- force[j].x -= fx2[k-8];
- force[j].y -= fy2[k-8];
- force[j].z -= fz2[k-8];
+ const int j = i[k];
+ force[j].x -= fx2[k-8];
+ force[j].y -= fy2[k-8];
+ force[j].z -= fz2[k-8];
}
}
}
inline void SIMD_jforce_update(const SIMD_mask &m, double *force,
- const SIMD_int &i, const SIMD_double &fx,
- const SIMD_double &fy, const SIMD_double &fz) {
+ const SIMD_int &i, const SIMD_double &fx,
+ const SIMD_double &fy, const SIMD_double &fz) {
SIMD_double jfrc;
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
- _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
+ _MM_SCALE_2);
jfrc = jfrc - fx;
_mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
- _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
+ _MM_SCALE_2);
jfrc = jfrc - fy;
_mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2);
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2,
- _MM_SCALE_2);
+ _MM_SCALE_2);
jfrc = jfrc - fz;
_mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2);
}
- inline void SIMD_jforce_update(const SIMD_mask &rmask,
+ inline void SIMD_jforce_update(const SIMD_mask &rmask,
double *force, const SIMD_int &joffset, SIMD_float &amx,
- SIMD_float &amy, SIMD_float &amz) {
+ SIMD_float &amy, SIMD_float &amz) {
SIMD_double amxd, amyd, amzd;
amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(amx));
amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(amy));
@@ -1084,7 +1084,7 @@ namespace ip_simd {
SIMD_mask rmask2 = rmask >> 8;
amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(amx,amx,238)));
+ _mm512_shuffle_f32x4(amx,amx,238)));
amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(
_mm512_shuffle_f32x4(amy,amy,238)));
amzd = _mm512_cvtps_pd(_mm512_castps512_ps256(
@@ -1095,8 +1095,8 @@ namespace ip_simd {
}
inline void SIMD_cache3(float *pr, const int offset,
- const SIMD_float &fx,
- const SIMD_float &fy, const SIMD_float &fz) {
+ const SIMD_float &fx,
+ const SIMD_float &fy, const SIMD_float &fz) {
float *p = pr;
SIMD_float t;
t = SIMD_load(p);
@@ -1113,8 +1113,8 @@ namespace ip_simd {
}
inline void SIMD_cache3(double *pr, const int offset,
- const SIMD_double &fx,
- const SIMD_double &fy, const SIMD_double &fz) {
+ const SIMD_double &fx,
+ const SIMD_double &fy, const SIMD_double &fz) {
double *p = pr;
SIMD_double t;
t = SIMD_load(p);
@@ -1131,8 +1131,8 @@ namespace ip_simd {
}
inline void SIMD_cache3(double *pr, const int foffset,
- const SIMD_float &fx,
- const SIMD_float &fy, const SIMD_float &fz) {
+ const SIMD_float &fx,
+ const SIMD_float &fy, const SIMD_float &fz) {
const int offset = foffset >> 1;
double *p = pr;
SIMD_double t, fd;
@@ -1142,7 +1142,7 @@ namespace ip_simd {
t = t + fd;
SIMD_store(p,t);
fd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fx,fx,238)));
+ _mm512_shuffle_f32x4(fx,fx,238)));
p = p + offset;
t = SIMD_load(p);
t = t + fd;
@@ -1154,7 +1154,7 @@ namespace ip_simd {
t = t + fd;
SIMD_store(p,t);
fd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fy,fy,238)));
+ _mm512_shuffle_f32x4(fy,fy,238)));
p = p + offset;
t = SIMD_load(p);
t = t + fd;
@@ -1166,7 +1166,7 @@ namespace ip_simd {
t = t + fd;
SIMD_store(p,t);
fd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fz,fz,238)));
+ _mm512_shuffle_f32x4(fz,fz,238)));
p = p + offset;
t = SIMD_load(p);
t = t + fd;
@@ -1174,15 +1174,15 @@ namespace ip_simd {
}
inline void SIMD_cache3(float *pr, const int offset,
- const SIMD_float &fx, const SIMD_float &fy,
- const SIMD_float &fz, const SIMD_float &fx2,
- const SIMD_float &fy2, const SIMD_float &fz2) {
+ const SIMD_float &fx, const SIMD_float &fy,
+ const SIMD_float &fz, const SIMD_float &fx2,
+ const SIMD_float &fy2, const SIMD_float &fz2) {
}
inline void SIMD_cache3(double *pr, const int foffset,
- const SIMD_double &fx, const SIMD_double &fy,
- const SIMD_double &fz, const SIMD_double &fx2,
- const SIMD_double &fy2, const SIMD_double &fz2) {
+ const SIMD_double &fx, const SIMD_double &fy,
+ const SIMD_double &fz, const SIMD_double &fx2,
+ const SIMD_double &fy2, const SIMD_double &fz2) {
const int offset = foffset >> 1;
double *p = pr;
SIMD_double t;
@@ -1214,14 +1214,14 @@ namespace ip_simd {
SIMD_store(p,t);
}
- inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx,
- const SIMD_float &fjy, const SIMD_float &fjz,
- SIMD_float &fxtmp, SIMD_float &fytmp,
- SIMD_float &fztmp, SIMD_float &fjxtmp,
- SIMD_float &fjytmp, SIMD_float &fjztmp,
- SIMD_float &fxtmp2, SIMD_float &fytmp2,
- SIMD_float &fztmp2, SIMD_float &fjxtmp2,
- SIMD_float &fjytmp2, SIMD_float &fjztmp2) {
+ inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx,
+ const SIMD_float &fjy, const SIMD_float &fjz,
+ SIMD_float &fxtmp, SIMD_float &fytmp,
+ SIMD_float &fztmp, SIMD_float &fjxtmp,
+ SIMD_float &fjytmp, SIMD_float &fjztmp,
+ SIMD_float &fxtmp2, SIMD_float &fytmp2,
+ SIMD_float &fztmp2, SIMD_float &fjxtmp2,
+ SIMD_float &fjytmp2, SIMD_float &fjztmp2) {
fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx);
fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy);
@@ -1230,14 +1230,14 @@ namespace ip_simd {
fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, fjz);
}
- inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_double &fjx,
- const SIMD_double &fjy, const SIMD_double &fjz,
- SIMD_double &fxtmp, SIMD_double &fytmp,
- SIMD_double &fztmp, SIMD_double &fjxtmp,
- SIMD_double &fjytmp, SIMD_double &fjztmp,
- SIMD_double &fxtmp2, SIMD_double &fytmp2,
- SIMD_double &fztmp2, SIMD_double &fjxtmp2,
- SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
+ inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_double &fjx,
+ const SIMD_double &fjy, const SIMD_double &fjz,
+ SIMD_double &fxtmp, SIMD_double &fytmp,
+ SIMD_double &fztmp, SIMD_double &fjxtmp,
+ SIMD_double &fjytmp, SIMD_double &fjztmp,
+ SIMD_double &fxtmp2, SIMD_double &fytmp2,
+ SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+ SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx);
fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy);
@@ -1246,20 +1246,20 @@ namespace ip_simd {
fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, fjz);
}
- inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx,
- const SIMD_float &fjy, const SIMD_float &fjz,
- SIMD_double &fxtmp, SIMD_double &fytmp,
- SIMD_double &fztmp, SIMD_double &fjxtmp,
- SIMD_double &fjytmp, SIMD_double &fjztmp,
- SIMD_double &fxtmp2, SIMD_double &fytmp2,
- SIMD_double &fztmp2, SIMD_double &fjxtmp2,
- SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
+ inline void SIMD_accumulate3(const SIMD_mask &kmask, const SIMD_float &fjx,
+ const SIMD_float &fjy, const SIMD_float &fjz,
+ SIMD_double &fxtmp, SIMD_double &fytmp,
+ SIMD_double &fztmp, SIMD_double &fjxtmp,
+ SIMD_double &fjytmp, SIMD_double &fjztmp,
+ SIMD_double &fxtmp2, SIMD_double &fytmp2,
+ SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+ SIMD_double &fjytmp2, SIMD_double &fjztmp2) {
SIMD_mask kmask2 = kmask >> 8;
SIMD_double delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(fjx));
fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, delfd);
fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, delfd);
delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fjx,fjx,238)));
+ _mm512_shuffle_f32x4(fjx,fjx,238)));
fxtmp2 = SIMD_sub(fxtmp2, kmask2, fxtmp2, delfd);
fjxtmp2 = SIMD_sub(fjxtmp2, kmask2, fjxtmp2, delfd);
@@ -1267,7 +1267,7 @@ namespace ip_simd {
fytmp = SIMD_sub(fytmp, kmask, fytmp, delfd);
fjytmp = SIMD_sub(fjytmp, kmask, fjytmp, delfd);
delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fjy,fjy,238)));
+ _mm512_shuffle_f32x4(fjy,fjy,238)));
fytmp2 = SIMD_sub(fytmp2, kmask2, fytmp2, delfd);
fjytmp2 = SIMD_sub(fjytmp2, kmask2, fjytmp2, delfd);
@@ -1275,22 +1275,22 @@ namespace ip_simd {
fztmp = SIMD_sub(fztmp, kmask, fztmp, delfd);
fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, delfd);
delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fjz,fjz,238)));
+ _mm512_shuffle_f32x4(fjz,fjz,238)));
fztmp2 = SIMD_sub(fztmp2, kmask2, fztmp2, delfd);
fjztmp2 = SIMD_sub(fjztmp2, kmask2, fjztmp2, delfd);
}
- inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx,
- const SIMD_float &fjy, const SIMD_float &fjz,
- const SIMD_float &fkx, const SIMD_float &fky,
- const SIMD_float &fkz,
- SIMD_float &fxtmp, SIMD_float &fytmp,
- SIMD_float &fztmp, SIMD_float &fjxtmp,
- SIMD_float &fjytmp, SIMD_float &fjztmp,
- SIMD_float &fxtmp2, SIMD_float &fytmp2,
- SIMD_float &fztmp2, SIMD_float &fjxtmp2,
- SIMD_float &fjytmp2, SIMD_float &fjztmp2,
- float *pr, const int offset) {
+ inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx,
+ const SIMD_float &fjy, const SIMD_float &fjz,
+ const SIMD_float &fkx, const SIMD_float &fky,
+ const SIMD_float &fkz,
+ SIMD_float &fxtmp, SIMD_float &fytmp,
+ SIMD_float &fztmp, SIMD_float &fjxtmp,
+ SIMD_float &fjytmp, SIMD_float &fjztmp,
+ SIMD_float &fxtmp2, SIMD_float &fytmp2,
+ SIMD_float &fztmp2, SIMD_float &fjxtmp2,
+ SIMD_float &fjytmp2, SIMD_float &fjztmp2,
+ float *pr, const int offset) {
fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx - fkx);
fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy - fky);
@@ -1312,17 +1312,17 @@ namespace ip_simd {
SIMD_store(p, t);
}
- inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_double &fjx,
- const SIMD_double &fjy, const SIMD_double &fjz,
- const SIMD_double &fkx, const SIMD_double &fky,
- const SIMD_double &fkz,
- SIMD_double &fxtmp, SIMD_double &fytmp,
- SIMD_double &fztmp, SIMD_double &fjxtmp,
- SIMD_double &fjytmp, SIMD_double &fjztmp,
- SIMD_double &fxtmp2, SIMD_double &fytmp2,
- SIMD_double &fztmp2, SIMD_double &fjxtmp2,
- SIMD_double &fjytmp2, SIMD_double &fjztmp2,
- double *pr, const int offset) {
+ inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_double &fjx,
+ const SIMD_double &fjy, const SIMD_double &fjz,
+ const SIMD_double &fkx, const SIMD_double &fky,
+ const SIMD_double &fkz,
+ SIMD_double &fxtmp, SIMD_double &fytmp,
+ SIMD_double &fztmp, SIMD_double &fjxtmp,
+ SIMD_double &fjytmp, SIMD_double &fjztmp,
+ SIMD_double &fxtmp2, SIMD_double &fytmp2,
+ SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+ SIMD_double &fjytmp2, SIMD_double &fjztmp2,
+ double *pr, const int offset) {
fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, fjx - fkx);
fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, fjx);
fytmp = SIMD_sub(fytmp, kmask, fytmp, fjy - fky);
@@ -1344,17 +1344,17 @@ namespace ip_simd {
SIMD_store(p, t);
}
- inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx,
- const SIMD_float &fjy, const SIMD_float &fjz,
- const SIMD_float &fkx, const SIMD_float &fky,
- const SIMD_float &fkz,
- SIMD_double &fxtmp, SIMD_double &fytmp,
- SIMD_double &fztmp, SIMD_double &fjxtmp,
- SIMD_double &fjytmp, SIMD_double &fjztmp,
- SIMD_double &fxtmp2, SIMD_double &fytmp2,
- SIMD_double &fztmp2, SIMD_double &fjxtmp2,
- SIMD_double &fjytmp2, SIMD_double &fjztmp2,
- double *pr, const int foffset) {
+ inline void SIMD_acc_cache3(const SIMD_mask &kmask, const SIMD_float &fjx,
+ const SIMD_float &fjy, const SIMD_float &fjz,
+ const SIMD_float &fkx, const SIMD_float &fky,
+ const SIMD_float &fkz,
+ SIMD_double &fxtmp, SIMD_double &fytmp,
+ SIMD_double &fztmp, SIMD_double &fjxtmp,
+ SIMD_double &fjytmp, SIMD_double &fjztmp,
+ SIMD_double &fxtmp2, SIMD_double &fytmp2,
+ SIMD_double &fztmp2, SIMD_double &fjxtmp2,
+ SIMD_double &fjytmp2, SIMD_double &fjztmp2,
+ double *pr, const int foffset) {
SIMD_mask kmask2 = kmask >> 8;
const int offset = foffset >> 1;
double *p = pr;
@@ -1368,9 +1368,9 @@ namespace ip_simd {
fxtmp = SIMD_sub(fxtmp, kmask, fxtmp, delfd - delfdk);
fjxtmp = SIMD_sub(fjxtmp, kmask, fjxtmp, delfd);
delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fjx,fjx,238)));
+ _mm512_shuffle_f32x4(fjx,fjx,238)));
delfdk = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fkx,fkx,238)));
+ _mm512_shuffle_f32x4(fkx,fkx,238)));
p = p + offset;
t = SIMD_load(p);
t = t + delfdk;
@@ -1387,9 +1387,9 @@ namespace ip_simd {
fytmp = SIMD_sub(fytmp, kmask, fytmp, delfd - delfdk);
fjytmp = SIMD_sub(fjytmp, kmask, fjytmp, delfd);
delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fjy,fjy,238)));
+ _mm512_shuffle_f32x4(fjy,fjy,238)));
delfdk = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fky,fky,238)));
+ _mm512_shuffle_f32x4(fky,fky,238)));
p = p + offset;
t = SIMD_load(p);
t = t + delfdk;
@@ -1406,9 +1406,9 @@ namespace ip_simd {
fztmp = SIMD_sub(fztmp, kmask, fztmp, delfd - delfdk);
fjztmp = SIMD_sub(fjztmp, kmask, fjztmp, delfd);
delfd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fjz,fjz,238)));
+ _mm512_shuffle_f32x4(fjz,fjz,238)));
delfdk = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(fkz,fkz,238)));
+ _mm512_shuffle_f32x4(fkz,fkz,238)));
p = p + offset;
t = SIMD_load(p);
t = t + delfdk;
@@ -1417,11 +1417,11 @@ namespace ip_simd {
fjztmp2 = SIMD_sub(fjztmp2, kmask2, fjztmp2, delfd);
}
- inline void SIMD_acc_energy3(const SIMD_mask &hmask,
- const SIMD_float &evdwl, const int eatom,
- SIMD_float &sevdwl, SIMD_float &fwtmp,
- SIMD_float &fjtmp, SIMD_float &fwtmp2,
- SIMD_float &fjtmp2) {
+ inline void SIMD_acc_energy3(const SIMD_mask &hmask,
+ const SIMD_float &evdwl, const int eatom,
+ SIMD_float &sevdwl, SIMD_float &fwtmp,
+ SIMD_float &fjtmp, SIMD_float &fwtmp2,
+ SIMD_float &fjtmp2) {
sevdwl = SIMD_add(sevdwl, hmask, sevdwl, evdwl);
if (eatom) {
const SIMD_float hevdwl = evdwl * (float)0.5;
@@ -1430,11 +1430,11 @@ namespace ip_simd {
}
}
- inline void SIMD_acc_energy3(const SIMD_mask &hmask,
- const SIMD_double &evdwl, const int eatom,
- SIMD_double &sevdwl, SIMD_double &fwtmp,
- SIMD_double &fjtmp, SIMD_double &fwtmp2,
- SIMD_double &fjtmp2) {
+ inline void SIMD_acc_energy3(const SIMD_mask &hmask,
+ const SIMD_double &evdwl, const int eatom,
+ SIMD_double &sevdwl, SIMD_double &fwtmp,
+ SIMD_double &fjtmp, SIMD_double &fwtmp2,
+ SIMD_double &fjtmp2) {
sevdwl = SIMD_add(sevdwl, hmask, sevdwl, evdwl);
if (eatom) {
const SIMD_double hevdwl = evdwl * (double)0.5;
@@ -1443,11 +1443,11 @@ namespace ip_simd {
}
}
- inline void SIMD_acc_energy3(const SIMD_mask &hmask,
- const SIMD_float &evdwl, const int eatom,
- SIMD_double &sevdwl, SIMD_double &fwtmp,
- SIMD_double &fjtmp, SIMD_double &fwtmp2,
- SIMD_double &fjtmp2) {
+ inline void SIMD_acc_energy3(const SIMD_mask &hmask,
+ const SIMD_float &evdwl, const int eatom,
+ SIMD_double &sevdwl, SIMD_double &fwtmp,
+ SIMD_double &fjtmp, SIMD_double &fwtmp2,
+ SIMD_double &fjtmp2) {
SIMD_double evdwld;
evdwld = _mm512_cvtps_pd(_mm512_castps512_ps256(evdwl));
sevdwl = SIMD_add(sevdwl, hmask, sevdwl, evdwld);
@@ -1458,7 +1458,7 @@ namespace ip_simd {
}
SIMD_mask hmask2 = hmask >> 8;
evdwld = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(evdwl,evdwl,238)));
+ _mm512_shuffle_f32x4(evdwl,evdwl,238)));
sevdwl = SIMD_add(sevdwl, hmask2, sevdwl, evdwld);
if (eatom) {
const SIMD_double hevdwl = evdwld * (double)0.5;
@@ -1467,48 +1467,48 @@ namespace ip_simd {
}
}
- inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad,
- const int eatom, SIMD_float &sevdwl,
- SIMD_float &fwtmp, SIMD_float &fjtmp,
- SIMD_float &fwtmp2, SIMD_float &fjtmp2,
- const SIMD_int &k, float *force) {
+ inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad,
+ const int eatom, SIMD_float &sevdwl,
+ SIMD_float &fwtmp, SIMD_float &fjtmp,
+ SIMD_float &fwtmp2, SIMD_float &fjtmp2,
+ const SIMD_int &k, float *force) {
sevdwl = SIMD_add(sevdwl, hmask, sevdwl, facrad);
if (eatom) {
SIMD_float hevdwl = facrad * SIMD_set((float)0.33333333);
fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
- SIMD_float keng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), hmask,
- k, force + 3, _MM_SCALE_1);
+ SIMD_float keng = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), hmask,
+ k, force + 3, _MM_SCALE_1);
keng = keng + hevdwl;
_mm512_mask_i32scatter_ps(force + 3, hmask, k, keng, _MM_SCALE_1);
}
}
inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_double &facrad,
- const int eatom, SIMD_double &sevdwl,
- SIMD_double &fwtmp, SIMD_double &fjtmp,
- SIMD_double &fwtmp2, SIMD_double &fjtmp2,
- const SIMD_int &k, double *force) {
+ const int eatom, SIMD_double &sevdwl,
+ SIMD_double &fwtmp, SIMD_double &fjtmp,
+ SIMD_double &fwtmp2, SIMD_double &fjtmp2,
+ const SIMD_int &k, double *force) {
sevdwl = SIMD_add(sevdwl, hmask, sevdwl, facrad);
if (eatom) {
SIMD_double hevdwl = facrad * SIMD_set((double)0.33333333);
fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
- SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
- hmask, k, force + 3,
- _MM_SCALE_2);
+ SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
+ hmask, k, force + 3,
+ _MM_SCALE_2);
keng = keng + hevdwl;
_mm512_mask_i32loscatter_pd(force + 3, hmask, k, keng, _MM_SCALE_2);
}
}
- inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad,
- const int eatom, SIMD_double &sevdwl,
- SIMD_double &fwtmp, SIMD_double &fjtmp,
- SIMD_double &fwtmp2, SIMD_double &fjtmp2,
- const SIMD_int &k, double *force) {
+ inline void SIMD_acc_three(const SIMD_mask &hmask, const SIMD_float &facrad,
+ const int eatom, SIMD_double &sevdwl,
+ SIMD_double &fwtmp, SIMD_double &fjtmp,
+ SIMD_double &fwtmp2, SIMD_double &fjtmp2,
+ const SIMD_int &k, double *force) {
SIMD_double facradd;
facradd = _mm512_cvtps_pd(_mm512_castps512_ps256(facrad));
sevdwl = SIMD_add(sevdwl, hmask, sevdwl, facradd);
@@ -1517,15 +1517,15 @@ namespace ip_simd {
fwtmp = SIMD_add(fwtmp, hmask, fwtmp, hevdwl);
fjtmp = SIMD_add(fjtmp, hmask, fjtmp, hevdwl);
SIMD_conflict_pi_reduce1(hmask, k, hevdwl);
- SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
- hmask, k, force + 3,
- _MM_SCALE_2);
+ SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
+ hmask, k, force + 3,
+ _MM_SCALE_2);
keng = keng + hevdwl;
_mm512_mask_i32loscatter_pd(force + 3, hmask, k, keng, _MM_SCALE_2);
}
SIMD_mask hmask2 = hmask >> 8;
facradd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(facrad,facrad,238)));
+ _mm512_shuffle_f32x4(facrad,facrad,238)));
sevdwl = SIMD_add(sevdwl, hmask2, sevdwl, facradd);
if (eatom) {
SIMD_double hevdwl = facradd * SIMD_set((double)0.33333333);
@@ -1533,20 +1533,20 @@ namespace ip_simd {
fjtmp2 = SIMD_add(fjtmp2, hmask2, fjtmp2, hevdwl);
SIMD_int k2 = _mm512_shuffle_i32x4(k, k, 238);
SIMD_conflict_pi_reduce1(hmask2, k2, hevdwl);
- SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
- hmask2, k2, force + 3,
- _MM_SCALE_2);
+ SIMD_double keng = _mm512_mask_i32logather_pd(_mm512_undefined_pd(),
+ hmask2, k2, force + 3,
+ _MM_SCALE_2);
keng = keng + hevdwl;
_mm512_mask_i32loscatter_pd(force + 3, hmask2, k2, keng, _MM_SCALE_2);
}
}
- inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
- const float ev_pre,
- const SIMD_float &fpair, const SIMD_float &delx,
- const SIMD_float &dely, const SIMD_float &delz,
- SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
- SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
+ inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
+ const float ev_pre,
+ const SIMD_float &fpair, const SIMD_float &delx,
+ const SIMD_float &dely, const SIMD_float &delz,
+ SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
+ SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
if (vflag == 1) {
const SIMD_float prefpair = SIMD_set(ev_pre) * fpair;
sv0 = SIMD_add(sv0, m, sv0, delx * delx * prefpair);
@@ -1558,12 +1558,12 @@ namespace ip_simd {
}
}
- inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
- const double ev_pre,
- const SIMD_double &fpair, const SIMD_double &delx,
- const SIMD_double &dely, const SIMD_double &delz,
- SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
- SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+ inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
+ const double ev_pre,
+ const SIMD_double &fpair, const SIMD_double &delx,
+ const SIMD_double &dely, const SIMD_double &delz,
+ SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+ SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
if (vflag == 1) {
const SIMD_double prefpair = SIMD_set(ev_pre) * fpair;
sv0 = SIMD_add(sv0, m, sv0, delx * delx * prefpair);
@@ -1575,12 +1575,12 @@ namespace ip_simd {
}
}
- inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
- const float ev_pre,
- const SIMD_float &fpair, const SIMD_float &delx,
- const SIMD_float &dely, const SIMD_float &delz,
- SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
- SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+ inline void SIMD_ev_tally_nbor(const SIMD_mask &m, const int vflag,
+ const float ev_pre,
+ const SIMD_float &fpair, const SIMD_float &delx,
+ const SIMD_float &dely, const SIMD_float &delz,
+ SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+ SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
if (vflag == 1) {
const SIMD_mask m2 = m >> 8;
const SIMD_float prefpair = SIMD_set(ev_pre) * fpair;
@@ -1588,55 +1588,55 @@ namespace ip_simd {
SIMD_double dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv0 = SIMD_add(sv0, m, sv0, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv0 = SIMD_add(sv0, m2, sv0, dpaird);
dpair = dely * dely * prefpair;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv1 = SIMD_add(sv1, m, sv1, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv1 = SIMD_add(sv1, m2, sv1, dpaird);
dpair = delz * delz * prefpair;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv2 = SIMD_add(sv2, m, sv2, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv2 = SIMD_add(sv2, m2, sv2, dpaird);
dpair = delx * dely * prefpair;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv3 = SIMD_add(sv3, m, sv3, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv3 = SIMD_add(sv3, m2, sv3, dpaird);
dpair = delx * delz * prefpair;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv4 = SIMD_add(sv4, m, sv4, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv4 = SIMD_add(sv4, m2, sv4, dpaird);
dpair = dely * delz * prefpair;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv5 = SIMD_add(sv5, m, sv5, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv5 = SIMD_add(sv5, m2, sv5, dpaird);
}
}
- inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
- const SIMD_float &fj0, const SIMD_float &fj1,
- const SIMD_float &fj2, const SIMD_float &fk0,
- const SIMD_float &fk1, const SIMD_float &fk2,
+ inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
+ const SIMD_float &fj0, const SIMD_float &fj1,
+ const SIMD_float &fj2, const SIMD_float &fk0,
+ const SIMD_float &fk1, const SIMD_float &fk2,
const SIMD_float &delx, const SIMD_float &dely,
const SIMD_float &delz, const SIMD_float &delr2x,
const SIMD_float &delr2y, const SIMD_float &delr2z,
- SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
- SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
+ SIMD_float &sv0, SIMD_float &sv1, SIMD_float &sv2,
+ SIMD_float &sv3, SIMD_float &sv4, SIMD_float &sv5) {
if (vflag == 1) {
sv0 = SIMD_add(sv0, m, sv0, delx * fj0 + delr2x * fk0);
sv1 = SIMD_add(sv1, m, sv1, dely * fj1 + delr2y * fk1);
@@ -1647,15 +1647,15 @@ namespace ip_simd {
}
}
- inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
- const SIMD_double &fj0, const SIMD_double &fj1,
- const SIMD_double &fj2, const SIMD_double &fk0,
- const SIMD_double &fk1, const SIMD_double &fk2,
- const SIMD_double &delx, const SIMD_double &dely,
- const SIMD_double &delz, const SIMD_double &delr2x,
- const SIMD_double &delr2y, const SIMD_double &delr2z,
- SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
- SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+ inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
+ const SIMD_double &fj0, const SIMD_double &fj1,
+ const SIMD_double &fj2, const SIMD_double &fk0,
+ const SIMD_double &fk1, const SIMD_double &fk2,
+ const SIMD_double &delx, const SIMD_double &dely,
+ const SIMD_double &delz, const SIMD_double &delr2x,
+ const SIMD_double &delr2y, const SIMD_double &delr2z,
+ SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+ SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
if (vflag == 1) {
sv0 = SIMD_add(sv0, m, sv0, delx * fj0 + delr2x * fk0);
sv1 = SIMD_add(sv1, m, sv1, dely * fj1 + delr2y * fk1);
@@ -1666,62 +1666,62 @@ namespace ip_simd {
}
}
- inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
- const SIMD_float &fj0, const SIMD_float &fj1,
- const SIMD_float &fj2, const SIMD_float &fk0,
- const SIMD_float &fk1, const SIMD_float &fk2,
+ inline void SIMD_ev_tally_nbor3v(const SIMD_mask &m, const int vflag,
+ const SIMD_float &fj0, const SIMD_float &fj1,
+ const SIMD_float &fj2, const SIMD_float &fk0,
+ const SIMD_float &fk1, const SIMD_float &fk2,
const SIMD_float &delx, const SIMD_float &dely,
const SIMD_float &delz, const SIMD_float &delr2x,
const SIMD_float &delr2y, const SIMD_float &delr2z,
- SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
- SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
+ SIMD_double &sv0, SIMD_double &sv1, SIMD_double &sv2,
+ SIMD_double &sv3, SIMD_double &sv4, SIMD_double &sv5) {
if (vflag == 1) {
const SIMD_mask m2 = m >> 8;
SIMD_float dpair = delx * fj0 + delr2x * fk0;
SIMD_double dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv0 = SIMD_add(sv0, m, sv0, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv0 = SIMD_add(sv0, m2, sv0, dpaird);
dpair = dely * fj1 + delr2y * fk1;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv1 = SIMD_add(sv1, m, sv1, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv1 = SIMD_add(sv1, m2, sv1, dpaird);
dpair = delz * fj2 + delr2z * fk2;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv2 = SIMD_add(sv2, m, sv2, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv2 = SIMD_add(sv2, m2, sv2, dpaird);
dpair = delx * fj1 + delr2x * fk1;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv3 = SIMD_add(sv3, m, sv3, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv3 = SIMD_add(sv3, m2, sv3, dpaird);
dpair = delx * fj2 + delr2x * fk2;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv4 = SIMD_add(sv4, m, sv4, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv4 = SIMD_add(sv4, m2, sv4, dpaird);
dpair = dely * fj2 + delr2y * fk2;
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(dpair));
sv5 = SIMD_add(sv5, m, sv5, dpaird);
dpaird = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(dpair,dpair,238)));
+ _mm512_shuffle_f32x4(dpair,dpair,238)));
sv5 = SIMD_add(sv5, m2, sv5, dpaird);
}
}
- inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
+ inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
float *force, const SIMD_int &joffset, SIMD_float &amx,
SIMD_float &amy, SIMD_float &amz, SIMD_float &fxtmp,
SIMD_float &fytmp, SIMD_float &fztmp, SIMD_float &fxtmp2,
@@ -1733,10 +1733,10 @@ namespace ip_simd {
SIMD_jforce_update(rmask, force, joffset, amx, amy, amz);
}
- inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
+ inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
double *force, const SIMD_int &joffset, SIMD_double &amx,
SIMD_double &amy, SIMD_double &amz, SIMD_double &fxtmp,
- SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2,
+ SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2,
SIMD_double &fytmp2, SIMD_double &fztmp2) {
fxtmp = SIMD_add(fxtmp, rmask, fxtmp, amx);
fytmp = SIMD_add(fytmp, rmask, fytmp, amy);
@@ -1745,10 +1745,10 @@ namespace ip_simd {
SIMD_jforce_update(rmask, force, joffset, amx, amy, amz);
}
- inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
+ inline void SIMD_safe_force_accumulate(const SIMD_mask &rmask,
double *force, const SIMD_int &joffset, SIMD_float &amx,
SIMD_float &amy, SIMD_float &amz, SIMD_double &fxtmp,
- SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2,
+ SIMD_double &fytmp, SIMD_double &fztmp, SIMD_double &fxtmp2,
SIMD_double &fytmp2, SIMD_double &fztmp2) {
SIMD_double amxd, amyd, amzd;
amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(amx));
@@ -1762,7 +1762,7 @@ namespace ip_simd {
SIMD_mask rmask2 = rmask >> 8;
amxd = _mm512_cvtps_pd(_mm512_castps512_ps256(
- _mm512_shuffle_f32x4(amx,amx,238)));
+ _mm512_shuffle_f32x4(amx,amx,238)));
fxtmp2 = SIMD_add(fxtmp2, rmask2, fxtmp2, amxd);
amyd = _mm512_cvtps_pd(_mm512_castps512_ps256(
_mm512_shuffle_f32x4(amy,amy,238)));
@@ -1776,57 +1776,57 @@ namespace ip_simd {
}
inline void SIMD_iforce_update(const SIMD_mask &m, float *force,
- const SIMD_int &i, const SIMD_float &fx,
- const SIMD_float &fy, const SIMD_float &fz,
- const int EVFLAG, const int eatom,
- const SIMD_float &fwtmp) {
+ const SIMD_int &i, const SIMD_float &fx,
+ const SIMD_float &fy, const SIMD_float &fz,
+ const int EFLAG, const int eatom,
+ const SIMD_float &fwtmp) {
SIMD_float jfrc;
- jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
- _MM_SCALE_1);
+ jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force,
+ _MM_SCALE_1);
jfrc = jfrc + fx;
_mm512_mask_i32scatter_ps(force, m, i, jfrc, _MM_SCALE_1);
- jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
- _MM_SCALE_1);
+ jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 1,
+ _MM_SCALE_1);
jfrc = jfrc + fy;
_mm512_mask_i32scatter_ps(force+1, m, i, jfrc, _MM_SCALE_1);
jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 2,
- _MM_SCALE_1);
+ _MM_SCALE_1);
jfrc = jfrc + fz;
_mm512_mask_i32scatter_ps(force+2, m, i, jfrc, _MM_SCALE_1);
- if (EVFLAG) {
+ if (EFLAG) {
if (eatom) {
- jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 3,
- _MM_SCALE_1);
- jfrc = jfrc + fwtmp;
- _mm512_mask_i32scatter_ps(force+3, m, i, jfrc, _MM_SCALE_1);
+ jfrc = _mm512_mask_i32gather_ps(_mm512_undefined_ps(), m, i, force + 3,
+ _MM_SCALE_1);
+ jfrc = jfrc + fwtmp;
+ _mm512_mask_i32scatter_ps(force+3, m, i, jfrc, _MM_SCALE_1);
}
}
}
inline void SIMD_iforce_update(const SIMD_mask &m, double *force,
- const SIMD_int &i, const SIMD_double &fx,
- const SIMD_double &fy, const SIMD_double &fz,
- const int EVFLAG, const int eatom,
- const SIMD_double &fwtmp) {
+ const SIMD_int &i, const SIMD_double &fx,
+ const SIMD_double &fy, const SIMD_double &fz,
+ const int EFLAG, const int eatom,
+ const SIMD_double &fwtmp) {
SIMD_double jfrc;
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
- _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force,
+ _MM_SCALE_2);
jfrc = jfrc + fx;
_mm512_mask_i32loscatter_pd(force, m, i, jfrc, _MM_SCALE_2);
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
- _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 1,
+ _MM_SCALE_2);
jfrc = jfrc + fy;
_mm512_mask_i32loscatter_pd(force+1, m, i, jfrc, _MM_SCALE_2);
jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i, force + 2,
- _MM_SCALE_2);
+ _MM_SCALE_2);
jfrc = jfrc + fz;
_mm512_mask_i32loscatter_pd(force+2, m, i, jfrc, _MM_SCALE_2);
- if (EVFLAG) {
+ if (EFLAG) {
if (eatom) {
- jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i,
- force + 3, _MM_SCALE_2);
- jfrc = jfrc + fwtmp;
- _mm512_mask_i32loscatter_pd(force+3, m, i, jfrc, _MM_SCALE_2);
+ jfrc = _mm512_mask_i32logather_pd(_mm512_undefined_pd(), m, i,
+ force + 3, _MM_SCALE_2);
+ jfrc = jfrc + fwtmp;
+ _mm512_mask_i32loscatter_pd(force+3, m, i, jfrc, _MM_SCALE_2);
}
}
}
@@ -1834,8 +1834,8 @@ namespace ip_simd {
#ifdef SW_GATHER_TEST
template <class atom_t>
inline void SIMD_atom_gather(const SIMD_mask &m, const atom_t *atom,
- const SIMD_int &i, SIMD_float &x, SIMD_float &y,
- SIMD_float &z, SIMD_int &type) {
+ const SIMD_int &i, SIMD_float &x, SIMD_float &y,
+ SIMD_float &z, SIMD_int &type) {
int jv_scalar[16] __attribute__((aligned(64)));
int jm_scalar[16] __attribute__((aligned(64)));
_mm512_store_epi32(jv_scalar, i);
@@ -1846,65 +1846,65 @@ namespace ip_simd {
pl1 = _mm512_loadu_ps((float *)((char *)atom + js));
js = jv_scalar[1];
pl1 = _mm512_insertf32x4(pl1, _mm_load_ps((float *)((char *)atom +
- js)), 1);
+ js)), 1);
js = jv_scalar[2];
pl1 = _mm512_insertf32x4(pl1, _mm_load_ps((float *)((char *)atom +
- js)), 2);
+ js)), 2);
js = jv_scalar[3];
pl1 = _mm512_insertf32x4(pl1, _mm_load_ps((float *)((char *)atom +
- js)), 3);
-
+ js)), 3);
+
js = jv_scalar[4];
pl2 = _mm512_loadu_ps((float *)((char *)atom + js));
js = jv_scalar[5];
pl2 = _mm512_insertf32x4(pl2, _mm_load_ps((float *)((char *)atom +
- js)), 1);
+ js)), 1);
js = jv_scalar[6];
pl2 = _mm512_insertf32x4(pl2, _mm_load_ps((float *)((char *)atom +
- js)), 2);
+ js)), 2);
js = jv_scalar[7];
pl2 = _mm512_insertf32x4(pl2, _mm_load_ps((float *)((char *)atom +
- js)), 3);
-
+ js)), 3);
+
js = jv_scalar[8];
pl3 = _mm512_loadu_ps((float *)((char *)atom + js));
js = jv_scalar[9];
pl3 = _mm512_insertf32x4(pl3, _mm_load_ps((float *)((char *)atom +
- js)), 1);
+ js)), 1);
js = jv_scalar[10];
pl3 = _mm512_insertf32x4(pl3, _mm_load_ps((float *)((char *)atom +
- js)), 2);
+ js)), 2);
js = jv_scalar[11];
pl3 = _mm512_insertf32x4(pl3, _mm_load_ps((float *)((char *)atom +
- js)), 3);
-
+ js)), 3);
+
js = jv_scalar[12];
pl4 = _mm512_loadu_ps((float *)((char *)atom + js));
js = jv_scalar[13];
pl4 = _mm512_insertf32x4(pl4, _mm_load_ps((float *)((char *)atom +
- js)), 1);
+ js)), 1);
js = jv_scalar[14];
pl4 = _mm512_insertf32x4(pl4, _mm_load_ps((float *)((char *)atom +
- js)), 2);
+ js)), 2);
js = jv_scalar[15];
pl4 = _mm512_insertf32x4(pl4, _mm_load_ps((float *)((char *)atom +
- js)), 3);
-
+ js)), 3);
+
SIMD_int c0 = _mm512_setr_epi32(0x0,0x4,0x8,0xc,0x10,0x14,0x18,0x1c,
- 0x1,0x5,0x9,0xd,0x11,0x15,0x19,0x1d);
+ 0x1,0x5,0x9,0xd,0x11,0x15,0x19,0x1d);
SIMD_int c1 = _mm512_setr_epi32(0x1,0x5,0x9,0xd,0x11,0x15,0x19,0x1d,
- 0x0,0x4,0x8,0xc,0x10,0x14,0x18,0x1c);
+ 0x0,0x4,0x8,0xc,0x10,0x14,0x18,0x1c);
SIMD_int c2 = _mm512_setr_epi32(0x2,0x6,0xa,0xe,0x12,0x16,0x1a,0x1e,
- 0x3,0x7,0xb,0xf,0x13,0x17,0x1b,0x1f);
+ 0x3,0x7,0xb,0xf,0x13,0x17,0x1b,0x1f);
SIMD_int c3 = _mm512_setr_epi32(0x3,0x7,0xb,0xf,0x13,0x17,0x1b,0x1f,
- 0x2,0x6,0xa,0xe,0x12,0x16,0x1a,0x1e);
+ 0x2,0x6,0xa,0xe,0x12,0x16,0x1a,0x1e);
SIMD_mask k_1 = _mm512_int2mask(65280);
SIMD_float sl1 = _mm512_permutex2var_ps(pl3, c0, pl4);
SIMD_float sl2 = _mm512_permutex2var_ps(pl1, c1, pl2);
SIMD_float sl3 = _mm512_permutex2var_ps(pl3, c2, pl4);
SIMD_float sl4 = _mm512_permutex2var_ps(pl1, c3, pl2);
-
+
x = _mm512_shuffle_f32x4(sl2, sl1, 78);
z = _mm512_shuffle_f32x4(sl4, sl3, 78);
y = _mm512_mask_blend_ps(k_1, sl2, sl1);
diff --git a/src/USER-INTEL/math_extra_intel.h b/src/USER-INTEL/math_extra_intel.h
index 403b74d8fe58c86e9c3b20c0526dd33d8f39c9c8..547fadb6e9a16feb28a1df269215ec45eefe52f4 100644
--- a/src/USER-INTEL/math_extra_intel.h
+++ b/src/USER-INTEL/math_extra_intel.h
@@ -18,110 +18,110 @@
#ifndef LMP_MATH_EXTRA_INTEL_H
#define LMP_MATH_EXTRA_INTEL_H
-#define ME_quat_to_mat_trans(quat, mat) \
-{ \
- flt_t quat_w = quat.w; \
- flt_t quat_i = quat.i; \
- flt_t quat_j = quat.j; \
- flt_t quat_k = quat.k; \
- flt_t w2 = quat_w * quat_w; \
- flt_t i2 = quat_i * quat_i; \
- flt_t j2 = quat_j * quat_j; \
- flt_t k2 = quat_k * quat_k; \
- flt_t twoij = (flt_t)2.0 * quat_i * quat_j; \
- flt_t twoik = (flt_t)2.0 * quat_i * quat_k; \
- flt_t twojk = (flt_t)2.0 * quat_j * quat_k; \
- flt_t twoiw = (flt_t)2.0 * quat_i * quat_w; \
- flt_t twojw = (flt_t)2.0 * quat_j * quat_w; \
- flt_t twokw = (flt_t)2.0 * quat_k * quat_w; \
- \
- mat##_0 = w2 + i2 - j2 - k2; \
- mat##_3 = twoij - twokw; \
- mat##_6 = twojw + twoik; \
- \
- mat##_1 = twoij + twokw; \
- mat##_4 = w2 - i2 + j2 - k2; \
- mat##_7 = twojk - twoiw; \
- \
- mat##_2 = twoik - twojw; \
- mat##_5 = twojk + twoiw; \
- mat##_8 = w2 - i2 - j2 + k2; \
+#define ME_quat_to_mat_trans(quat, mat) \
+{ \
+ flt_t quat_w = quat.w; \
+ flt_t quat_i = quat.i; \
+ flt_t quat_j = quat.j; \
+ flt_t quat_k = quat.k; \
+ flt_t w2 = quat_w * quat_w; \
+ flt_t i2 = quat_i * quat_i; \
+ flt_t j2 = quat_j * quat_j; \
+ flt_t k2 = quat_k * quat_k; \
+ flt_t twoij = (flt_t)2.0 * quat_i * quat_j; \
+ flt_t twoik = (flt_t)2.0 * quat_i * quat_k; \
+ flt_t twojk = (flt_t)2.0 * quat_j * quat_k; \
+ flt_t twoiw = (flt_t)2.0 * quat_i * quat_w; \
+ flt_t twojw = (flt_t)2.0 * quat_j * quat_w; \
+ flt_t twokw = (flt_t)2.0 * quat_k * quat_w; \
+ \
+ mat##_0 = w2 + i2 - j2 - k2; \
+ mat##_3 = twoij - twokw; \
+ mat##_6 = twojw + twoik; \
+ \
+ mat##_1 = twoij + twokw; \
+ mat##_4 = w2 - i2 + j2 - k2; \
+ mat##_7 = twojk - twoiw; \
+ \
+ mat##_2 = twoik - twojw; \
+ mat##_5 = twojk + twoiw; \
+ mat##_8 = w2 - i2 - j2 + k2; \
}
/* ----------------------------------------------------------------------
diagonal matrix times a full matrix
------------------------------------------------------------------------- */
-#define ME_diag_times3(d, m, ans) \
- { \
- ans##_0 = d[0] * m##_0; \
- ans##_1 = d[0] * m##_1; \
- ans##_2 = d[0] * m##_2; \
- ans##_3 = d[1] * m##_3; \
- ans##_4 = d[1] * m##_4; \
- ans##_5 = d[1] * m##_5; \
- ans##_6 = d[2] * m##_6; \
- ans##_7 = d[2] * m##_7; \
- ans##_8 = d[2] * m##_8; \
+#define ME_diag_times3(d, m, ans) \
+ { \
+ ans##_0 = d[0] * m##_0; \
+ ans##_1 = d[0] * m##_1; \
+ ans##_2 = d[0] * m##_2; \
+ ans##_3 = d[1] * m##_3; \
+ ans##_4 = d[1] * m##_4; \
+ ans##_5 = d[1] * m##_5; \
+ ans##_6 = d[2] * m##_6; \
+ ans##_7 = d[2] * m##_7; \
+ ans##_8 = d[2] * m##_8; \
}
-#define ME_diag_times3a(d, m, ans) \
- { \
- ans##_0 = d##_0 * m##_0; \
- ans##_1 = d##_0 * m##_1; \
- ans##_2 = d##_0 * m##_2; \
- ans##_3 = d##_1 * m##_3; \
- ans##_4 = d##_1 * m##_4; \
- ans##_5 = d##_1 * m##_5; \
- ans##_6 = d##_2 * m##_6; \
- ans##_7 = d##_2 * m##_7; \
- ans##_8 = d##_2 * m##_8; \
+#define ME_diag_times3a(d, m, ans) \
+ { \
+ ans##_0 = d##_0 * m##_0; \
+ ans##_1 = d##_0 * m##_1; \
+ ans##_2 = d##_0 * m##_2; \
+ ans##_3 = d##_1 * m##_3; \
+ ans##_4 = d##_1 * m##_4; \
+ ans##_5 = d##_1 * m##_5; \
+ ans##_6 = d##_2 * m##_6; \
+ ans##_7 = d##_2 * m##_7; \
+ ans##_8 = d##_2 * m##_8; \
}
/* ----------------------------------------------------------------------
multiply the transpose of mat1 times mat2
------------------------------------------------------------------------- */
-#define ME_transpose_times3(m1, m2, ans) \
-{ \
- ans##_0 = m1##_0*m2##_0 + m1##_3*m2##_3 + m1##_6*m2##_6; \
- ans##_1 = m1##_0*m2##_1 + m1##_3*m2##_4 + m1##_6*m2##_7; \
- ans##_2 = m1##_0*m2##_2 + m1##_3*m2##_5 + m1##_6*m2##_8; \
- ans##_3 = m1##_1*m2##_0 + m1##_4*m2##_3 + m1##_7*m2##_6; \
- ans##_4 = m1##_1*m2##_1 + m1##_4*m2##_4 + m1##_7*m2##_7; \
- ans##_5 = m1##_1*m2##_2 + m1##_4*m2##_5 + m1##_7*m2##_8; \
- ans##_6 = m1##_2*m2##_0 + m1##_5*m2##_3 + m1##_8*m2##_6; \
- ans##_7 = m1##_2*m2##_1 + m1##_5*m2##_4 + m1##_8*m2##_7; \
- ans##_8 = m1##_2*m2##_2 + m1##_5*m2##_5 + m1##_8*m2##_8; \
+#define ME_transpose_times3(m1, m2, ans) \
+{ \
+ ans##_0 = m1##_0*m2##_0 + m1##_3*m2##_3 + m1##_6*m2##_6; \
+ ans##_1 = m1##_0*m2##_1 + m1##_3*m2##_4 + m1##_6*m2##_7; \
+ ans##_2 = m1##_0*m2##_2 + m1##_3*m2##_5 + m1##_6*m2##_8; \
+ ans##_3 = m1##_1*m2##_0 + m1##_4*m2##_3 + m1##_7*m2##_6; \
+ ans##_4 = m1##_1*m2##_1 + m1##_4*m2##_4 + m1##_7*m2##_7; \
+ ans##_5 = m1##_1*m2##_2 + m1##_4*m2##_5 + m1##_7*m2##_8; \
+ ans##_6 = m1##_2*m2##_0 + m1##_5*m2##_3 + m1##_8*m2##_6; \
+ ans##_7 = m1##_2*m2##_1 + m1##_5*m2##_4 + m1##_8*m2##_7; \
+ ans##_8 = m1##_2*m2##_2 + m1##_5*m2##_5 + m1##_8*m2##_8; \
}
/* ----------------------------------------------------------------------
normalize a vector, return in ans
------------------------------------------------------------------------- */
-#define ME_normalize3(v0, v1, v2, ans) \
-{ \
- flt_t scale = (flt_t)1.0 / sqrt(v0*v0+v1*v1+v2*v2); \
- ans##_0 = v0 * scale; \
- ans##_1 = v1 * scale; \
- ans##_2 = v2 * scale; \
+#define ME_normalize3(v0, v1, v2, ans) \
+{ \
+ flt_t scale = (flt_t)1.0 / sqrt(v0*v0+v1*v1+v2*v2); \
+ ans##_0 = v0 * scale; \
+ ans##_1 = v1 * scale; \
+ ans##_2 = v2 * scale; \
}
/* ----------------------------------------------------------------------
add two matrices
------------------------------------------------------------------------- */
-#define ME_plus3(m1, m2, ans) \
-{ \
- ans##_0 = m1##_0 + m2##_0; \
- ans##_1 = m1##_1 + m2##_1; \
- ans##_2 = m1##_2 + m2##_2; \
- ans##_3 = m1##_3 + m2##_3; \
- ans##_4 = m1##_4 + m2##_4; \
- ans##_5 = m1##_5 + m2##_5; \
- ans##_6 = m1##_6 + m2##_6; \
- ans##_7 = m1##_7 + m2##_7; \
- ans##_8 = m1##_8 + m2##_8; \
+#define ME_plus3(m1, m2, ans) \
+{ \
+ ans##_0 = m1##_0 + m2##_0; \
+ ans##_1 = m1##_1 + m2##_1; \
+ ans##_2 = m1##_2 + m2##_2; \
+ ans##_3 = m1##_3 + m2##_3; \
+ ans##_4 = m1##_4 + m2##_4; \
+ ans##_5 = m1##_5 + m2##_5; \
+ ans##_6 = m1##_6 + m2##_6; \
+ ans##_7 = m1##_7 + m2##_7; \
+ ans##_8 = m1##_8 + m2##_8; \
}
/* ----------------------------------------------------------------------
@@ -135,7 +135,7 @@
determinant of a matrix
------------------------------------------------------------------------- */
-#define ME_det3(m) \
+#define ME_det3(m) \
( m##_0 * m##_4 * m##_8 - m##_0 * m##_5 * m##_7 - \
m##_3 * m##_1 * m##_8 + m##_3 * m##_2 * m##_7 + \
m##_6 * m##_1 * m##_5 - m##_6 * m##_2 * m##_4 )
@@ -144,8 +144,8 @@
row vector times matrix
------------------------------------------------------------------------- */
-#define ME_vecmat(v, m, ans) \
-{ \
+#define ME_vecmat(v, m, ans) \
+{ \
ans##_0 = v##_0 * m##_0 + v##_1 * m##_3 + v##_2 * m##_6; \
ans##_1 = v##_0 * m##_1 + v##_1 * m##_4 + v##_2 * m##_7; \
ans##_2 = v##_0 * m##_2 + v##_1 * m##_5 + v##_2 * m##_8; \
@@ -155,214 +155,214 @@
cross product of 2 vectors
------------------------------------------------------------------------- */
-#define ME_cross3(v1, v2, ans) \
-{ \
- ans##_0 = v1##_1 * v2##_2 - v1##_2 * v2##_1; \
- ans##_1 = v1##_2 * v2##_0 - v1##_0 * v2##_2; \
- ans##_2 = v1##_0 * v2##_1 - v1##_1 * v2##_0; \
+#define ME_cross3(v1, v2, ans) \
+{ \
+ ans##_0 = v1##_1 * v2##_2 - v1##_2 * v2##_1; \
+ ans##_1 = v1##_2 * v2##_0 - v1##_0 * v2##_2; \
+ ans##_2 = v1##_0 * v2##_1 - v1##_1 * v2##_0; \
}
/* ----------------------------------------------------------------------
cross product of 2 vectors
------------------------------------------------------------------------- */
-#define ME_mv0_cross3(m1, v2, ans) \
-{ \
- ans##_0 = m1##_1 * v2##_2 - m1##_2 * v2##_1; \
- ans##_1 = m1##_2 * v2##_0 - m1##_0 * v2##_2; \
- ans##_2 = m1##_0 * v2##_1 - m1##_1 * v2##_0; \
+#define ME_mv0_cross3(m1, v2, ans) \
+{ \
+ ans##_0 = m1##_1 * v2##_2 - m1##_2 * v2##_1; \
+ ans##_1 = m1##_2 * v2##_0 - m1##_0 * v2##_2; \
+ ans##_2 = m1##_0 * v2##_1 - m1##_1 * v2##_0; \
}
-#define ME_mv1_cross3(m1, v2, ans) \
-{ \
- ans##_0 = m1##_4 * v2##_2 - m1##_5 * v2##_1; \
- ans##_1 = m1##_5 * v2##_0 - m1##_3 * v2##_2; \
- ans##_2 = m1##_3 * v2##_1 - m1##_4 * v2##_0; \
+#define ME_mv1_cross3(m1, v2, ans) \
+{ \
+ ans##_0 = m1##_4 * v2##_2 - m1##_5 * v2##_1; \
+ ans##_1 = m1##_5 * v2##_0 - m1##_3 * v2##_2; \
+ ans##_2 = m1##_3 * v2##_1 - m1##_4 * v2##_0; \
}
-#define ME_mv2_cross3(m1, v2, ans) \
-{ \
- ans##_0 = m1##_7 * v2##_2 - m1##_8 * v2##_1; \
- ans##_1 = m1##_8 * v2##_0 - m1##_6 * v2##_2; \
- ans##_2 = m1##_6 * v2##_1 - m1##_7 * v2##_0; \
+#define ME_mv2_cross3(m1, v2, ans) \
+{ \
+ ans##_0 = m1##_7 * v2##_2 - m1##_8 * v2##_1; \
+ ans##_1 = m1##_8 * v2##_0 - m1##_6 * v2##_2; \
+ ans##_2 = m1##_6 * v2##_1 - m1##_7 * v2##_0; \
}
#define ME_compute_eta_torque(m1, m2, s1, ans) \
-{ \
- flt_t den = m1##_3*m1##_2*m1##_7-m1##_0*m1##_5*m1##_7- \
- m1##_2*m1##_6*m1##_4+m1##_1*m1##_6*m1##_5- \
- m1##_3*m1##_1*m1##_8+m1##_0*m1##_4*m1##_8; \
- den = (flt_t)1.0 / den; \
- \
+{ \
+ flt_t den = m1##_3*m1##_2*m1##_7-m1##_0*m1##_5*m1##_7- \
+ m1##_2*m1##_6*m1##_4+m1##_1*m1##_6*m1##_5- \
+ m1##_3*m1##_1*m1##_8+m1##_0*m1##_4*m1##_8; \
+ den = (flt_t)1.0 / den; \
+ \
ans##_0 = s1##_0*(m1##_5*m1##_1*m2##_2+(flt_t)2.0*m1##_4*m1##_8*m2##_0- \
- m1##_4*m2##_2*m1##_2-(flt_t)2.0*m1##_5*m2##_0*m1##_7+ \
- m2##_1*m1##_2*m1##_7-m2##_1*m1##_1*m1##_8- \
- m1##_3*m1##_8*m2##_1+m1##_6*m1##_5*m2##_1+ \
- m1##_3*m2##_2*m1##_7-m2##_2*m1##_6*m1##_4)*den; \
- \
- ans##_1 = s1##_0*(m1##_2*m2##_0*m1##_7-m1##_8*m2##_0*m1##_1+ \
- (flt_t)2.0*m1##_0*m1##_8*m2##_1-m1##_0*m2##_2*m1##_5- \
- (flt_t)2.0*m1##_6*m1##_2*m2##_1+m2##_2*m1##_3*m1##_2- \
- m1##_8*m1##_3*m2##_0+m1##_6*m2##_0*m1##_5+ \
- m1##_6*m2##_2*m1##_1-m2##_2*m1##_0*m1##_7)*den; \
- \
+ m1##_4*m2##_2*m1##_2-(flt_t)2.0*m1##_5*m2##_0*m1##_7+ \
+ m2##_1*m1##_2*m1##_7-m2##_1*m1##_1*m1##_8- \
+ m1##_3*m1##_8*m2##_1+m1##_6*m1##_5*m2##_1+ \
+ m1##_3*m2##_2*m1##_7-m2##_2*m1##_6*m1##_4)*den; \
+ \
+ ans##_1 = s1##_0*(m1##_2*m2##_0*m1##_7-m1##_8*m2##_0*m1##_1+ \
+ (flt_t)2.0*m1##_0*m1##_8*m2##_1-m1##_0*m2##_2*m1##_5- \
+ (flt_t)2.0*m1##_6*m1##_2*m2##_1+m2##_2*m1##_3*m1##_2- \
+ m1##_8*m1##_3*m2##_0+m1##_6*m2##_0*m1##_5+ \
+ m1##_6*m2##_2*m1##_1-m2##_2*m1##_0*m1##_7)*den; \
+ \
ans##_2 = s1##_0*(m1##_1*m1##_5*m2##_0-m1##_2*m2##_0*m1##_4- \
- m1##_0*m1##_5*m2##_1+m1##_3*m1##_2*m2##_1- \
- m2##_1*m1##_0*m1##_7-m1##_6*m1##_4*m2##_0+ \
- (flt_t)2.0*m1##_4*m1##_0*m2##_2- \
- (flt_t)2.0*m1##_3*m2##_2*m1##_1+ \
- m1##_3*m1##_7*m2##_0+m1##_6*m2##_1*m1##_1)*den; \
- \
+ m1##_0*m1##_5*m2##_1+m1##_3*m1##_2*m2##_1- \
+ m2##_1*m1##_0*m1##_7-m1##_6*m1##_4*m2##_0+ \
+ (flt_t)2.0*m1##_4*m1##_0*m2##_2- \
+ (flt_t)2.0*m1##_3*m2##_2*m1##_1+ \
+ m1##_3*m1##_7*m2##_0+m1##_6*m2##_1*m1##_1)*den; \
+ \
ans##_3 = s1##_1*(-m1##_4*m2##_5*m1##_2+(flt_t)2.0*m1##_4*m1##_8*m2##_3+ \
- m1##_5*m1##_1*m2##_5-(flt_t)2.0*m1##_5*m2##_3*m1##_7+ \
- m2##_4*m1##_2*m1##_7-m2##_4*m1##_1*m1##_8- \
- m1##_3*m1##_8*m2##_4+m1##_6*m1##_5*m2##_4- \
- m2##_5*m1##_6*m1##_4+m1##_3*m2##_5*m1##_7)*den; \
- \
- ans##_4 = s1##_1*(m1##_2*m2##_3*m1##_7-m1##_1*m1##_8*m2##_3+ \
- (flt_t)2.0*m1##_8*m1##_0*m2##_4-m2##_5*m1##_0*m1##_5- \
- (flt_t)2.0*m1##_6*m2##_4*m1##_2-m1##_3*m1##_8*m2##_3+ \
- m1##_6*m1##_5*m2##_3+m1##_3*m2##_5*m1##_2- \
- m1##_0*m2##_5*m1##_7+m2##_5*m1##_1*m1##_6)*den; \
- \
- ans##_5 = s1##_1*(m1##_1*m1##_5*m2##_3-m1##_2*m2##_3*m1##_4- \
- m1##_0*m1##_5*m2##_4+m1##_3*m1##_2*m2##_4+ \
- (flt_t)2.0*m1##_4*m1##_0*m2##_5-m1##_0*m2##_4*m1##_7+ \
- m1##_1*m1##_6*m2##_4-m2##_3*m1##_6*m1##_4- \
- (flt_t)2.0*m1##_3*m1##_1*m2##_5+m1##_3*m2##_3*m1##_7)* \
- den; \
- \
- ans##_6 = s1##_2*(-m1##_4*m1##_2*m2##_8+m1##_1*m1##_5*m2##_8+ \
- (flt_t)2.0*m1##_4*m2##_6*m1##_8-m1##_1*m2##_7*m1##_8+ \
- m1##_2*m1##_7*m2##_7-(flt_t)2.0*m2##_6*m1##_7*m1##_5- \
- m1##_3*m2##_7*m1##_8+m1##_5*m1##_6*m2##_7- \
- m1##_4*m1##_6*m2##_8+m1##_7*m1##_3*m2##_8)*den; \
- \
- ans##_7 = s1##_2*-(m1##_1*m1##_8*m2##_6-m1##_2*m2##_6*m1##_7- \
- (flt_t)2.0*m2##_7*m1##_0*m1##_8+m1##_5*m2##_8*m1##_0+ \
- (flt_t)2.0*m2##_7*m1##_2*m1##_6+m1##_3*m2##_6*m1##_8- \
- m1##_3*m1##_2*m2##_8-m1##_5*m1##_6*m2##_6+ \
- m1##_0*m2##_8*m1##_7-m2##_8*m1##_1*m1##_6)*den; \
- \
- ans##_8 = s1##_2*(m1##_1*m1##_5*m2##_6-m1##_2*m2##_6*m1##_4- \
- m1##_0*m1##_5*m2##_7+m1##_3*m1##_2*m2##_7- \
- m1##_4*m1##_6*m2##_6-m1##_7*m2##_7*m1##_0+ \
- (flt_t)2.0*m1##_4*m2##_8*m1##_0+m1##_7*m1##_3*m2##_6+ \
+ m1##_5*m1##_1*m2##_5-(flt_t)2.0*m1##_5*m2##_3*m1##_7+ \
+ m2##_4*m1##_2*m1##_7-m2##_4*m1##_1*m1##_8- \
+ m1##_3*m1##_8*m2##_4+m1##_6*m1##_5*m2##_4- \
+ m2##_5*m1##_6*m1##_4+m1##_3*m2##_5*m1##_7)*den; \
+ \
+ ans##_4 = s1##_1*(m1##_2*m2##_3*m1##_7-m1##_1*m1##_8*m2##_3+ \
+ (flt_t)2.0*m1##_8*m1##_0*m2##_4-m2##_5*m1##_0*m1##_5- \
+ (flt_t)2.0*m1##_6*m2##_4*m1##_2-m1##_3*m1##_8*m2##_3+ \
+ m1##_6*m1##_5*m2##_3+m1##_3*m2##_5*m1##_2- \
+ m1##_0*m2##_5*m1##_7+m2##_5*m1##_1*m1##_6)*den; \
+ \
+ ans##_5 = s1##_1*(m1##_1*m1##_5*m2##_3-m1##_2*m2##_3*m1##_4- \
+ m1##_0*m1##_5*m2##_4+m1##_3*m1##_2*m2##_4+ \
+ (flt_t)2.0*m1##_4*m1##_0*m2##_5-m1##_0*m2##_4*m1##_7+ \
+ m1##_1*m1##_6*m2##_4-m2##_3*m1##_6*m1##_4- \
+ (flt_t)2.0*m1##_3*m1##_1*m2##_5+m1##_3*m2##_3*m1##_7)* \
+ den; \
+ \
+ ans##_6 = s1##_2*(-m1##_4*m1##_2*m2##_8+m1##_1*m1##_5*m2##_8+ \
+ (flt_t)2.0*m1##_4*m2##_6*m1##_8-m1##_1*m2##_7*m1##_8+ \
+ m1##_2*m1##_7*m2##_7-(flt_t)2.0*m2##_6*m1##_7*m1##_5- \
+ m1##_3*m2##_7*m1##_8+m1##_5*m1##_6*m2##_7- \
+ m1##_4*m1##_6*m2##_8+m1##_7*m1##_3*m2##_8)*den; \
+ \
+ ans##_7 = s1##_2*-(m1##_1*m1##_8*m2##_6-m1##_2*m2##_6*m1##_7- \
+ (flt_t)2.0*m2##_7*m1##_0*m1##_8+m1##_5*m2##_8*m1##_0+ \
+ (flt_t)2.0*m2##_7*m1##_2*m1##_6+m1##_3*m2##_6*m1##_8- \
+ m1##_3*m1##_2*m2##_8-m1##_5*m1##_6*m2##_6+ \
+ m1##_0*m2##_8*m1##_7-m2##_8*m1##_1*m1##_6)*den; \
+ \
+ ans##_8 = s1##_2*(m1##_1*m1##_5*m2##_6-m1##_2*m2##_6*m1##_4- \
+ m1##_0*m1##_5*m2##_7+m1##_3*m1##_2*m2##_7- \
+ m1##_4*m1##_6*m2##_6-m1##_7*m2##_7*m1##_0+ \
+ (flt_t)2.0*m1##_4*m2##_8*m1##_0+m1##_7*m1##_3*m2##_6+ \
m1##_6*m1##_1*m2##_7-(flt_t)2.0*m2##_8*m1##_3*m1##_1)* \
- den; \
+ den; \
}
-#define ME_vcopy4(dst,src) \
- dst##_0 = src##_0; \
- dst##_1 = src##_1; \
- dst##_2 = src##_2; \
+#define ME_vcopy4(dst,src) \
+ dst##_0 = src##_0; \
+ dst##_1 = src##_1; \
+ dst##_2 = src##_2; \
dst##_3 = src##_3;
-#define ME_mldivide3(m1, v_0, v_1, v_2, ans, error) \
-{ \
- flt_t aug_0, aug_1, aug_2, aug_3, aug_4, aug_5; \
- flt_t aug_6, aug_7, aug_8, aug_9, aug_10, aug_11, t; \
- \
- aug_3 = v_0; \
- aug_0 = m1##_0; \
- aug_1 = m1##_1; \
- aug_2 = m1##_2; \
- aug_7 = v_1; \
- aug_4 = m1##_3; \
- aug_5 = m1##_4; \
- aug_6 = m1##_5; \
- aug_11 = v_2; \
- aug_8 = m1##_6; \
- aug_9 = m1##_7; \
- aug_10 = m1##_8; \
- \
- if (fabs(aug_4) > fabs(aug_0)) { \
- flt_t swapt; \
- swapt = aug_0; aug_0 = aug_4; aug_4 = swapt; \
- swapt = aug_1; aug_1 = aug_5; aug_5 = swapt; \
- swapt = aug_2; aug_2 = aug_6; aug_6 = swapt; \
- swapt = aug_3; aug_3 = aug_7; aug_7 = swapt; \
- } \
- if (fabs(aug_8) > fabs(aug_0)) { \
- flt_t swapt; \
- swapt = aug_0; aug_0 = aug_8; aug_8 = swapt; \
+#define ME_mldivide3(m1, v_0, v_1, v_2, ans, error) \
+{ \
+ flt_t aug_0, aug_1, aug_2, aug_3, aug_4, aug_5; \
+ flt_t aug_6, aug_7, aug_8, aug_9, aug_10, aug_11, t; \
+ \
+ aug_3 = v_0; \
+ aug_0 = m1##_0; \
+ aug_1 = m1##_1; \
+ aug_2 = m1##_2; \
+ aug_7 = v_1; \
+ aug_4 = m1##_3; \
+ aug_5 = m1##_4; \
+ aug_6 = m1##_5; \
+ aug_11 = v_2; \
+ aug_8 = m1##_6; \
+ aug_9 = m1##_7; \
+ aug_10 = m1##_8; \
+ \
+ if (fabs(aug_4) > fabs(aug_0)) { \
+ flt_t swapt; \
+ swapt = aug_0; aug_0 = aug_4; aug_4 = swapt; \
+ swapt = aug_1; aug_1 = aug_5; aug_5 = swapt; \
+ swapt = aug_2; aug_2 = aug_6; aug_6 = swapt; \
+ swapt = aug_3; aug_3 = aug_7; aug_7 = swapt; \
+ } \
+ if (fabs(aug_8) > fabs(aug_0)) { \
+ flt_t swapt; \
+ swapt = aug_0; aug_0 = aug_8; aug_8 = swapt; \
swapt = aug_1; aug_1 = aug_9; aug_9 = swapt; \
swapt = aug_2; aug_2 = aug_10; aug_10 = swapt; \
swapt = aug_3; aug_3 = aug_11; aug_11 = swapt; \
- } \
- \
- if (aug_0 != (flt_t)0.0) { \
- } else if (aug_4 != (flt_t)0.0) { \
- flt_t swapt; \
- swapt = aug_0; aug_0 = aug_4; aug_4 = swapt; \
- swapt = aug_1; aug_1 = aug_5; aug_5 = swapt; \
- swapt = aug_2; aug_2 = aug_6; aug_6 = swapt; \
- swapt = aug_3; aug_3 = aug_7; aug_7 = swapt; \
- } else if (aug_8 != (flt_t)0.0) { \
- flt_t swapt; \
- swapt = aug_0; aug_0 = aug_8; aug_8 = swapt; \
- swapt = aug_1; aug_1 = aug_9; aug_9 = swapt; \
- swapt = aug_2; aug_2 = aug_10; aug_10 = swapt; \
- swapt = aug_3; aug_3 = aug_11; aug_11 = swapt; \
- } else \
- error = 1; \
- \
- t = aug_4 / aug_0; \
- aug_5 -= t * aug_1; \
- aug_6 -= t * aug_2; \
- aug_7 -= t * aug_3; \
- t = aug_8 / aug_0; \
- aug_9 -= t * aug_1; \
- aug_10 -= t * aug_2; \
- aug_11 -= t * aug_3; \
- \
- if (fabs(aug_9) > fabs(aug_5)) { \
- flt_t swapt; \
- swapt = aug_4; aug_4 = aug_8; aug_8 = swapt; \
- swapt = aug_5; aug_5 = aug_9; aug_9 = swapt; \
- swapt = aug_6; aug_6 = aug_10; aug_10 = swapt; \
- swapt = aug_7; aug_7 = aug_11; aug_11 = swapt; \
- } \
- \
- if (aug_5 != (flt_t)0.0) { \
- } else if (aug_9 != (flt_t)0.0) { \
- flt_t swapt; \
+ } \
+ \
+ if (aug_0 != (flt_t)0.0) { \
+ } else if (aug_4 != (flt_t)0.0) { \
+ flt_t swapt; \
+ swapt = aug_0; aug_0 = aug_4; aug_4 = swapt; \
+ swapt = aug_1; aug_1 = aug_5; aug_5 = swapt; \
+ swapt = aug_2; aug_2 = aug_6; aug_6 = swapt; \
+ swapt = aug_3; aug_3 = aug_7; aug_7 = swapt; \
+ } else if (aug_8 != (flt_t)0.0) { \
+ flt_t swapt; \
+ swapt = aug_0; aug_0 = aug_8; aug_8 = swapt; \
+ swapt = aug_1; aug_1 = aug_9; aug_9 = swapt; \
+ swapt = aug_2; aug_2 = aug_10; aug_10 = swapt; \
+ swapt = aug_3; aug_3 = aug_11; aug_11 = swapt; \
+ } else \
+ error = 1; \
+ \
+ t = aug_4 / aug_0; \
+ aug_5 -= t * aug_1; \
+ aug_6 -= t * aug_2; \
+ aug_7 -= t * aug_3; \
+ t = aug_8 / aug_0; \
+ aug_9 -= t * aug_1; \
+ aug_10 -= t * aug_2; \
+ aug_11 -= t * aug_3; \
+ \
+ if (fabs(aug_9) > fabs(aug_5)) { \
+ flt_t swapt; \
+ swapt = aug_4; aug_4 = aug_8; aug_8 = swapt; \
+ swapt = aug_5; aug_5 = aug_9; aug_9 = swapt; \
+ swapt = aug_6; aug_6 = aug_10; aug_10 = swapt; \
+ swapt = aug_7; aug_7 = aug_11; aug_11 = swapt; \
+ } \
+ \
+ if (aug_5 != (flt_t)0.0) { \
+ } else if (aug_9 != (flt_t)0.0) { \
+ flt_t swapt; \
swapt = aug_4; aug_4 = aug_8; aug_8 = swapt; \
- swapt = aug_5; aug_5 = aug_9; aug_9 = swapt; \
- swapt = aug_6; aug_6 = aug_10; aug_10 = swapt; \
- swapt = aug_7; aug_7 = aug_11; aug_11 = swapt; \
- } \
- \
- t = aug_9 / aug_5; \
- aug_10 -= t * aug_6; \
- aug_11 -= t * aug_7; \
- \
- if (aug_10 == (flt_t)0.0) \
- error = 1; \
- \
- ans##_2 = aug_11/aug_10; \
- t = (flt_t)0.0; \
- t += aug_6 * ans##_2; \
- ans##_1 = (aug_7-t) / aug_5; \
- t = (flt_t)0.0; \
- t += aug_1 * ans##_1; \
- t += aug_2 * ans##_2; \
- ans##_0 = (aug_3 - t) / aug_0; \
+ swapt = aug_5; aug_5 = aug_9; aug_9 = swapt; \
+ swapt = aug_6; aug_6 = aug_10; aug_10 = swapt; \
+ swapt = aug_7; aug_7 = aug_11; aug_11 = swapt; \
+ } \
+ \
+ t = aug_9 / aug_5; \
+ aug_10 -= t * aug_6; \
+ aug_11 -= t * aug_7; \
+ \
+ if (aug_10 == (flt_t)0.0) \
+ error = 1; \
+ \
+ ans##_2 = aug_11/aug_10; \
+ t = (flt_t)0.0; \
+ t += aug_6 * ans##_2; \
+ ans##_1 = (aug_7-t) / aug_5; \
+ t = (flt_t)0.0; \
+ t += aug_1 * ans##_1; \
+ t += aug_2 * ans##_2; \
+ ans##_0 = (aug_3 - t) / aug_0; \
}
/* ----------------------------------------------------------------------
normalize a quaternion
------------------------------------------------------------------------- */
-#define ME_qnormalize(q) \
-{ \
- double norm = 1.0 / \
- sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k); \
- q##_w *= norm; \
- q##_i *= norm; \
- q##_j *= norm; \
- q##_k *= norm; \
+#define ME_qnormalize(q) \
+{ \
+ double norm = 1.0 / \
+ sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k); \
+ q##_w *= norm; \
+ q##_i *= norm; \
+ q##_j *= norm; \
+ q##_k *= norm; \
}
/* ----------------------------------------------------------------------
@@ -373,106 +373,106 @@
and divide by principal moments
------------------------------------------------------------------------- */
-#define ME_mq_to_omega(m, quat, moments_0, moments_1, moments_2, w) \
-{ \
- double wbody_0, wbody_1, wbody_2; \
- double rot_0, rot_1, rot_2, rot_3, rot_4, rot_5, rot_6, rot_7, rot_8; \
- \
- double w2 = quat##_w * quat##_w; \
- double i2 = quat##_i * quat##_i; \
- double j2 = quat##_j * quat##_j; \
- double k2 = quat##_k * quat##_k; \
- double twoij = 2.0 * quat##_i * quat##_j; \
- double twoik = 2.0 * quat##_i * quat##_k; \
- double twojk = 2.0 * quat##_j * quat##_k; \
- double twoiw = 2.0 * quat##_i * quat##_w; \
- double twojw = 2.0 * quat##_j * quat##_w; \
- double twokw = 2.0 * quat##_k * quat##_w; \
- \
- rot##_0 = w2 + i2 - j2 - k2; \
- rot##_1 = twoij - twokw; \
- rot##_2 = twojw + twoik; \
- \
- rot##_3 = twoij + twokw; \
- rot##_4 = w2 - i2 + j2 - k2; \
- rot##_5 = twojk - twoiw; \
- \
- rot##_6 = twoik - twojw; \
- rot##_7 = twojk + twoiw; \
- rot##_8 = w2 - i2 - j2 + k2; \
- \
+#define ME_mq_to_omega(m, quat, moments_0, moments_1, moments_2, w) \
+{ \
+ double wbody_0, wbody_1, wbody_2; \
+ double rot_0, rot_1, rot_2, rot_3, rot_4, rot_5, rot_6, rot_7, rot_8; \
+ \
+ double w2 = quat##_w * quat##_w; \
+ double i2 = quat##_i * quat##_i; \
+ double j2 = quat##_j * quat##_j; \
+ double k2 = quat##_k * quat##_k; \
+ double twoij = 2.0 * quat##_i * quat##_j; \
+ double twoik = 2.0 * quat##_i * quat##_k; \
+ double twojk = 2.0 * quat##_j * quat##_k; \
+ double twoiw = 2.0 * quat##_i * quat##_w; \
+ double twojw = 2.0 * quat##_j * quat##_w; \
+ double twokw = 2.0 * quat##_k * quat##_w; \
+ \
+ rot##_0 = w2 + i2 - j2 - k2; \
+ rot##_1 = twoij - twokw; \
+ rot##_2 = twojw + twoik; \
+ \
+ rot##_3 = twoij + twokw; \
+ rot##_4 = w2 - i2 + j2 - k2; \
+ rot##_5 = twojk - twoiw; \
+ \
+ rot##_6 = twoik - twojw; \
+ rot##_7 = twojk + twoiw; \
+ rot##_8 = w2 - i2 - j2 + k2; \
+ \
wbody_0 = rot##_0*m##_0 + rot##_3*m##_1 + rot##_6*m##_2; \
wbody_1 = rot##_1*m##_0 + rot##_4*m##_1 + rot##_7*m##_2; \
wbody_2 = rot##_2*m##_0 + rot##_5*m##_1 + rot##_8*m##_2; \
- \
- wbody_0 *= moments_0; \
- wbody_1 *= moments_1; \
- wbody_2 *= moments_2; \
- \
+ \
+ wbody_0 *= moments_0; \
+ wbody_1 *= moments_1; \
+ wbody_2 *= moments_2; \
+ \
w##_0 = rot##_0*wbody_0 + rot##_1*wbody_1 + rot##_2*wbody_2; \
w##_1 = rot##_3*wbody_0 + rot##_4*wbody_1 + rot##_5*wbody_2; \
w##_2 = rot##_6*wbody_0 + rot##_7*wbody_1 + rot##_8*wbody_2; \
}
-#define ME_omega_richardson(dtf,dtq,angmomin,quatin,torque,i0,i1,i2) \
-{ \
- angmomin[0] += dtf * torque[0]; \
- double angmom_0 = angmomin[0]; \
- angmomin[1] += dtf * torque[1]; \
- double angmom_1 = angmomin[1]; \
- angmomin[2] += dtf * torque[2]; \
- double angmom_2 = angmomin[2]; \
- \
- double quat_w = quatin[0]; \
- double quat_i = quatin[1]; \
- double quat_j = quatin[2]; \
- double quat_k = quatin[3]; \
- \
- double omega_0, omega_1, omega_2; \
- ME_mq_to_omega(angmom,quat,i0,i1,i2,omega); \
- \
- double wq_0, wq_1, wq_2, wq_3; \
- wq_0 = -omega_0*quat_i - omega_1*quat_j - omega_2*quat_k; \
- wq_1 = quat_w*omega_0 + omega_1*quat_k - omega_2*quat_j; \
- wq_2 = quat_w*omega_1 + omega_2*quat_i - omega_0*quat_k; \
- wq_3 = quat_w*omega_2 + omega_0*quat_j - omega_1*quat_i; \
- \
- double qfull_w, qfull_i, qfull_j, qfull_k; \
- qfull_w = quat_w + dtq * wq_0; \
- qfull_i = quat_i + dtq * wq_1; \
- qfull_j = quat_j + dtq * wq_2; \
- qfull_k = quat_k + dtq * wq_3; \
- ME_qnormalize(qfull); \
- \
- double qhalf_w, qhalf_i, qhalf_j, qhalf_k; \
- qhalf_w = quat_w + 0.5*dtq * wq_0; \
- qhalf_i = quat_i + 0.5*dtq * wq_1; \
- qhalf_j = quat_j + 0.5*dtq * wq_2; \
- qhalf_k = quat_k + 0.5*dtq * wq_3; \
- ME_qnormalize(qhalf); \
- \
- ME_mq_to_omega(angmom,qhalf,i0,i1,i2,omega); \
- wq_0 = -omega_0*qhalf_i - omega_1*qhalf_j - omega_2*qhalf_k; \
- wq_1 = qhalf_w*omega_0 + omega_1*qhalf_k - omega_2*qhalf_j; \
- wq_2 = qhalf_w*omega_1 + omega_2*qhalf_i - omega_0*qhalf_k; \
- wq_3 = qhalf_w*omega_2 + omega_0*qhalf_j - omega_1*qhalf_i; \
- \
- qhalf_w += 0.5*dtq * wq_0; \
- qhalf_i += 0.5*dtq * wq_1; \
- qhalf_j += 0.5*dtq * wq_2; \
- qhalf_k += 0.5*dtq * wq_3; \
- ME_qnormalize(qhalf); \
- \
- quat_w = 2.0*qhalf_w - qfull_w; \
- quat_i = 2.0*qhalf_i - qfull_i; \
- quat_j = 2.0*qhalf_j - qfull_j; \
- quat_k = 2.0*qhalf_k - qfull_k; \
- ME_qnormalize(quat); \
- \
- quatin[0] = quat_w; \
- quatin[1] = quat_i; \
- quatin[2] = quat_j; \
- quatin[3] = quat_k; \
+#define ME_omega_richardson(dtf,dtq,angmomin,quatin,torque,i0,i1,i2) \
+{ \
+ angmomin[0] += dtf * torque[0]; \
+ double angmom_0 = angmomin[0]; \
+ angmomin[1] += dtf * torque[1]; \
+ double angmom_1 = angmomin[1]; \
+ angmomin[2] += dtf * torque[2]; \
+ double angmom_2 = angmomin[2]; \
+ \
+ double quat_w = quatin[0]; \
+ double quat_i = quatin[1]; \
+ double quat_j = quatin[2]; \
+ double quat_k = quatin[3]; \
+ \
+ double omega_0, omega_1, omega_2; \
+ ME_mq_to_omega(angmom,quat,i0,i1,i2,omega); \
+ \
+ double wq_0, wq_1, wq_2, wq_3; \
+ wq_0 = -omega_0*quat_i - omega_1*quat_j - omega_2*quat_k; \
+ wq_1 = quat_w*omega_0 + omega_1*quat_k - omega_2*quat_j; \
+ wq_2 = quat_w*omega_1 + omega_2*quat_i - omega_0*quat_k; \
+ wq_3 = quat_w*omega_2 + omega_0*quat_j - omega_1*quat_i; \
+ \
+ double qfull_w, qfull_i, qfull_j, qfull_k; \
+ qfull_w = quat_w + dtq * wq_0; \
+ qfull_i = quat_i + dtq * wq_1; \
+ qfull_j = quat_j + dtq * wq_2; \
+ qfull_k = quat_k + dtq * wq_3; \
+ ME_qnormalize(qfull); \
+ \
+ double qhalf_w, qhalf_i, qhalf_j, qhalf_k; \
+ qhalf_w = quat_w + 0.5*dtq * wq_0; \
+ qhalf_i = quat_i + 0.5*dtq * wq_1; \
+ qhalf_j = quat_j + 0.5*dtq * wq_2; \
+ qhalf_k = quat_k + 0.5*dtq * wq_3; \
+ ME_qnormalize(qhalf); \
+ \
+ ME_mq_to_omega(angmom,qhalf,i0,i1,i2,omega); \
+ wq_0 = -omega_0*qhalf_i - omega_1*qhalf_j - omega_2*qhalf_k; \
+ wq_1 = qhalf_w*omega_0 + omega_1*qhalf_k - omega_2*qhalf_j; \
+ wq_2 = qhalf_w*omega_1 + omega_2*qhalf_i - omega_0*qhalf_k; \
+ wq_3 = qhalf_w*omega_2 + omega_0*qhalf_j - omega_1*qhalf_i; \
+ \
+ qhalf_w += 0.5*dtq * wq_0; \
+ qhalf_i += 0.5*dtq * wq_1; \
+ qhalf_j += 0.5*dtq * wq_2; \
+ qhalf_k += 0.5*dtq * wq_3; \
+ ME_qnormalize(qhalf); \
+ \
+ quat_w = 2.0*qhalf_w - qfull_w; \
+ quat_i = 2.0*qhalf_i - qfull_i; \
+ quat_j = 2.0*qhalf_j - qfull_j; \
+ quat_k = 2.0*qhalf_k - qfull_k; \
+ ME_qnormalize(quat); \
+ \
+ quatin[0] = quat_w; \
+ quatin[1] = quat_i; \
+ quatin[2] = quat_j; \
+ quatin[3] = quat_k; \
}
#endif
diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp
index 194b9a5f97d2dc515e7198f89bd1a58fd087e988..c5574a78c7a59703fee558dd2e8a910f7e02048f 100644
--- a/src/USER-INTEL/nbin_intel.cpp
+++ b/src/USER-INTEL/nbin_intel.cpp
@@ -51,11 +51,11 @@ NBinIntel::~NBinIntel() {
const int * bins = this->bins;
const int * _atombin = this->_atombin;
const int * _binpacked = this->_binpacked;
- #pragma offload_transfer target(mic:_cop) \
+ #pragma offload_transfer target(mic:_cop) \
nocopy(binhead,bins,_atombin,_binpacked:alloc_if(0) free_if(1))
}
#endif
-}
+}
/* ----------------------------------------------------------------------
setup for bin_atoms()
@@ -70,8 +70,8 @@ void NBinIntel::bin_atoms_setup(int nall)
#ifdef _LMP_INTEL_OFFLOAD
if (_offload_alloc) {
const int * binhead = this->binhead;
- #pragma offload_transfer target(mic:_cop) \
- nocopy(binhead:alloc_if(0) free_if(1))
+ #pragma offload_transfer target(mic:_cop) \
+ nocopy(binhead:alloc_if(0) free_if(1))
}
#endif
@@ -98,8 +98,8 @@ void NBinIntel::bin_atoms_setup(int nall)
const int * bins = this->bins;
const int * _atombin = this->_atombin;
const int * _binpacked = this->_binpacked;
- #pragma offload_transfer target(mic:_cop) \
- nocopy(bins,_atombin,_binpacked:alloc_if(0) free_if(1))
+ #pragma offload_transfer target(mic:_cop) \
+ nocopy(bins,_atombin,_binpacked:alloc_if(0) free_if(1))
}
#endif
memory->destroy(bins);
@@ -157,10 +157,10 @@ void NBinIntel::bin_atoms(IntelBuffers<flt_t,acc_t> * buffers) {
const flt_t dx = (INTEL_BIGP - bboxhi[0]);
const flt_t dy = (INTEL_BIGP - bboxhi[1]);
const flt_t dz = (INTEL_BIGP - bboxhi[2]);
- if (dx * dx + dy * dy + dz * dz <
- static_cast<flt_t>(neighbor->cutneighmaxsq))
+ if (dx * dx + dy * dy + dz * dz <
+ static_cast<flt_t>(neighbor->cutneighmaxsq))
error->one(FLERR,
- "Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
+ "Intel package expects no atoms within cutoff of {1e15,1e15,1e15}.");
}
// ---------- Grow and cast/pack buffers -------------
@@ -174,14 +174,16 @@ void NBinIntel::bin_atoms(IntelBuffers<flt_t,acc_t> * buffers) {
biga.w = 1;
buffers->get_x()[nall] = biga;
- const int nthreads = comm->nthreads;
+ int nthreads;
+ if (comm->nthreads > INTEL_HTHREADS) nthreads = comm->nthreads;
+ else nthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(buffers)
+ #pragma omp parallel if(nthreads > INTEL_HTHREADS)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
- sizeof(ATOM_T));
+ sizeof(ATOM_T));
buffers->thr_pack(ifrom, ito, 0);
}
_fix->stop_watch(TIME_PACK);
diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp
index 1ec93bf11385d55c46e3f422dee569c2f82cb1a4..06c10c080fd9e506760c0d1e66c93ff76233ee7c 100644
--- a/src/USER-INTEL/npair_full_bin_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_intel.cpp
@@ -70,483 +70,62 @@ fbi(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
#endif
buffers->grow_list(list, atom->nlocal, comm->nthreads, off_end,
- _fix->nbor_pack_width());
+ _fix->nbor_pack_width());
int need_ic = 0;
if (atom->molecular)
dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
- neighbor->cutneighmax);
+ neighbor->cutneighmax);
#ifdef _LMP_INTEL_OFFLOAD
- if (need_ic) {
- if (offload_noghost) {
- fbi<flt_t,acc_t,1,1>(1, list, buffers, 0, off_end);
- fbi<flt_t,acc_t,1,1>(0, list, buffers, host_start, nlocal, off_end);
+ if (_fix->three_body_neighbor()) {
+ if (need_ic) {
+ if (offload_noghost) {
+ bin_newton<flt_t,acc_t,1,1,1,0,1>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,1,1,0,1>(0, list, buffers, host_start, nlocal, off_end);
+ } else {
+ bin_newton<flt_t,acc_t,0,1,1,0,1>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,1,1,0,1>(0, list, buffers, host_start, nlocal);
+ }
} else {
- fbi<flt_t,acc_t,0,1>(1, list, buffers, 0, off_end);
- fbi<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+ if (offload_noghost) {
+ bin_newton<flt_t,acc_t,1,0,1,0,1>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,0,1,0,1>(0, list, buffers, host_start, nlocal, off_end);
+ } else {
+ bin_newton<flt_t,acc_t,0,0,1,0,1>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,0,1,0,1>(0, list, buffers, host_start, nlocal);
+ }
}
} else {
- if (offload_noghost) {
- fbi<flt_t,acc_t,1,0>(1, list, buffers, 0, off_end);
- fbi<flt_t,acc_t,1,0>(0, list, buffers, host_start, nlocal, off_end);
+ if (need_ic) {
+ if (offload_noghost) {
+ bin_newton<flt_t,acc_t,1,1,1,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,1,1,0,0>(0, list, buffers, host_start, nlocal, off_end);
+ } else {
+ bin_newton<flt_t,acc_t,0,1,1,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,1,1,0,0>(0, list, buffers, host_start, nlocal);
+ }
} else {
- fbi<flt_t,acc_t,0,0>(1, list, buffers, 0, off_end);
- fbi<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
+ if (offload_noghost) {
+ bin_newton<flt_t,acc_t,1,0,1,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,0,1,0,0>(0, list, buffers, host_start, nlocal, off_end);
+ } else {
+ bin_newton<flt_t,acc_t,0,0,1,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,0,1,0,0>(0, list, buffers, host_start, nlocal);
+ }
}
}
#else
- if (need_ic)
- fbi<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
- else
- fbi<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
- #endif
-}
-
-template <class flt_t, class acc_t, int offload_noghost, int need_ic>
-void NPairFullBinIntel::
-fbi(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
- const int astart, const int aend, const int offload_end) {
-
- if (aend-astart == 0) return;
-
- const int nall = atom->nlocal + atom->nghost;
- int pad = 1;
- int nall_t = nall;
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost && offload) nall_t = atom->nlocal;
- #endif
-
- const int pack_width = _fix->nbor_pack_width();
- const int pad_width = pad;
-
- const ATOM_T * _noalias const x = buffers->get_x();
- int * _noalias const firstneigh = buffers->firstneigh(list);
- const int e_nall = nall_t;
-
- const int molecular = atom->molecular;
- int *ns = NULL;
- tagint *s = NULL;
- int tag_size = 0, special_size;
- if (buffers->need_tag()) tag_size = e_nall;
- if (molecular) {
- s = atom->special[0];
- ns = atom->nspecial[0];
- special_size = aend;
+ if (_fix->three_body_neighbor()) {
+ if (need_ic)
+ bin_newton<flt_t,acc_t,0,1,1,0,1>(0, list, buffers, host_start, nlocal);
+ else
+ bin_newton<flt_t,acc_t,0,0,1,0,1>(0, list, buffers, host_start, nlocal);
} else {
- s = &buffers->_special_holder;
- ns = &buffers->_nspecial_holder;
- special_size = 0;
+ if (need_ic)
+ bin_newton<flt_t,acc_t,0,1,1,0,0>(0, list, buffers, host_start, nlocal);
+ else
+ bin_newton<flt_t,acc_t,0,0,1,0,0>(0, list, buffers, host_start, nlocal);
}
- const tagint * _noalias const special = s;
- const int * _noalias const nspecial = ns;
- const int maxspecial = atom->maxspecial;
- const tagint * _noalias const tag = atom->tag;
-
- int * _noalias const ilist = list->ilist;
- int * _noalias numneigh = list->numneigh;
- int * _noalias const cnumneigh = buffers->cnumneigh(list);
- const int nstencil = this->nstencil;
- const int * _noalias const stencil = this->stencil;
- const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
- const int ntypes = atom->ntypes + 1;
- const int nlocal = atom->nlocal;
-
- #ifndef _LMP_INTEL_OFFLOAD
- int * const mask = atom->mask;
- tagint * const molecule = atom->molecule;
- #endif
-
- int tnum;
- int *overflow;
- double *timer_compute;
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- timer_compute = _fix->off_watch_neighbor();
- tnum = buffers->get_off_threads();
- overflow = _fix->get_off_overflow_flag();
- _fix->stop_watch(TIME_HOST_NEIGHBOR);
- _fix->start_watch(TIME_OFFLOAD_LATENCY);
- } else
- #endif
- {
- tnum = comm->nthreads;
- overflow = _fix->get_overflow_flag();
- }
- const int nthreads = tnum;
- const int maxnbors = buffers->get_max_nbors();
- int * _noalias const atombin = buffers->get_atombin();
- const int * _noalias const binpacked = buffers->get_binpacked();
-
- const int xperiodic = domain->xperiodic;
- const int yperiodic = domain->yperiodic;
- const int zperiodic = domain->zperiodic;
- const flt_t xprd_half = domain->xprd_half;
- const flt_t yprd_half = domain->yprd_half;
- const flt_t zprd_half = domain->zprd_half;
-
- #ifdef _LMP_INTEL_OFFLOAD
- const int * _noalias const binhead = this->binhead;
- const int * _noalias const bins = this->bins;
- const int cop = _fix->coprocessor_number();
- const int separate_buffers = _fix->separate_buffers();
- #pragma offload target(mic:cop) if(offload) \
- in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
- in(tag:length(tag_size) alloc_if(0) free_if(0)) \
- in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
- in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
- in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
- in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
- in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
- in(firstneigh:length(0) alloc_if(0) free_if(0)) \
- in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
- out(numneigh:length(0) alloc_if(0) free_if(0)) \
- in(ilist:length(0) alloc_if(0) free_if(0)) \
- in(atombin:length(aend) alloc_if(0) free_if(0)) \
- in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
- in(maxnbors,nthreads,maxspecial,nstencil,e_nall,offload,pack_width) \
- in(offload_end,separate_buffers,astart, aend, nlocal, molecular, ntypes) \
- in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
- out(overflow:length(5) alloc_if(0) free_if(0)) \
- out(timer_compute:length(1) alloc_if(0) free_if(0)) \
- signal(tag)
- #endif
- {
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime();
- #endif
-
- #ifdef _LMP_INTEL_OFFLOAD
- overflow[LMP_LOCAL_MIN] = astart;
- overflow[LMP_LOCAL_MAX] = aend - 1;
- overflow[LMP_GHOST_MIN] = e_nall;
- overflow[LMP_GHOST_MAX] = -1;
- #endif
-
- int nstencilp = 0;
- int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
- for (int k = 0; k < nstencil; k++) {
- binstart[nstencilp] = stencil[k];
- int end = stencil[k] + 1;
- for (int kk = k + 1; kk < nstencil; kk++) {
- if (stencil[kk-1]+1 == stencil[kk]) {
- end++;
- k++;
- } else break;
- }
- binend[nstencilp] = end;
- nstencilp++;
- }
-
- #if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(numneigh, overflow, nstencilp, binstart, binend)
- #endif
- {
- #ifdef _LMP_INTEL_OFFLOAD
- int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
- #endif
-
- const int num = aend - astart;
- int tid, ifrom, ito;
-
- IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, pack_width);
- ifrom += astart;
- ito += astart;
- int e_ito = ito;
- if (ito == num) {
- int imod = ito % pack_width;
- if (imod) e_ito += pack_width - imod;
- }
- const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
- int which;
- int pack_offset = maxnbors * pack_width;
- int ct = (ifrom + tid * 2) * maxnbors;
- int *neighptr = firstneigh + ct;
- const int obound = pack_offset + maxnbors * 2;
-
- int max_chunk = 0;
- int lane = 0;
- for (int i = ifrom; i < ito; i++) {
- const flt_t xtmp = x[i].x;
- const flt_t ytmp = x[i].y;
- const flt_t ztmp = x[i].z;
- const int itype = x[i].w;
- const tagint itag = tag[i];
- const int ioffset = ntypes * itype;
-
- const int ibin = atombin[i];
- int raw_count = pack_offset;
-
- // loop over all atoms in surrounding bins in stencil including self
- // skip i = j
- if (exclude) {
- for (int k = 0; k < nstencilp; k++) {
- const int bstart = binhead[ibin + binstart[k]];
- const int bend = binhead[ibin + binend[k]];
- #ifndef _LMP_INTEL_OFFLOAD
- #ifdef INTEL_VMASK
- #pragma simd
- #endif
- #endif
- for (int jj = bstart; jj < bend; jj++) {
- int j = binpacked[jj];
-
- if (i == j) j=e_nall;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost) {
- if (j < nlocal) {
- if (i < offload_end) continue;
- } else if (offload) continue;
- }
- #endif
-
- #ifndef _LMP_INTEL_OFFLOAD
- const int jtype = x[j].w;
- if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
- #endif
-
- neighptr[raw_count++] = j;
- }
- }
- } else {
- for (int k = 0; k < nstencilp; k++) {
- const int bstart = binhead[ibin + binstart[k]];
- const int bend = binhead[ibin + binend[k]];
- #ifndef _LMP_INTEL_OFFLOAD
- #ifdef INTEL_VMASK
- #pragma simd
- #endif
- #endif
- for (int jj = bstart; jj < bend; jj++) {
- int j = binpacked[jj];
-
- if (i == j) j=e_nall;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost) {
- if (j < nlocal) {
- if (i < offload_end) continue;
- } else if (offload) continue;
- }
- #endif
-
- neighptr[raw_count++] = j;
- }
- }
- }
-
- if (raw_count > obound) *overflow = 1;
-
- #if defined(LMP_SIMD_COMPILER)
- #ifdef _LMP_INTEL_OFFLOAD
- int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
- #if __INTEL_COMPILER+0 > 1499
- #pragma vector aligned
- #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
- #endif
- #else
- #pragma vector aligned
- #pragma simd
- #endif
- #endif
- for (int u = pack_offset; u < raw_count; u++) {
- int j = neighptr[u];
- const flt_t delx = xtmp - x[j].x;
- const flt_t dely = ytmp - x[j].y;
- const flt_t delz = ztmp - x[j].z;
- const int jtype = x[j].w;
- const flt_t rsq = delx * delx + dely * dely + delz * delz;
- if (rsq > cutneighsq[ioffset + jtype])
- neighptr[u] = e_nall;
- else {
- if (need_ic) {
- int no_special;
- ominimum_image_check(no_special, delx, dely, delz);
- if (no_special)
- neighptr[u] = -j - 1;
- }
- #ifdef _LMP_INTEL_OFFLOAD
- if (j < nlocal) {
- if (j < vlmin) vlmin = j;
- if (j > vlmax) vlmax = j;
- } else {
- if (j < vgmin) vgmin = j;
- if (j > vgmax) vgmax = j;
- }
- #endif
- }
- }
- #ifdef _LMP_INTEL_OFFLOAD
- lmin = MIN(lmin,vlmin);
- gmin = MIN(gmin,vgmin);
- lmax = MAX(lmax,vlmax);
- gmax = MAX(gmax,vgmax);
- #endif
-
- int n = lane, n2 = pack_offset;
- for (int u = pack_offset; u < raw_count; u++) {
- const int j = neighptr[u];
- int pj = j;
- if (pj < e_nall) {
- if (need_ic)
- if (pj < 0) pj = -pj - 1;
-
- const int jtag = tag[pj];
- int flist = 0;
- if (itag > jtag) {
- if ((itag+jtag) % 2 == 0) flist = 1;
- } else if (itag < jtag) {
- if ((itag+jtag) % 2 == 1) flist = 1;
- } else {
- if (x[pj].z < ztmp) flist = 1;
- else if (x[pj].z == ztmp && x[pj].y < ytmp) flist = 1;
- else if (x[pj].z == ztmp && x[pj].y == ytmp && x[pj].x < xtmp)
- flist = 1;
- }
- if (flist) {
- neighptr[n2++] = j;
- } else {
- neighptr[n] = j;
- n += pack_width;
- }
- }
- }
- int ns = (n - lane) / pack_width;
- atombin[i] = ns;
- for (int u = pack_offset; u < n2; u++) {
- neighptr[n] = neighptr[u];
- n += pack_width;
- }
-
- ilist[i] = i;
- cnumneigh[i] = ct + lane;
- ns += n2 - pack_offset;
- numneigh[i] = ns;
-
- if (ns > max_chunk) max_chunk = ns;
- lane++;
- if (lane == pack_width) {
- ct += max_chunk * pack_width;
- const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
- const int edge = (ct % alignb);
- if (edge) ct += alignb - edge;
- neighptr = firstneigh + ct;
- max_chunk = 0;
- pack_offset = maxnbors * pack_width;
- lane = 0;
- if (ct + obound > list_size) {
- if (i < ito - 1) {
- *overflow = 1;
- ct = (ifrom + tid * 2) * maxnbors;
- }
- }
- }
- }
-
- if (*overflow == 1)
- for (int i = ifrom; i < ito; i++)
- numneigh[i] = 0;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (separate_buffers) {
- #if defined(_OPENMP)
- #pragma omp critical
- #endif
- {
- if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
- if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
- if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
- if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
- }
- #pragma omp barrier
- }
-
- int ghost_offset = 0, nall_offset = e_nall;
- if (separate_buffers) {
- int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
- if (nghost < 0) nghost = 0;
- if (offload) {
- ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
- nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
- } else {
- ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
- nall_offset = nlocal + nghost;
- }
- }
- #endif
-
- if (molecular) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
-
- const int trip = jnum * pack_width;
- for (int jj = 0; jj < trip; jj+=pack_width) {
- const int j = jlist[jj];
- if (need_ic && j < 0) {
- which = 0;
- jlist[jj] = -j - 1;
- } else
- ofind_special(which, special, nspecial, i, tag[j]);
- #ifdef _LMP_INTEL_OFFLOAD
- if (j >= nlocal) {
- if (j == e_nall)
- jlist[jj] = nall_offset;
- else if (which)
- jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
- else jlist[jj]-=ghost_offset;
- } else
- #endif
- if (which) jlist[jj] = j ^ (which << SBBITS);
- }
- }
- }
- #ifdef _LMP_INTEL_OFFLOAD
- else if (separate_buffers) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- int jj = 0;
- for (jj = 0; jj < jnum; jj++) {
- if (jlist[jj] >= nlocal) {
- if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
- else jlist[jj] -= ghost_offset;
- }
- }
- }
- }
- #endif
- } // end omp
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime() - *timer_compute;
- #endif
- } // end offload
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- _fix->stop_watch(TIME_OFFLOAD_LATENCY);
- _fix->start_watch(TIME_HOST_NEIGHBOR);
- for (int n = 0; n < aend; n++) {
- ilist[n] = n;
- numneigh[n] = 0;
- }
- } else {
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
- if (separate_buffers) {
- _fix->start_watch(TIME_PACK);
- _fix->set_neighbor_host_sizes();
- buffers->pack_sep_from_single(_fix->host_min_local(),
- _fix->host_used_local(),
- _fix->host_min_ghost(),
- _fix->host_used_ghost());
- _fix->stop_watch(TIME_PACK);
- }
- }
- #else
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
#endif
}
diff --git a/src/USER-INTEL/npair_full_bin_intel.h b/src/USER-INTEL/npair_full_bin_intel.h
index 608bd0f5ddabaac02148386733c274369f7b5a3c..0f8a27b3b42b1dedf8c1b517e8be70233a8618f1 100644
--- a/src/USER-INTEL/npair_full_bin_intel.h
+++ b/src/USER-INTEL/npair_full_bin_intel.h
@@ -15,7 +15,7 @@
NPairStyle(full/bin/intel,
NPairFullBinIntel,
- NP_FULL | NP_BIN | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI |
+ NP_FULL | NP_BIN | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI |
NP_INTEL)
#else
@@ -36,9 +36,6 @@ class NPairFullBinIntel : public NPairIntel {
private:
template <class flt_t, class acc_t>
void fbi(NeighList *, IntelBuffers<flt_t,acc_t> *);
- template <class flt_t, class acc_t, int, int>
- void fbi(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int,
- const int, const int offload_end = 0);
};
}
diff --git a/src/USER-INTEL/npair_half_bin_newtoff_intel.cpp b/src/USER-INTEL/npair_half_bin_newtoff_intel.cpp
deleted file mode 100644
index 1fcc3f0759b606d4d58d72f2ea08c02732d72601..0000000000000000000000000000000000000000
--- a/src/USER-INTEL/npair_half_bin_newtoff_intel.cpp
+++ /dev/null
@@ -1,451 +0,0 @@
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
- Contributing author: W. Michael Brown (Intel)
-------------------------------------------------------------------------- */
-
-#include "npair_half_bin_newtoff_intel.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "atom.h"
-#include "comm.h"
-#include "group.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-NPairHalfBinNewtoffIntel::NPairHalfBinNewtoffIntel(LAMMPS *lmp) :
- NPairIntel(lmp) {}
-
-/* ----------------------------------------------------------------------
- binned neighbor list construction with partial Newton's 3rd law
- each owned atom i checks own bin and other bins in stencil
- pair stored once if i,j are both owned and i < j
- pair stored by me if j is ghost (also stored by proc owning j)
-------------------------------------------------------------------------- */
-
-void NPairHalfBinNewtoffIntel::build(NeighList *list)
-{
- if (nstencil > INTEL_MAX_STENCIL_CHECK)
- error->all(FLERR, "Too many neighbor bins for USER-INTEL package.");
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (exclude)
- error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
- #endif
-
- if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
- hbnni(list, _fix->get_mixed_buffers());
- else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
- hbnni(list, _fix->get_double_buffers());
- else
- hbnni(list, _fix->get_single_buffers());
-
- _fix->stop_watch(TIME_HOST_NEIGHBOR);
-}
-
-template <class flt_t, class acc_t>
-void NPairHalfBinNewtoffIntel::
-hbnni(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
- const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
- list->inum = nlocal;
-
- const int off_end = _fix->offload_end_neighbor();
- int host_start = off_end;;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (off_end) grow_stencil();
- if (_fix->full_host_list()) host_start = 0;
- #endif
-
- buffers->grow_list(list, atom->nlocal, comm->nthreads, off_end);
-
- int need_ic = 0;
- if (atom->molecular)
- dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
- neighbor->cutneighmax);
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (need_ic) {
- hbnni<flt_t,acc_t,1>(1, list, buffers, 0, off_end);
- hbnni<flt_t,acc_t,1>(0, list, buffers, host_start, nlocal);
- } else {
- hbnni<flt_t,acc_t,0>(1, list, buffers, 0, off_end);
- hbnni<flt_t,acc_t,0>(0, list, buffers, host_start, nlocal);
- }
- #else
- if (need_ic)
- hbnni<flt_t,acc_t,1>(0, list, buffers, host_start, nlocal);
- else
- hbnni<flt_t,acc_t,0>(0, list, buffers, host_start, nlocal);
- #endif
-}
-
-template <class flt_t, class acc_t, int need_ic>
-void NPairHalfBinNewtoffIntel::
-hbnni(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
- const int astart, const int aend) {
-
- if (aend-astart == 0) return;
-
- const int nall = atom->nlocal + atom->nghost;
- int pad = 1;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- if (INTEL_MIC_NBOR_PAD > 1)
- pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- } else
- #endif
- if (INTEL_NBOR_PAD > 1)
- pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- const int pad_width = pad;
-
- const ATOM_T * _noalias const x = buffers->get_x();
- int * _noalias const firstneigh = buffers->firstneigh(list);
-
- const int molecular = atom->molecular;
- int *ns = NULL;
- tagint *s = NULL;
- int tag_size = 0, special_size;
- if (buffers->need_tag()) tag_size = nall;
- if (molecular) {
- s = atom->special[0];
- ns = atom->nspecial[0];
- special_size = aend;
- } else {
- s = &buffers->_special_holder;
- ns = &buffers->_nspecial_holder;
- special_size = 0;
- }
- const tagint * _noalias const special = s;
- const int * _noalias const nspecial = ns;
- const int maxspecial = atom->maxspecial;
- const tagint * _noalias const tag = atom->tag;
-
- int * _noalias const ilist = list->ilist;
- int * _noalias numneigh = list->numneigh;
- int * _noalias const cnumneigh = buffers->cnumneigh(list);
- const int nstencil = this->nstencil;
- const int * _noalias const stencil = this->stencil;
- const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
- const int ntypes = atom->ntypes + 1;
- const int nlocal = atom->nlocal;
-
- #ifndef _LMP_INTEL_OFFLOAD
- int * const mask = atom->mask;
- tagint * const molecule = atom->molecule;
- #endif
-
- int tnum;
- int *overflow;
- double *timer_compute;
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- timer_compute = _fix->off_watch_neighbor();
- tnum = buffers->get_off_threads();
- overflow = _fix->get_off_overflow_flag();
- _fix->stop_watch(TIME_HOST_NEIGHBOR);
- _fix->start_watch(TIME_OFFLOAD_LATENCY);
- } else
- #endif
- {
- tnum = comm->nthreads;
- overflow = _fix->get_overflow_flag();
- }
- const int nthreads = tnum;
- const int maxnbors = buffers->get_max_nbors();
- int * _noalias const atombin = buffers->get_atombin();
- const int * _noalias const binpacked = buffers->get_binpacked();
-
- const int xperiodic = domain->xperiodic;
- const int yperiodic = domain->yperiodic;
- const int zperiodic = domain->zperiodic;
- const flt_t xprd_half = domain->xprd_half;
- const flt_t yprd_half = domain->yprd_half;
- const flt_t zprd_half = domain->zprd_half;
-
- #ifdef _LMP_INTEL_OFFLOAD
- const int * _noalias const binhead = this->binhead;
- const int * _noalias const bins = this->bins;
- const int cop = _fix->coprocessor_number();
- const int separate_buffers = _fix->separate_buffers();
- #pragma offload target(mic:cop) if(offload) \
- in(x:length(nall+1) alloc_if(0) free_if(0)) \
- in(tag:length(tag_size) alloc_if(0) free_if(0)) \
- in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
- in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
- in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
- in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
- in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
- in(firstneigh:length(0) alloc_if(0) free_if(0)) \
- in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
- out(numneigh:length(0) alloc_if(0) free_if(0)) \
- in(ilist:length(0) alloc_if(0) free_if(0)) \
- in(atombin:length(aend) alloc_if(0) free_if(0)) \
- in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
- in(maxnbors,nthreads,maxspecial,nstencil,pad_width,offload,nall) \
- in(separate_buffers, astart, aend, nlocal, molecular, ntypes) \
- in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
- out(overflow:length(5) alloc_if(0) free_if(0)) \
- out(timer_compute:length(1) alloc_if(0) free_if(0)) \
- signal(tag)
- #endif
- {
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime();
- #endif
-
- #ifdef _LMP_INTEL_OFFLOAD
- overflow[LMP_LOCAL_MIN] = astart;
- overflow[LMP_LOCAL_MAX] = aend - 1;
- overflow[LMP_GHOST_MIN] = nall;
- overflow[LMP_GHOST_MAX] = -1;
- #endif
-
- int nstencilp = 0;
- int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
- for (int k = 0; k < nstencil; k++) {
- binstart[nstencilp] = stencil[k];
- int end = stencil[k] + 1;
- for (int kk = k + 1; kk < nstencil; kk++) {
- if (stencil[kk-1]+1 == stencil[kk]) {
- end++;
- k++;
- } else break;
- }
- binend[nstencilp] = end;
- nstencilp++;
- }
-
- #if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(numneigh, overflow, nstencilp, binstart, binend)
- #endif
- {
- #ifdef _LMP_INTEL_OFFLOAD
- int lmin = nall, lmax = -1, gmin = nall, gmax = -1;
- #endif
-
- const int num = aend - astart;
- int tid, ifrom, ito;
- IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
- ifrom += astart;
- ito += astart;
-
- int which;
-
- const int list_size = (ito + tid + 1) * maxnbors;
- int ct = (ifrom + tid) * maxnbors;
- int *neighptr = firstneigh + ct;
-
- for (int i = ifrom; i < ito; i++) {
- int j, k, n, n2, itype, jtype, ibin;
- double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
-
- n = 0;
- n2 = maxnbors;
-
- xtmp = x[i].x;
- ytmp = x[i].y;
- ztmp = x[i].z;
- itype = x[i].w;
- const int ioffset = ntypes*itype;
-
- // loop over all atoms in other bins in stencil including self
- // only store pair if i < j
- // stores own/own pairs only once
- // stores own/ghost pairs on both procs
-
- ibin = atombin[i];
-
- for (k = 0; k < nstencilp; k++) {
- const int bstart = binhead[ibin + binstart[k]];
- const int bend = binhead[ibin + binend[k]];
- for (int jj = bstart; jj < bend; jj++) {
- const int j = binpacked[jj];
- if (j <= i) continue;
-
- jtype = x[j].w;
- #ifndef _LMP_INTEL_OFFLOAD
- if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
- #endif
-
- delx = xtmp - x[j].x;
- dely = ytmp - x[j].y;
- delz = ztmp - x[j].z;
- rsq = delx * delx + dely * dely + delz * delz;
- if (rsq <= cutneighsq[ioffset + jtype]) {
- if (j < nlocal) {
- if (need_ic) {
- int no_special;
- ominimum_image_check(no_special, delx, dely, delz);
- if (no_special)
- neighptr[n++] = -j - 1;
- else
- neighptr[n++] = j;
- } else
- neighptr[n++] = j;
- #ifdef _LMP_INTEL_OFFLOAD
- if (j < lmin) lmin = j;
- if (j > lmax) lmax = j;
- #endif
- } else {
- if (need_ic) {
- int no_special;
- ominimum_image_check(no_special, delx, dely, delz);
- if (no_special)
- neighptr[n2++] = -j - 1;
- else
- neighptr[n2++] = j;
- } else
- neighptr[n2++] = j;
- #ifdef _LMP_INTEL_OFFLOAD
- if (j < gmin) gmin = j;
- if (j > gmax) gmax = j;
- #endif
- }
- }
- }
- }
- ilist[i] = i;
-
- cnumneigh[i] = ct;
- if (n > maxnbors) *overflow = 1;
- for (k = maxnbors; k < n2; k++) neighptr[n++] = neighptr[k];
-
- const int edge = (n % pad_width);
- if (edge) {
- const int pad_end = n + (pad_width - edge);
- #if defined(LMP_SIMD_COMPILER)
- #pragma loop_count min=1, max=15, avg=8
- #endif
- for ( ; n < pad_end; n++)
- neighptr[n] = nall;
- }
- numneigh[i] = n;
- while((n % (INTEL_DATA_ALIGN / sizeof(int))) != 0) n++;
- ct += n;
- neighptr += n;
- if (ct + n + maxnbors > list_size) {
- *overflow = 1;
- ct = (ifrom + tid) * maxnbors;
- }
- }
-
- if (*overflow == 1)
- for (int i = ifrom; i < ito; i++)
- numneigh[i] = 0;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (separate_buffers) {
- #if defined(_OPENMP)
- #pragma omp critical
- #endif
- {
- if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
- if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
- if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
- if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
- }
- #pragma omp barrier
- }
-
- int ghost_offset = 0, nall_offset = nall;
- if (separate_buffers) {
- int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
- if (nghost < 0) nghost = 0;
- if (offload) {
- ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
- nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
- } else {
- ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
- nall_offset = nlocal + nghost;
- }
- }
- #endif
-
- if (molecular) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- for (int jj = 0; jj < jnum; jj++) {
- const int j = jlist[jj];
- if (need_ic && j < 0) {
- which = 0;
- jlist[jj] = -j - 1;
- } else
- ofind_special(which, special, nspecial, i, tag[j]);
- #ifdef _LMP_INTEL_OFFLOAD
- if (j >= nlocal) {
- if (j == nall)
- jlist[jj] = nall_offset;
- else if (which)
- jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
- else jlist[jj]-=ghost_offset;
- } else
- #endif
- if (which) jlist[jj] = j ^ (which << SBBITS);
- }
- }
- }
- #ifdef _LMP_INTEL_OFFLOAD
- else if (separate_buffers) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- int jj = 0;
- for (jj = 0; jj < jnum; jj++)
- if (jlist[jj] >= nlocal) break;
- while (jj < jnum) {
- if (jlist[jj] == nall) jlist[jj] = nall_offset;
- else jlist[jj] -= ghost_offset;
- jj++;
- }
- }
- }
- #endif
- } // end omp
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime() - *timer_compute;
- #endif
- } // end offload
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- _fix->stop_watch(TIME_OFFLOAD_LATENCY);
- _fix->start_watch(TIME_HOST_NEIGHBOR);
- for (int n = 0; n < aend; n++) {
- ilist[n] = n;
- numneigh[n] = 0;
- }
- } else {
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
- if (separate_buffers) {
- _fix->start_watch(TIME_PACK);
- _fix->set_neighbor_host_sizes();
- buffers->pack_sep_from_single(_fix->host_min_local(),
- _fix->host_used_local(),
- _fix->host_min_ghost(),
- _fix->host_used_ghost());
- _fix->stop_watch(TIME_PACK);
- }
- }
- #else
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
- #endif
-}
diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
index 5584f962e95862718289a1bc6cb1d240ec252f00..c761557097cf96b677dc20a355a94e186ac5d8c5 100644
--- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
@@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NPairHalfBinNewtonIntel::NPairHalfBinNewtonIntel(LAMMPS *lmp) :
+NPairHalfBinNewtonIntel::NPairHalfBinNewtonIntel(LAMMPS *lmp) :
NPairIntel(lmp) {}
/* ----------------------------------------------------------------------
@@ -75,536 +75,32 @@ hbni(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
int need_ic = 0;
if (atom->molecular)
dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
- neighbor->cutneighmax);
+ neighbor->cutneighmax);
#ifdef _LMP_INTEL_OFFLOAD
if (need_ic) {
if (offload_noghost) {
- hbni<flt_t,acc_t,1,1>(1, list, buffers, 0, off_end);
- hbni<flt_t,acc_t,1,1>(0, list, buffers, host_start, nlocal, off_end);
+ bin_newton<flt_t,acc_t,1,1,0,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,1,0,0,0>(0, list, buffers, host_start, nlocal,
+ off_end);
} else {
- hbni<flt_t,acc_t,0,1>(1, list, buffers, 0, off_end);
- hbni<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+ bin_newton<flt_t,acc_t,0,1,0,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,1,0,0,0>(0, list, buffers, host_start, nlocal);
}
} else {
if (offload_noghost) {
- hbni<flt_t,acc_t,1,0>(1, list, buffers, 0, off_end);
- hbni<flt_t,acc_t,1,0>(0, list, buffers, host_start, nlocal, off_end);
+ bin_newton<flt_t,acc_t,1,0,0,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,0,0,0,0>(0, list, buffers, host_start, nlocal,
+ off_end);
} else {
- hbni<flt_t,acc_t,0,0>(1, list, buffers, 0, off_end);
- hbni<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
+ bin_newton<flt_t,acc_t,0,0,0,0,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,0,0,0,0>(0, list, buffers, host_start, nlocal);
}
}
#else
- if (need_ic)
- hbni<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+ if (need_ic)
+ bin_newton<flt_t,acc_t,0,1,0,0,0>(0, list, buffers, host_start, nlocal);
else
- hbni<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
- #endif
-}
-
-template <class flt_t, class acc_t, int offload_noghost, int need_ic>
-void NPairHalfBinNewtonIntel::
-hbni(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
- const int astart, const int aend, const int offload_end) {
-
- if (aend-astart == 0) return;
-
- const int nall = atom->nlocal + atom->nghost;
- int pad = 1;
- int nall_t = nall;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost && offload) nall_t = atom->nlocal;
- if (offload) {
- if (INTEL_MIC_NBOR_PAD > 1)
- pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- } else
- #endif
- if (INTEL_NBOR_PAD > 1)
- pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- const int pad_width = pad;
-
- const ATOM_T * _noalias const x = buffers->get_x();
- int * _noalias const firstneigh = buffers->firstneigh(list);
- const int e_nall = nall_t;
-
- const int molecular = atom->molecular;
- int *ns = NULL;
- tagint *s = NULL;
- int tag_size = 0, special_size;
- if (buffers->need_tag()) tag_size = e_nall;
- if (molecular) {
- s = atom->special[0];
- ns = atom->nspecial[0];
- special_size = aend;
- } else {
- s = &buffers->_special_holder;
- ns = &buffers->_nspecial_holder;
- special_size = 0;
- }
- const tagint * _noalias const special = s;
- const int * _noalias const nspecial = ns;
- const int maxspecial = atom->maxspecial;
- const tagint * _noalias const tag = atom->tag;
-
- int * _noalias const ilist = list->ilist;
- int * _noalias numneigh = list->numneigh;
- int * _noalias const cnumneigh = buffers->cnumneigh(list);
- const int nstencil = this->nstencil;
- const int * _noalias const stencil = this->stencil;
- const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
- const int ntypes = atom->ntypes + 1;
- const int nlocal = atom->nlocal;
-
- #ifndef _LMP_INTEL_OFFLOAD
- int * const mask = atom->mask;
- tagint * const molecule = atom->molecule;
- #endif
-
- int tnum;
- int *overflow;
- double *timer_compute;
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- timer_compute = _fix->off_watch_neighbor();
- tnum = buffers->get_off_threads();
- overflow = _fix->get_off_overflow_flag();
- _fix->stop_watch(TIME_HOST_NEIGHBOR);
- _fix->start_watch(TIME_OFFLOAD_LATENCY);
- } else
- #endif
- {
- tnum = comm->nthreads;
- overflow = _fix->get_overflow_flag();
- }
- const int nthreads = tnum;
- const int maxnbors = buffers->get_max_nbors();
- int * _noalias const atombin = buffers->get_atombin();
- const int * _noalias const binpacked = buffers->get_binpacked();
-
- const int xperiodic = domain->xperiodic;
- const int yperiodic = domain->yperiodic;
- const int zperiodic = domain->zperiodic;
- const flt_t xprd_half = domain->xprd_half;
- const flt_t yprd_half = domain->yprd_half;
- const flt_t zprd_half = domain->zprd_half;
-
- #ifdef _LMP_INTEL_OFFLOAD
- const int * _noalias const binhead = this->binhead;
- const int * _noalias const bins = this->bins;
- const int cop = _fix->coprocessor_number();
- const int separate_buffers = _fix->separate_buffers();
- #pragma offload target(mic:cop) if(offload) \
- in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
- in(tag:length(tag_size) alloc_if(0) free_if(0)) \
- in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
- in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
- in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
- in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
- in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
- in(firstneigh:length(0) alloc_if(0) free_if(0)) \
- in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
- out(numneigh:length(0) alloc_if(0) free_if(0)) \
- in(ilist:length(0) alloc_if(0) free_if(0)) \
- in(atombin:length(aend) alloc_if(0) free_if(0)) \
- in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
- in(maxnbors,nthreads,maxspecial,nstencil,e_nall,offload,pad_width) \
- in(offload_end,separate_buffers,astart, aend, nlocal, molecular, ntypes) \
- in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
- out(overflow:length(5) alloc_if(0) free_if(0)) \
- out(timer_compute:length(1) alloc_if(0) free_if(0)) \
- signal(tag)
- #endif
- {
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime();
- #endif
-
- #ifdef _LMP_INTEL_OFFLOAD
- overflow[LMP_LOCAL_MIN] = astart;
- overflow[LMP_LOCAL_MAX] = aend - 1;
- overflow[LMP_GHOST_MIN] = e_nall;
- overflow[LMP_GHOST_MAX] = -1;
- #endif
-
- int nstencilp = 0;
- int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
- for (int k = 0; k < nstencil; k++) {
- binstart[nstencilp] = stencil[k];
- int end = stencil[k] + 1;
- for (int kk = k + 1; kk < nstencil; kk++) {
- if (stencil[kk-1]+1 == stencil[kk]) {
- end++;
- k++;
- } else break;
- }
- binend[nstencilp] = end;
- nstencilp++;
- }
-
- #if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(numneigh, overflow, nstencilp, binstart, binend)
- #endif
- {
- #ifdef _LMP_INTEL_OFFLOAD
- int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
- #endif
-
- const int num = aend - astart;
- int tid, ifrom, ito;
-
- #ifdef OUTER_CHUNK
- const int swidth = ip_simd::SIMD_type<flt_t>::width();
- IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, swidth);
- ifrom += astart;
- ito += astart;
- int e_ito = ito;
- if (ito == num) {
- int imod = ito % swidth;
- if (imod) e_ito += swidth - imod;
- }
- const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
- #else
- const int swidth = 1;
- IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
- ifrom += astart;
- ito += astart;
- const int list_size = (ito + tid * 2 + 2) * maxnbors;
- #endif
-
- int which;
-
- int pack_offset = maxnbors * swidth;
- int ct = (ifrom + tid * 2) * maxnbors;
- int *neighptr = firstneigh + ct;
- const int obound = pack_offset + maxnbors * 2;
-
- int max_chunk = 0;
- int lane = 0;
- for (int i = ifrom; i < ito; i++) {
- const flt_t xtmp = x[i].x;
- const flt_t ytmp = x[i].y;
- const flt_t ztmp = x[i].z;
- const int itype = x[i].w;
- const int ioffset = ntypes * itype;
-
- // loop over rest of atoms in i's bin, ghosts are at end of linked list
- // if j is owned atom, store it, since j is beyond i in linked list
- // if j is ghost, only store if j coords are "above/to the right" of i
-
- int raw_count = pack_offset;
- for (int j = bins[i]; j >= 0; j = bins[j]) {
- if (j >= nlocal) {
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost && offload) continue;
- #endif
- if (x[j].z < ztmp) continue;
- if (x[j].z == ztmp) {
- if (x[j].y < ytmp) continue;
- if (x[j].y == ytmp && x[j].x < xtmp) continue;
- }
- }
- #ifdef _LMP_INTEL_OFFLOAD
- else if (offload_noghost && i < offload_end) continue;
- #endif
-
- #ifndef _LMP_INTEL_OFFLOAD
- if (exclude) {
- const int jtype = x[j].w;
- if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
- }
- #endif
-
- neighptr[raw_count++] = j;
- }
-
- // loop over all atoms in other bins in stencil, store every pair
-
- const int ibin = atombin[i];
- if (exclude) {
- for (int k = 0; k < nstencilp; k++) {
- const int bstart = binhead[ibin + binstart[k]];
- const int bend = binhead[ibin + binend[k]];
- #ifndef _LMP_INTEL_OFFLOAD
- #ifdef INTEL_VMASK
- #pragma simd
- #endif
- #endif
- for (int jj = bstart; jj < bend; jj++) {
- const int j = binpacked[jj];
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost) {
- if (j < nlocal) {
- if (i < offload_end) continue;
- } else if (offload) continue;
- }
- #endif
-
- #ifndef _LMP_INTEL_OFFLOAD
- const int jtype = x[j].w;
- if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
- #endif
-
- neighptr[raw_count++] = j;
- }
- }
- } else {
- for (int k = 0; k < nstencilp; k++) {
- const int bstart = binhead[ibin + binstart[k]];
- const int bend = binhead[ibin + binend[k]];
- #ifndef _LMP_INTEL_OFFLOAD
- #ifdef INTEL_VMASK
- #pragma simd
- #endif
- #endif
- for (int jj = bstart; jj < bend; jj++) {
- const int j = binpacked[jj];
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost) {
- if (j < nlocal) {
- if (i < offload_end) continue;
- } else if (offload) continue;
- }
- #endif
-
- neighptr[raw_count++] = j;
- }
- }
- }
-
- if (raw_count > obound) *overflow = 1;
-
- #if defined(LMP_SIMD_COMPILER)
- #ifdef _LMP_INTEL_OFFLOAD
- int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
- #if __INTEL_COMPILER+0 > 1499
- #pragma vector aligned
- #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
- #endif
- #else
- #pragma vector aligned
- #pragma simd
- #endif
- #endif
- for (int u = pack_offset; u < raw_count; u++) {
- int j = neighptr[u];
- const flt_t delx = xtmp - x[j].x;
- const flt_t dely = ytmp - x[j].y;
- const flt_t delz = ztmp - x[j].z;
- const int jtype = x[j].w;
- const flt_t rsq = delx * delx + dely * dely + delz * delz;
- if (rsq > cutneighsq[ioffset + jtype])
- neighptr[u] = e_nall;
- else {
- if (need_ic) {
- int no_special;
- ominimum_image_check(no_special, delx, dely, delz);
- if (no_special)
- neighptr[u] = -j - 1;
- }
- #ifdef _LMP_INTEL_OFFLOAD
- if (j < nlocal) {
- if (j < vlmin) vlmin = j;
- if (j > vlmax) vlmax = j;
- } else {
- if (j < vgmin) vgmin = j;
- if (j > vgmax) vgmax = j;
- }
- #endif
- }
- }
- #ifdef _LMP_INTEL_OFFLOAD
- lmin = MIN(lmin,vlmin);
- gmin = MIN(gmin,vgmin);
- lmax = MAX(lmax,vlmax);
- gmax = MAX(gmax,vgmax);
- #endif
-
- int n = lane, n2 = pack_offset;
- for (int u = pack_offset; u < raw_count; u++) {
- const int j = neighptr[u];
- int pj = j;
- if (pj < e_nall) {
- if (need_ic)
- if (pj < 0) pj = -pj - 1;
-
- if (pj < nlocal) {
- neighptr[n] = j;
- n += swidth;
- } else
- neighptr[n2++] = j;
- }
- }
- int ns = (n - lane) / swidth;
- for (int u = pack_offset; u < n2; u++) {
- neighptr[n] = neighptr[u];
- n += swidth;
- }
-
- ilist[i] = i;
- cnumneigh[i] = ct + lane;
- ns += n2 - pack_offset;
- #ifndef OUTER_CHUNK
- int edge = (ns % pad_width);
- if (edge) {
- const int pad_end = ns + (pad_width - edge);
- #if defined(LMP_SIMD_COMPILER)
- #pragma loop_count min=1, max=15, avg=8
- #endif
- for ( ; ns < pad_end; ns++)
- neighptr[ns] = e_nall;
- }
- #endif
- numneigh[i] = ns;
-
- #ifdef OUTER_CHUNK
- if (ns > max_chunk) max_chunk = ns;
- lane++;
- if (lane == swidth) {
- ct += max_chunk * swidth;
- const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
- int edge = (ct % alignb);
- if (edge) ct += alignb - edge;
- neighptr = firstneigh + ct;
- max_chunk = 0;
- pack_offset = maxnbors * swidth;
- lane = 0;
- if (ct + obound > list_size) {
- if (i < ito - 1) {
- *overflow = 1;
- ct = (ifrom + tid * 2) * maxnbors;
- }
- }
- }
- #else
- ct += ns;
- const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
- edge = (ct % alignb);
- if (edge) ct += alignb - edge;
- neighptr = firstneigh + ct;
- if (ct + obound > list_size) {
- if (i < ito - 1) {
- *overflow = 1;
- ct = (ifrom + tid * 2) * maxnbors;
- }
- }
- #endif
- }
-
- if (*overflow == 1)
- for (int i = ifrom; i < ito; i++)
- numneigh[i] = 0;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (separate_buffers) {
- #if defined(_OPENMP)
- #pragma omp critical
- #endif
- {
- if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
- if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
- if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
- if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
- }
- #pragma omp barrier
- }
-
- int ghost_offset = 0, nall_offset = e_nall;
- if (separate_buffers) {
- int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
- if (nghost < 0) nghost = 0;
- if (offload) {
- ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
- nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
- } else {
- ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
- nall_offset = nlocal + nghost;
- }
- }
- #endif
-
- if (molecular) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- #ifndef OUTER_CHUNK
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd
- #endif
- for (int jj = 0; jj < jnum; jj++) {
- #else
- const int trip = jnum * swidth;
- for (int jj = 0; jj < trip; jj+= swidth) {
- #endif
- const int j = jlist[jj];
- if (need_ic && j < 0) {
- which = 0;
- jlist[jj] = -j - 1;
- } else
- ofind_special(which, special, nspecial, i, tag[j]);
- #ifdef _LMP_INTEL_OFFLOAD
- if (j >= nlocal) {
- if (j == e_nall)
- jlist[jj] = nall_offset;
- else if (which)
- jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
- else jlist[jj]-=ghost_offset;
- } else
- #endif
- if (which) jlist[jj] = j ^ (which << SBBITS);
- }
- }
- }
- #ifdef _LMP_INTEL_OFFLOAD
- else if (separate_buffers) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- int jj = 0;
- for (jj = 0; jj < jnum; jj++)
- if (jlist[jj] >= nlocal) break;
- while (jj < jnum) {
- if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
- else jlist[jj] -= ghost_offset;
- jj++;
- }
- }
- }
- #endif
- } // end omp
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime() - *timer_compute;
- #endif
- } // end offload
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- _fix->stop_watch(TIME_OFFLOAD_LATENCY);
- _fix->start_watch(TIME_HOST_NEIGHBOR);
- for (int n = 0; n < aend; n++) {
- ilist[n] = n;
- numneigh[n] = 0;
- }
- } else {
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
- if (separate_buffers) {
- _fix->start_watch(TIME_PACK);
- _fix->set_neighbor_host_sizes();
- buffers->pack_sep_from_single(_fix->host_min_local(),
- _fix->host_used_local(),
- _fix->host_min_ghost(),
- _fix->host_used_ghost());
- _fix->stop_watch(TIME_PACK);
- }
- }
- #else
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
+ bin_newton<flt_t,acc_t,0,0,0,0,0>(0, list, buffers, host_start, nlocal);
#endif
}
diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.h b/src/USER-INTEL/npair_half_bin_newton_intel.h
index 4e496986b4581bef8d2b57545a324cf5b6fc1b7c..54a8e241354c18b95abc394bbf085762f3792dcc 100644
--- a/src/USER-INTEL/npair_half_bin_newton_intel.h
+++ b/src/USER-INTEL/npair_half_bin_newton_intel.h
@@ -36,9 +36,6 @@ class NPairHalfBinNewtonIntel : public NPairIntel {
private:
template <class flt_t, class acc_t>
void hbni(NeighList *, IntelBuffers<flt_t,acc_t> *);
- template <class flt_t, class acc_t, int, int>
- void hbni(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int,
- const int, const int offload_end = 0);
};
}
diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
index 3b6d68d4de9a5ea836838a019561abef1bd95901..d70f1ec5897a0d7b1e8a7b5b9633f9882ce2c54f 100644
--- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
@@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NPairHalfBinNewtonTriIntel::NPairHalfBinNewtonTriIntel(LAMMPS *lmp) :
+NPairHalfBinNewtonTriIntel::NPairHalfBinNewtonTriIntel(LAMMPS *lmp) :
NPairIntel(lmp) {}
/* ----------------------------------------------------------------------
@@ -75,439 +75,32 @@ hbnti(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
int need_ic = 0;
if (atom->molecular)
dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
- neighbor->cutneighmax);
+ neighbor->cutneighmax);
#ifdef _LMP_INTEL_OFFLOAD
if (need_ic) {
if (offload_noghost) {
- hbnti<flt_t,acc_t,1,1>(1, list, buffers, 0, off_end);
- hbnti<flt_t,acc_t,1,1>(0, list, buffers, host_start, nlocal, off_end);
+ bin_newton<flt_t,acc_t,1,1,0,1,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,1,0,1,0>(0, list, buffers, host_start, nlocal,
+ off_end);
} else {
- hbnti<flt_t,acc_t,0,1>(1, list, buffers, 0, off_end);
- hbnti<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+ bin_newton<flt_t,acc_t,0,1,0,1,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,1,0,1,0>(0, list, buffers, host_start, nlocal);
}
} else {
if (offload_noghost) {
- hbnti<flt_t,acc_t,1,0>(1, list, buffers, 0, off_end);
- hbnti<flt_t,acc_t,1,0>(0, list, buffers, host_start, nlocal, off_end);
+ bin_newton<flt_t,acc_t,1,0,0,1,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,1,0,0,1,0>(0, list, buffers, host_start, nlocal,
+ off_end);
} else {
- hbnti<flt_t,acc_t,0,0>(1, list, buffers, 0, off_end);
- hbnti<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
+ bin_newton<flt_t,acc_t,0,0,0,1,0>(1, list, buffers, 0, off_end);
+ bin_newton<flt_t,acc_t,0,0,0,1,0>(0, list, buffers, host_start, nlocal);
}
}
#else
if (need_ic)
- hbnti<flt_t,acc_t,0,1>(0, list, buffers, host_start, nlocal);
+ bin_newton<flt_t,acc_t,0,1,0,1,0>(0, list, buffers, host_start, nlocal);
else
- hbnti<flt_t,acc_t,0,0>(0, list, buffers, host_start, nlocal);
- #endif
-}
-
-template <class flt_t, class acc_t, int offload_noghost, int need_ic>
-void NPairHalfBinNewtonTriIntel::
-hbnti(const int offload, NeighList *list, IntelBuffers<flt_t,acc_t> *buffers,
- const int astart, const int aend, const int offload_end) {
- if (aend-astart == 0) return;
-
- const int nall = atom->nlocal + atom->nghost;
- int pad = 1;
- int nall_t = nall;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost && offload) nall_t = atom->nlocal;
- if (offload) {
- if (INTEL_MIC_NBOR_PAD > 1)
- pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- } else
- #endif
- if (INTEL_NBOR_PAD > 1)
- pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
- const int pad_width = pad;
-
- const ATOM_T * _noalias const x = buffers->get_x();
- int * _noalias const firstneigh = buffers->firstneigh(list);
- const int e_nall = nall_t;
-
- const int molecular = atom->molecular;
- int *ns = NULL;
- tagint *s = NULL;
- int tag_size = 0, special_size;
- if (buffers->need_tag()) tag_size = e_nall;
- if (molecular) {
- s = atom->special[0];
- ns = atom->nspecial[0];
- special_size = aend;
- } else {
- s = &buffers->_special_holder;
- ns = &buffers->_nspecial_holder;
- special_size = 0;
- }
- const tagint * _noalias const special = s;
- const int * _noalias const nspecial = ns;
- const int maxspecial = atom->maxspecial;
- const tagint * _noalias const tag = atom->tag;
-
- int * _noalias const ilist = list->ilist;
- int * _noalias numneigh = list->numneigh;
- int * _noalias const cnumneigh = buffers->cnumneigh(list);
- const int nstencil = this->nstencil;
- const int * _noalias const stencil = this->stencil;
- const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
- const int ntypes = atom->ntypes + 1;
- const int nlocal = atom->nlocal;
-
- #ifndef _LMP_INTEL_OFFLOAD
- int * const mask = atom->mask;
- tagint * const molecule = atom->molecule;
- #endif
-
- int tnum;
- int *overflow;
- double *timer_compute;
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- timer_compute = _fix->off_watch_neighbor();
- tnum = buffers->get_off_threads();
- overflow = _fix->get_off_overflow_flag();
- _fix->stop_watch(TIME_HOST_NEIGHBOR);
- _fix->start_watch(TIME_OFFLOAD_LATENCY);
- } else
- #endif
- {
- tnum = comm->nthreads;
- overflow = _fix->get_overflow_flag();
- }
- const int nthreads = tnum;
- const int maxnbors = buffers->get_max_nbors();
- int * _noalias const atombin = buffers->get_atombin();
- const int * _noalias const binpacked = buffers->get_binpacked();
-
- const int xperiodic = domain->xperiodic;
- const int yperiodic = domain->yperiodic;
- const int zperiodic = domain->zperiodic;
- const flt_t xprd_half = domain->xprd_half;
- const flt_t yprd_half = domain->yprd_half;
- const flt_t zprd_half = domain->zprd_half;
-
- #ifdef _LMP_INTEL_OFFLOAD
- const int * _noalias const binhead = this->binhead;
- const int * _noalias const bins = this->bins;
- const int cop = _fix->coprocessor_number();
- const int separate_buffers = _fix->separate_buffers();
- #pragma offload target(mic:cop) if(offload) \
- in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
- in(tag:length(tag_size) alloc_if(0) free_if(0)) \
- in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
- in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
- in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
- in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
- in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
- in(firstneigh:length(0) alloc_if(0) free_if(0)) \
- in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
- out(numneigh:length(0) alloc_if(0) free_if(0)) \
- in(ilist:length(0) alloc_if(0) free_if(0)) \
- in(atombin:length(aend) alloc_if(0) free_if(0)) \
- in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
- in(maxnbors,nthreads,maxspecial,nstencil,offload_end,pad_width,e_nall) \
- in(offload,separate_buffers, astart, aend, nlocal, molecular, ntypes) \
- in(xperiodic, yperiodic, zperiodic, xprd_half, yprd_half, zprd_half) \
- out(overflow:length(5) alloc_if(0) free_if(0)) \
- out(timer_compute:length(1) alloc_if(0) free_if(0)) \
- signal(tag)
- #endif
- {
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime();
- #endif
-
- #ifdef _LMP_INTEL_OFFLOAD
- overflow[LMP_LOCAL_MIN] = astart;
- overflow[LMP_LOCAL_MAX] = aend - 1;
- overflow[LMP_GHOST_MIN] = e_nall;
- overflow[LMP_GHOST_MAX] = -1;
- #endif
-
- int nstencilp = 0;
- int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
- for (int k = 0; k < nstencil; k++) {
- binstart[nstencilp] = stencil[k];
- int end = stencil[k] + 1;
- for (int kk = k + 1; kk < nstencil; kk++) {
- if (stencil[kk-1]+1 == stencil[kk]) {
- end++;
- k++;
- } else break;
- }
- binend[nstencilp] = end;
- nstencilp++;
- }
-
- #if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(numneigh, overflow, nstencilp, binstart, binend)
- #endif
- {
- #ifdef _LMP_INTEL_OFFLOAD
- int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
- #endif
-
- const int num = aend - astart;
- int tid, ifrom, ito;
- IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
- ifrom += astart;
- ito += astart;
-
- int which;
-
- const int list_size = (ito + tid * 2 + 2) * maxnbors;
- int ct = (ifrom + tid * 2) * maxnbors;
- int *neighptr = firstneigh + ct;
- const int obound = maxnbors * 3;
-
- for (int i = ifrom; i < ito; i++) {
- const flt_t xtmp = x[i].x;
- const flt_t ytmp = x[i].y;
- const flt_t ztmp = x[i].z;
- const int itype = x[i].w;
- const int ioffset = ntypes * itype;
-
- // loop over all atoms in bins in stencil
- // pairs for atoms j "below" i are excluded
- // below = lower z or (equal z and lower y) or (equal zy and lower x)
- // (equal zyx and j <= i)
- // latter excludes self-self interaction but allows superposed atoms
-
- const int ibin = atombin[i];
-
- int raw_count = maxnbors;
- for (int k = 0; k < nstencilp; k++) {
- const int bstart = binhead[ibin + binstart[k]];
- const int bend = binhead[ibin + binend[k]];
- for (int jj = bstart; jj < bend; jj++) {
- const int j = binpacked[jj];
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload_noghost) {
- if (j < nlocal) {
- if (i < offload_end) continue;
- } else if (offload) continue;
- }
- #endif
-
- if (x[j].z < ztmp) continue;
- if (x[j].z == ztmp) {
- if (x[j].y < ytmp) continue;
- if (x[j].y == ytmp) {
- if (x[j].x < xtmp) continue;
- if (x[j].x == xtmp && j <= i) continue;
- }
- }
-
- #ifndef _LMP_INTEL_OFFLOAD
- if (exclude) {
- const int jtype = x[j].w;
- if (exclusion(i,j,itype,jtype,mask,molecule)) continue;
- }
- #endif
-
- neighptr[raw_count++] = j;
- }
- }
- if (raw_count > obound)
- *overflow = 1;
-
- #if defined(LMP_SIMD_COMPILER)
- #ifdef _LMP_INTEL_OFFLOAD
- int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
- #if __INTEL_COMPILER+0 > 1499
- #pragma vector aligned
- #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
- #endif
- #else
- #pragma vector aligned
- #pragma simd
- #endif
- #endif
- for (int u = maxnbors; u < raw_count; u++) {
- int j = neighptr[u];
- const flt_t delx = xtmp - x[j].x;
- const flt_t dely = ytmp - x[j].y;
- const flt_t delz = ztmp - x[j].z;
- const int jtype = x[j].w;
- const flt_t rsq = delx * delx + dely * dely + delz * delz;
- if (rsq > cutneighsq[ioffset + jtype])
- neighptr[u] = e_nall;
- else {
- if (need_ic) {
- int no_special;
- ominimum_image_check(no_special, delx, dely, delz);
- if (no_special)
- neighptr[u] = -j - 1;
- }
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (j < nlocal) {
- if (j < vlmin) vlmin = j;
- if (j > vlmax) vlmax = j;
- } else {
- if (j < vgmin) vgmin = j;
- if (j > vgmax) vgmax = j;
- }
- #endif
- }
- }
-
- int n = 0, n2 = maxnbors;
- for (int u = maxnbors; u < raw_count; u++) {
- const int j = neighptr[u];
- int pj = j;
- if (pj < e_nall) {
- if (need_ic)
- if (pj < 0) pj = -pj - 1;
-
- if (pj < nlocal)
- neighptr[n++] = j;
- else
- neighptr[n2++] = j;
- }
- }
- int ns = n;
- for (int u = maxnbors; u < n2; u++)
- neighptr[n++] = neighptr[u];
-
- ilist[i] = i;
- cnumneigh[i] = ct;
- ns += n2 - maxnbors;
-
- int edge = (ns % pad_width);
- if (edge) {
- const int pad_end = ns + (pad_width - edge);
- #if defined(LMP_SIMD_COMPILER)
- #pragma loop_count min=1, max=15, avg=8
- #endif
- for ( ; ns < pad_end; ns++)
- neighptr[ns] = e_nall;
- }
- numneigh[i] = ns;
-
- ct += ns;
- const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
- edge = (ct % alignb);
- if (edge) ct += alignb - edge;
- neighptr = firstneigh + ct;
- if (ct + obound > list_size) {
- if (i < ito - 1) {
- *overflow = 1;
- ct = (ifrom + tid * 2) * maxnbors;
- }
- }
- }
-
- if (*overflow == 1)
- for (int i = ifrom; i < ito; i++)
- numneigh[i] = 0;
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (separate_buffers) {
- #if defined(_OPENMP)
- #pragma omp critical
- #endif
- {
- if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
- if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
- if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
- if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
- }
- #pragma omp barrier
- }
-
- int ghost_offset = 0, nall_offset = e_nall;
- if (separate_buffers) {
- int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
- if (nghost < 0) nghost = 0;
- if (offload) {
- ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
- nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
- } else {
- ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
- nall_offset = nlocal + nghost;
- }
- }
- #endif
-
- if (molecular) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd
- #endif
- for (int jj = 0; jj < jnum; jj++) {
- const int j = jlist[jj];
- if (need_ic && j < 0) {
- which = 0;
- jlist[jj] = -j - 1;
- } else
- ofind_special(which, special, nspecial, i, tag[j]);
- #ifdef _LMP_INTEL_OFFLOAD
- if (j >= nlocal) {
- if (j == e_nall)
- jlist[jj] = nall_offset;
- else if (which)
- jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
- else jlist[jj]-=ghost_offset;
- } else
- #endif
- if (which) jlist[jj] = j ^ (which << SBBITS);
- }
- }
- }
- #ifdef _LMP_INTEL_OFFLOAD
- else if (separate_buffers) {
- for (int i = ifrom; i < ito; ++i) {
- int * _noalias jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
- int jj = 0;
- for (jj = 0; jj < jnum; jj++)
- if (jlist[jj] >= nlocal) break;
- while (jj < jnum) {
- if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
- else jlist[jj] -= ghost_offset;
- jj++;
- }
- }
- }
- #endif
- } // end omp
- #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
- *timer_compute = MIC_Wtime() - *timer_compute;
- #endif
- } // end offload
-
- #ifdef _LMP_INTEL_OFFLOAD
- if (offload) {
- _fix->stop_watch(TIME_OFFLOAD_LATENCY);
- _fix->start_watch(TIME_HOST_NEIGHBOR);
- for (int n = 0; n < aend; n++) {
- ilist[n] = n;
- numneigh[n] = 0;
- }
- } else {
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
- if (separate_buffers) {
- _fix->start_watch(TIME_PACK);
- _fix->set_neighbor_host_sizes();
- buffers->pack_sep_from_single(_fix->host_min_local(),
- _fix->host_used_local(),
- _fix->host_min_ghost(),
- _fix->host_used_ghost());
- _fix->stop_watch(TIME_PACK);
- }
- }
- #else
- for (int i = astart; i < aend; i++)
- list->firstneigh[i] = firstneigh + cnumneigh[i];
+ bin_newton<flt_t,acc_t,0,0,0,1,0>(0, list, buffers, host_start, nlocal);
#endif
}
diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h
index d1b9ee9cd1d35103f7d9390befb152b0bf6f161d..7a7f4c803003e0f5605204c8121c5cb7cc805e98 100644
--- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h
+++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h
@@ -36,9 +36,6 @@ class NPairHalfBinNewtonTriIntel : public NPairIntel {
private:
template <class flt_t, class acc_t>
void hbnti(NeighList *, IntelBuffers<flt_t,acc_t> *);
- template <class flt_t, class acc_t, int, int>
- void hbnti(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int,
- const int, const int offload_end = 0);
};
}
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index bffb31b71014ccad56b6a26f20798faa92b7314e..b20b1dcd08d95cc3afed1cbe50d6b0153d3eeb32 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -40,7 +40,7 @@ NPairIntel::~NPairIntel() {
#ifdef _LMP_INTEL_OFFLOAD
if (_off_map_stencil) {
const int * stencil = this->stencil;
- #pragma offload_transfer target(mic:_cop) \
+ #pragma offload_transfer target(mic:_cop) \
nocopy(stencil:alloc_if(0) free_if(1))
}
#endif
@@ -48,6 +48,678 @@ NPairIntel::~NPairIntel() {
/* ---------------------------------------------------------------------- */
+template <class flt_t, class acc_t, int offload_noghost, int need_ic,
+ int FULL, int TRI, int THREE>
+void NPairIntel::bin_newton(const int offload, NeighList *list,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const int astart, const int aend,
+ const int offload_end) {
+
+ if (aend-astart == 0) return;
+
+ const int nall = atom->nlocal + atom->nghost;
+ int pad = 1;
+ int nall_t = nall;
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (offload_noghost && offload) nall_t = atom->nlocal;
+ if (THREE == 0 && offload) {
+ if (INTEL_MIC_NBOR_PAD > 1)
+ pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t);
+ } else
+ #endif
+ if (THREE == 0 && INTEL_NBOR_PAD > 1)
+ pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t);
+ const int pad_width = pad;
+ const int pack_width = _fix->nbor_pack_width();
+
+ const ATOM_T * _noalias const x = buffers->get_x();
+ int * _noalias const firstneigh = buffers->firstneigh(list);
+ const int e_nall = nall_t;
+
+ const int molecular = atom->molecular;
+ int *ns = NULL;
+ tagint *s = NULL;
+ int tag_size = 0, special_size;
+ if (buffers->need_tag()) tag_size = e_nall;
+ if (molecular) {
+ s = atom->special[0];
+ ns = atom->nspecial[0];
+ special_size = aend;
+ } else {
+ s = &buffers->_special_holder;
+ ns = &buffers->_nspecial_holder;
+ special_size = 0;
+ }
+ const tagint * _noalias const special = s;
+ const int * _noalias const nspecial = ns;
+ const int maxspecial = atom->maxspecial;
+ const tagint * _noalias const tag = atom->tag;
+
+ int * _noalias const ilist = list->ilist;
+ int * _noalias numneigh = list->numneigh;
+ int * _noalias const cnumneigh = buffers->cnumneigh(list);
+ const int nstencil = this->nstencil;
+ const int * _noalias const stencil = this->stencil;
+ const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
+ const int ntypes = atom->ntypes + 1;
+ const int nlocal = atom->nlocal;
+
+ #ifndef _LMP_INTEL_OFFLOAD
+ int * const mask = atom->mask;
+ tagint * const molecule = atom->molecule;
+ #endif
+
+ int tnum;
+ int *overflow;
+ double *timer_compute;
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (offload) {
+ timer_compute = _fix->off_watch_neighbor();
+ tnum = buffers->get_off_threads();
+ overflow = _fix->get_off_overflow_flag();
+ _fix->stop_watch(TIME_HOST_NEIGHBOR);
+ _fix->start_watch(TIME_OFFLOAD_LATENCY);
+ } else
+ #endif
+ {
+ tnum = comm->nthreads;
+ overflow = _fix->get_overflow_flag();
+ }
+ const int nthreads = tnum;
+ const int maxnbors = buffers->get_max_nbors();
+ int * _noalias const atombin = buffers->get_atombin();
+ const int * _noalias const binpacked = buffers->get_binpacked();
+
+ const int xperiodic = domain->xperiodic;
+ const int yperiodic = domain->yperiodic;
+ const int zperiodic = domain->zperiodic;
+ const flt_t xprd_half = domain->xprd_half;
+ const flt_t yprd_half = domain->yprd_half;
+ const flt_t zprd_half = domain->zprd_half;
+
+ flt_t * _noalias const ncachex = buffers->get_ncachex();
+ flt_t * _noalias const ncachey = buffers->get_ncachey();
+ flt_t * _noalias const ncachez = buffers->get_ncachez();
+ int * _noalias const ncachej = buffers->get_ncachej();
+ int * _noalias const ncachejtype = buffers->get_ncachejtype();
+ const int ncache_stride = buffers->ncache_stride();
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ const int * _noalias const binhead = this->binhead;
+ const int * _noalias const bins = this->bins;
+ const int cop = _fix->coprocessor_number();
+ const int separate_buffers = _fix->separate_buffers();
+ #pragma offload target(mic:cop) if(offload) \
+ in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
+ in(tag:length(tag_size) alloc_if(0) free_if(0)) \
+ in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
+ in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
+ in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
+ in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
+ in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
+ in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+ in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+ out(numneigh:length(0) alloc_if(0) free_if(0)) \
+ in(ilist:length(0) alloc_if(0) free_if(0)) \
+ in(atombin:length(aend) alloc_if(0) free_if(0)) \
+ in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
+ in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
+ in(ncachejtype:length(0) alloc_if(0) free_if(0)) \
+ in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
+ in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \
+ in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
+ in(pack_width) \
+ out(overflow:length(5) alloc_if(0) free_if(0)) \
+ out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+ signal(tag)
+ #endif
+ {
+ #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+ *timer_compute = MIC_Wtime();
+ #endif
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ overflow[LMP_LOCAL_MIN] = astart;
+ overflow[LMP_LOCAL_MAX] = aend - 1;
+ overflow[LMP_GHOST_MIN] = e_nall;
+ overflow[LMP_GHOST_MAX] = -1;
+ #endif
+
+ int nstencilp = 0;
+ int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
+ for (int k = 0; k < nstencil; k++) {
+ binstart[nstencilp] = stencil[k];
+ int end = stencil[k] + 1;
+ for (int kk = k + 1; kk < nstencil; kk++) {
+ if (stencil[kk-1]+1 == stencil[kk]) {
+ end++;
+ k++;
+ } else break;
+ }
+ binend[nstencilp] = end;
+ nstencilp++;
+ }
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(numneigh, overflow, nstencilp, binstart, binend)
+ #endif
+ {
+ #ifdef _LMP_INTEL_OFFLOAD
+ int lmin = e_nall, lmax = -1, gmin = e_nall, gmax = -1;
+ #endif
+
+ const int num = aend - astart;
+ int tid, ifrom, ito;
+
+ if (THREE) {
+ IP_PRE_omp_range_id_vec(ifrom, ito, tid, num, nthreads, pack_width);
+ } else {
+ IP_PRE_omp_range_id(ifrom, ito, tid, num, nthreads);
+ }
+ ifrom += astart;
+ ito += astart;
+ int e_ito = ito;
+ if (THREE && ito == num) {
+ int imod = ito % pack_width;
+ if (imod) e_ito += pack_width - imod;
+ }
+ const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
+
+ int which;
+
+ int pack_offset = maxnbors;
+ if (THREE) pack_offset *= pack_width;
+ int ct = (ifrom + tid * 2) * maxnbors;
+ int *neighptr = firstneigh + ct;
+ const int obound = pack_offset + maxnbors * 2;
+
+ const int toffs = tid * ncache_stride;
+ flt_t * _noalias const tx = ncachex + toffs;
+ flt_t * _noalias const ty = ncachey + toffs;
+ flt_t * _noalias const tz = ncachez + toffs;
+ int * _noalias const tj = ncachej + toffs;
+ int * _noalias const tjtype = ncachejtype + toffs;
+
+ flt_t * _noalias itx;
+ flt_t * _noalias ity;
+ flt_t * _noalias itz;
+ int * _noalias itj;
+ int * _noalias itjtype;
+
+ // loop over all atoms in other bins in stencil, store every pair
+ int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
+ if (THREE) {
+ lane = 0;
+ max_chunk = 0;
+ }
+ for (int i = ifrom; i < ito; i++) {
+ const flt_t xtmp = x[i].x;
+ const flt_t ytmp = x[i].y;
+ const flt_t ztmp = x[i].z;
+ const int itype = x[i].w;
+ tagint itag;
+ if (THREE) itag = tag[i];
+ const int ioffset = ntypes * itype;
+
+ const int ibin = atombin[i];
+ if (ibin != oldbin) {
+ oldbin = ibin;
+ ncount = 0;
+ for (int k = 0; k < nstencilp; k++) {
+ const int bstart = binhead[ibin + binstart[k]];
+ const int bend = binhead[ibin + binend[k]];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd
+ #endif
+ for (int jj = bstart; jj < bend; jj++)
+ tj[ncount++] = binpacked[jj];
+ }
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd
+ #endif
+ for (int u = 0; u < ncount; u++) {
+ const int j = tj[u];
+ tx[u] = x[j].x;
+ ty[u] = x[j].y;
+ tz[u] = x[j].z;
+ tjtype[u] = x[j].w;
+ }
+
+ if (FULL == 0 || TRI == 1) {
+ icount = 0;
+ istart = ncount;
+ const int alignb = INTEL_DATA_ALIGN / sizeof(int);
+ int nedge = istart % alignb;
+ if (nedge) istart + (alignb - nedge);
+ itx = tx + istart;
+ ity = ty + istart;
+ itz = tz + istart;
+ itj = tj + istart;
+ itjtype = tjtype + istart;
+
+ const int bstart = binhead[ibin];
+ const int bend = binhead[ibin + 1];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd
+ #endif
+ for (int jj = bstart; jj < bend; jj++) {
+ const int j = binpacked[jj];
+ itj[icount] = j;
+ itx[icount] = x[j].x;
+ ity[icount] = x[j].y;
+ itz[icount] = x[j].z;
+ itjtype[icount] = x[j].w;
+ icount++;
+ }
+ if (icount + istart > obound) *overflow = 1;
+ } else
+ if (ncount > obound) *overflow = 1;
+ }
+
+ // ---------------------- Loop over i bin
+
+ int n = 0;
+ if (FULL == 0 || TRI == 1) {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
+ for (int u = 0; u < icount; u++) {
+ int addme = 1;
+ int j = itj[u];
+
+ // Cutoff Check
+ const flt_t delx = xtmp - itx[u];
+ const flt_t dely = ytmp - ity[u];
+ const flt_t delz = ztmp - itz[u];
+ const int jtype = itjtype[u];
+ const flt_t rsq = delx * delx + dely * dely + delz * delz;
+ if (rsq > cutneighsq[ioffset + jtype]) addme = 0;
+
+ // i bin (half) check and offload ghost check
+ if (j < nlocal) {
+ const int ijmod = (i + j) % 2;
+ if (i > j) {
+ if (ijmod == 0) addme = 0;
+ } else if (i < j) {
+ if (ijmod == 1) addme = 0;
+ } else
+ addme = 0;
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (offload_noghost && i < offload_end) addme = 0;
+ #endif
+ } else {
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (offload_noghost && offload) addme = 0;
+ #endif
+ if (itz[u] < ztmp) addme = 0;
+ if (itz[u] == ztmp) {
+ if (ity[u] < ytmp) addme = 0;
+ if (ity[u] == ytmp && itx[u] < xtmp) addme = 0;
+ }
+ }
+
+ if (need_ic) {
+ int no_special;
+ ominimum_image_check(no_special, delx, dely, delz);
+ if (no_special)
+ j = -j - 1;
+ }
+
+ if (addme)
+ neighptr[n++] = j;
+ }
+ } // if FULL==0
+
+ // ---------------------- Loop over other bins
+
+ int n2, *neighptr2;
+ if (THREE) {
+ n = pack_offset;
+ n2 = pack_offset + maxnbors;
+ neighptr2 = neighptr;
+ }
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
+ for (int u = 0; u < ncount; u++) {
+ int addme = 1;
+ int j = tj[u];
+
+ if (FULL)
+ if (i == j) addme = 0;
+
+ // Cutoff Check
+ const flt_t delx = xtmp - tx[u];
+ const flt_t dely = ytmp - ty[u];
+ const flt_t delz = ztmp - tz[u];
+ const int jtype = tjtype[u];
+ const flt_t rsq = delx * delx + dely * dely + delz * delz;
+ if (rsq > cutneighsq[ioffset + jtype]) addme = 0;
+
+ // Triclinic
+ if (TRI) {
+ if (tz[u] < ztmp) addme = 0;
+ if (tz[u] == ztmp) {
+ if (ty[u] < ytmp) addme = 0;
+ if (ty[u] == ytmp) {
+ if (tx[u] < xtmp) addme = 0;
+ if (tx[u] == xtmp && j <= i) addme = 0;
+ }
+ }
+ }
+
+ // offload ghost check
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (offload_noghost) {
+ if (j < nlocal) {
+ if (i < offload_end) addme = 0;
+ } else if (offload) addme = 0;
+ }
+ #endif
+
+ int pj;
+ if (THREE) pj = j;
+ if (need_ic) {
+ int no_special;
+ ominimum_image_check(no_special, delx, dely, delz);
+ if (no_special)
+ j = -j - 1;
+ }
+
+ if (THREE) {
+ const int jtag = tag[pj];
+ int flist = 0;
+ if (itag > jtag) {
+ if ((itag+jtag) % 2 == 0) flist = 1;
+ } else if (itag < jtag) {
+ if ((itag+jtag) % 2 == 1) flist = 1;
+ } else {
+ if (tz[u] < ztmp) flist = 1;
+ else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
+ else if (tz[u] == ztmp && ty[u] == ytmp && tx[u] < xtmp)
+ flist = 1;
+ }
+ if (addme) {
+ if (flist)
+ neighptr2[n2++] = j;
+ else
+ neighptr[n++] = j;
+ }
+ } else {
+ if (addme)
+ neighptr[n++] = j;
+ }
+ } // for u
+
+ #ifndef _LMP_INTEL_OFFLOAD
+ if (exclude) {
+ int alln = n;
+ if (THREE) n = pack_offset;
+ else n = 0;
+ for (int u = pack_offset; u < alln; u++) {
+ const int j = neighptr[u];
+ int pj = j;
+ if (need_ic)
+ if (pj < 0) pj = -j - 1;
+ const int jtype = x[pj].w;
+ if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+ neighptr[n++] = j;
+ }
+ if (THREE) {
+ alln = n2;
+ n2 = pack_offset + maxnbors;
+ for (int u = pack_offset + maxnbors; u < alln; u++) {
+ const int j = neighptr[u];
+ int pj = j;
+ if (need_ic)
+ if (pj < 0) pj = -j - 1;
+ const int jtype = x[pj].w;
+ if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+ neighptr[n2++] = j;
+ }
+ }
+ }
+ #endif
+ int ns;
+ if (THREE) {
+ int alln = n;
+ ns = n - pack_offset;
+ atombin[i] = ns;
+ n = lane;
+ for (int u = pack_offset; u < alln; u++) {
+ neighptr[n] = neighptr[u];
+ n += pack_width;
+ }
+ ns += n2 - pack_offset - maxnbors;
+ for (int u = pack_offset + maxnbors; u < n2; u++) {
+ neighptr[n] = neighptr[u];
+ n += pack_width;
+ }
+ if (ns > maxnbors) *overflow = 1;
+ } else
+ if (n > maxnbors) *overflow = 1;
+
+ ilist[i] = i;
+ cnumneigh[i] = ct;
+ if (THREE) {
+ cnumneigh[i] += lane;
+ numneigh[i] = ns;
+ } else {
+ int edge = (n % pad_width);
+ if (edge) {
+ const int pad_end = n + (pad_width - edge);
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+ avg=INTEL_COMPILE_WIDTH/2
+ #endif
+ for ( ; n < pad_end; n++)
+ neighptr[n] = e_nall;
+ }
+ numneigh[i] = n;
+ }
+
+ if (THREE) {
+ if (ns > max_chunk) max_chunk = ns;
+ lane++;
+ if (lane == pack_width) {
+ ct += max_chunk * pack_width;
+ const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
+ const int edge = (ct % alignb);
+ if (edge) ct += alignb - edge;
+ neighptr = firstneigh + ct;
+ max_chunk = 0;
+ pack_offset = maxnbors * pack_width;
+ lane = 0;
+ if (ct + obound > list_size) {
+ if (i < ito - 1) {
+ *overflow = 1;
+ ct = (ifrom + tid * 2) * maxnbors;
+ }
+ }
+ }
+ } else {
+ ct += n;
+ const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
+ const int edge = (ct % alignb);
+ if (edge) ct += alignb - edge;
+ neighptr = firstneigh + ct;
+ if (ct + obound > list_size) {
+ if (i < ito - 1) {
+ *overflow = 1;
+ ct = (ifrom + tid * 2) * maxnbors;
+ }
+ }
+ }
+ }
+
+ if (*overflow == 1)
+ for (int i = ifrom; i < ito; i++)
+ numneigh[i] = 0;
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ int vlmin = lmin, vlmax = lmax, vgmin = gmin, vgmax = gmax;
+ int ghost_offset = 0, nall_offset = e_nall;
+ if (separate_buffers) {
+ for (int i = ifrom; i < ito; ++i) {
+ int * _noalias jlist = firstneigh + cnumneigh[i];
+ const int jnum = numneigh[i];
+ #if __INTEL_COMPILER+0 > 1499
+ #pragma vector aligned
+ #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin)
+ #endif
+ for (int jj = 0; jj < jnum; jj++) {
+ int j = jlist[jj];
+ if (need_ic && j < 0) j = -j - 1;
+ if (j < nlocal) {
+ if (j < vlmin) vlmin = j;
+ if (j > vlmax) vlmax = j;
+ } else {
+ if (j < vgmin) vgmin = j;
+ if (j > vgmax) vgmax = j;
+ }
+ }
+ }
+ lmin = MIN(lmin,vlmin);
+ gmin = MIN(gmin,vgmin);
+ lmax = MAX(lmax,vlmax);
+ gmax = MAX(gmax,vgmax);
+
+ #if defined(_OPENMP)
+ #pragma omp critical
+ #endif
+ {
+ if (lmin < overflow[LMP_LOCAL_MIN]) overflow[LMP_LOCAL_MIN] = lmin;
+ if (lmax > overflow[LMP_LOCAL_MAX]) overflow[LMP_LOCAL_MAX] = lmax;
+ if (gmin < overflow[LMP_GHOST_MIN]) overflow[LMP_GHOST_MIN] = gmin;
+ if (gmax > overflow[LMP_GHOST_MAX]) overflow[LMP_GHOST_MAX] = gmax;
+ }
+ #pragma omp barrier
+
+ int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
+ if (nghost < 0) nghost = 0;
+ if (offload) {
+ ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
+ nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
+ } else {
+ ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
+ nall_offset = nlocal + nghost;
+ }
+ } // if separate_buffers
+ #endif
+
+ if (molecular) {
+ for (int i = ifrom; i < ito; ++i) {
+ int * _noalias jlist = firstneigh + cnumneigh[i];
+ const int jnum = numneigh[i];
+
+ if (THREE) {
+ const int trip = jnum * pack_width;
+ for (int jj = 0; jj < trip; jj+=pack_width) {
+ const int j = jlist[jj];
+ if (need_ic && j < 0) {
+ which = 0;
+ jlist[jj] = -j - 1;
+ } else
+ ofind_special(which, special, nspecial, i, tag[j]);
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (j >= nlocal) {
+ if (j == e_nall)
+ jlist[jj] = nall_offset;
+ else if (which)
+ jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
+ else jlist[jj]-=ghost_offset;
+ } else
+ #endif
+ if (which) jlist[jj] = j ^ (which << SBBITS);
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd
+ #endif
+ for (int jj = 0; jj < jnum; jj++) {
+ const int j = jlist[jj];
+ if (need_ic && j < 0) {
+ which = 0;
+ jlist[jj] = -j - 1;
+ } else
+ ofind_special(which, special, nspecial, i, tag[j]);
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (j >= nlocal) {
+ if (j == e_nall)
+ jlist[jj] = nall_offset;
+ else if (which)
+ jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
+ else jlist[jj]-=ghost_offset;
+ } else
+ #endif
+ if (which) jlist[jj] = j ^ (which << SBBITS);
+ }
+ }
+ } // for i
+ } // if molecular
+ #ifdef _LMP_INTEL_OFFLOAD
+ else if (separate_buffers) {
+ for (int i = ifrom; i < ito; ++i) {
+ int * _noalias jlist = firstneigh + cnumneigh[i];
+ const int jnum = numneigh[i];
+ int jj = 0;
+ #pragma vector aligned
+ #pragma simd
+ for (jj = 0; jj < jnum; jj++) {
+ if (jlist[jj] >= nlocal) {
+ if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
+ else jlist[jj] -= ghost_offset;
+ }
+ }
+ }
+ }
+ #endif
+ } // end omp
+ #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+ *timer_compute = MIC_Wtime() - *timer_compute;
+ #endif
+ } // end offload
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (offload) {
+ _fix->stop_watch(TIME_OFFLOAD_LATENCY);
+ _fix->start_watch(TIME_HOST_NEIGHBOR);
+ for (int n = 0; n < aend; n++) {
+ ilist[n] = n;
+ numneigh[n] = 0;
+ }
+ } else {
+ for (int i = astart; i < aend; i++)
+ list->firstneigh[i] = firstneigh + cnumneigh[i];
+ if (separate_buffers) {
+ _fix->start_watch(TIME_PACK);
+ _fix->set_neighbor_host_sizes();
+ buffers->pack_sep_from_single(_fix->host_min_local(),
+ _fix->host_used_local(),
+ _fix->host_min_ghost(),
+ _fix->host_used_ghost());
+ _fix->stop_watch(TIME_PACK);
+ }
+ }
+ #else
+ #pragma vector aligned
+ #pragma simd
+ for (int i = astart; i < aend; i++)
+ list->firstneigh[i] = firstneigh + cnumneigh[i];
+ #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
#ifdef _LMP_INTEL_OFFLOAD
void NPairIntel::grow_stencil()
{
@@ -60,8 +732,206 @@ void NPairIntel::grow_stencil()
_off_map_stencil = stencil;
const int * stencil = _off_map_stencil;
const int maxstencil = ns->get_maxstencil();
- #pragma offload_transfer target(mic:_cop) \
+ #pragma offload_transfer target(mic:_cop) \
in(stencil:length(maxstencil) alloc_if(1) free_if(0))
- }
+ }
}
#endif
+
+/* ---------------------------------------------------------------------- */
+
+// ---- Half, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Half, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Tri, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Tri, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Full, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Full, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- 3-body, no IC
+
+template void NPairIntel::bin_newton<float, float, 0, 0, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 0, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 0, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- 3-body, IC
+
+template void NPairIntel::bin_newton<float, float, 0, 1, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 0, 1, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 0, 1, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+#ifdef _LMP_INTEL_OFFLOAD
+
+// ---- Half, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Half, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 0, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Tri, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Tri, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 0, 1, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Full, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- Full, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 0>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- 3-body, no IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 0, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 0, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 0, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+// ---- 3-body, IC, no ghost
+
+template void NPairIntel::bin_newton<float, float, 1, 1, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,float> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<float, double, 1, 1, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<float,double> *, const int, const int,
+ const int);
+template void NPairIntel::bin_newton<double, double, 1, 1, 1, 0, 1>
+ (const int, NeighList *, IntelBuffers<double,double> *, const int, const int,
+ const int);
+
+#endif
diff --git a/src/USER-INTEL/npair_intel.h b/src/USER-INTEL/npair_intel.h
index 06d5d79cacaa0e7af28fdfed08001d5b392cf6c2..55a529b2cb53a044b20a3a0f21f7ce9480ca6e89 100644
--- a/src/USER-INTEL/npair_intel.h
+++ b/src/USER-INTEL/npair_intel.h
@@ -25,10 +25,6 @@
#include "intel_simd.h"
#endif
-#ifdef OUTER_CHUNK
-#include "intel_simd.h"
-#endif
-
#ifdef _LMP_INTEL_OFFLOAD
#pragma offload_attribute(push,target(mic))
#endif
@@ -87,6 +83,10 @@ class NPairIntel : public NPair {
protected:
FixIntel *_fix;
+ template <class flt_t, class acc_t, int, int, int, int, int>
+ void bin_newton(const int, NeighList *, IntelBuffers<flt_t,acc_t> *,
+ const int, const int, const int offload_end = 0);
+
#ifdef _LMP_INTEL_OFFLOAD
int _cop;
int *_off_map_stencil;
diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
index 4f34a484cb760de22c68135b50ccfb80d2c5e0db..07beae1e41683d781b2f80df9dbe2e1d790c66cb 100644
--- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
@@ -55,7 +55,7 @@ PairBuckCoulCutIntel::~PairBuckCoulCutIntel()
void PairBuckCoulCutIntel::compute(int eflag, int vflag)
{
if (fix->precision()==FixIntel::PREC_MODE_MIXED)
- compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
+ compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
force_const_single);
else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -70,8 +70,8 @@ void PairBuckCoulCutIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void PairBuckCoulCutIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
@@ -85,57 +85,51 @@ void PairBuckCoulCutIntel::compute(int eflag, int vflag,
if (ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
- IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
-
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc,
- const int astart, const int aend)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc,
+ const int astart, const int aend)
{
const int inum = aend - astart;
if (inum == 0) return;
@@ -165,9 +159,9 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -204,31 +198,30 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
*timer_compute = MIC_Wtime();
#endif
- IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
- f_stride, x, q);
+ IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+ f_stride, x, q);
acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = oecoul = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = oecoul = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+ else foff = -minlocal;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
- for (int i = iifrom; i < iito; ++i) {
+ for (int i = iifrom; i < iito; i += iip) {
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
@@ -240,21 +233,20 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
acc_t fxtmp,fytmp,fztmp,fwtmp;
acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
-
+
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
const flt_t qtmp = q[i];
fxtmp = fytmp = fztmp = (acc_t)0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+ if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+ if (NEWTON_PAIR == 0)
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- }
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
- sv0, sv1, sv2, sv3, sv4, sv5)
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+ sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int jj = 0; jj < jnum; jj++) {
flt_t forcecoul, forcebuck, evdwl, ecoul;
@@ -270,19 +262,19 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
const flt_t rsq = delx * delx + dely * dely + delz * delz;
const flt_t r = sqrt(rsq);
const flt_t r2inv = (flt_t)1.0 / rsq;
-
- #ifdef INTEL_VMASK
+
+ #ifdef INTEL_VMASK
if (rsq < c_cuti[jtype].cut_coulsq) {
#endif
forcecoul = qqrd2e * qtmp*q[j]/r;
- if (EFLAG)
+ if (EFLAG)
ecoul = forcecoul;
if (sbindex){
const flt_t factor_coul = special_coul[sbindex];
forcecoul *= factor_coul;
if(EFLAG)
ecoul *= factor_coul;
-
+
}
#ifdef INTEL_VMASK
}
@@ -290,7 +282,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
if (rsq >= c_cuti[jtype].cut_coulsq)
{ forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
#endif
-
+
#ifdef INTEL_VMASK
if (rsq < c_cuti[jtype].cut_ljsq) {
#endif
@@ -298,14 +290,14 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
flt_t rexp = exp(-r * c_forcei[jtype].rhoinv);
forcebuck = r * rexp * c_forcei[jtype].buck1 -
r6inv * c_forcei[jtype].buck2;
- if (EFLAG)
+ if (EFLAG)
evdwl = rexp * c_energyi[jtype].a -
r6inv * c_energyi[jtype].c -
c_energyi[jtype].offset;
if (sbindex) {
const flt_t factor_lj = special_lj[sbindex];
forcebuck *= factor_lj;
- if (EFLAG)
+ if (EFLAG)
evdwl *= factor_lj;
}
#ifdef INTEL_VMASK
@@ -319,71 +311,72 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
if (rsq < c_cuti[jtype].cutsq) {
#endif
const flt_t fpair = (forcecoul + forcebuck) * r2inv;
- fxtmp += delx * fpair;
- fytmp += dely * fpair;
- fztmp += delz * fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx * fpair;
- f[j].y -= dely * fpair;
- f[j].z -= delz * fpair;
- }
-
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_PAIR || i < nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j < nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- sevdwl += ev_pre * evdwl;
- secoul += ev_pre * ecoul;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- if (NEWTON_PAIR || j < nlocal)
- f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- }
+ const flt_t fpx = fpair * delx;
+ fxtmp += fpx;
+ if (NEWTON_PAIR) f[j].x -= fpx;
+ const flt_t fpy = fpair * dely;
+ fytmp += fpy;
+ if (NEWTON_PAIR) f[j].y -= fpy;
+ const flt_t fpz = fpair * delz;
+ fztmp += fpz;
+ if (NEWTON_PAIR) f[j].z -= fpz;
+
+
+ if (EFLAG) {
+ sevdwl += evdwl;
+ secoul += ecoul;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+ if (NEWTON_PAIR)
+ f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
}
- IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
}
+ if (NEWTON_PAIR == 0)
+ IP_PRE_ev_tally_nborv(vflag, delx, dely, delz, fpx, fpy, fpz);
#ifdef INTEL_VMASK
}
#endif
} // for jj
-
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
-
- IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+ if (NEWTON_PAIR) {
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ } else {
+ f[i].x = fxtmp;
+ f[i].y = fytmp;
+ f[i].z = fztmp;
+ }
+ IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} // end of omp parallel region
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = oecoul;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+
+ IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+ ev_global[0] = oevdwl;
+ ev_global[1] = oecoul;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)0.5;
+ ov1 *= (acc_t)0.5;
+ ov2 *= (acc_t)0.5;
+ ov3 *= (acc_t)0.5;
+ ov4 *= (acc_t)0.5;
+ ov5 *= (acc_t)0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -395,7 +388,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -406,6 +399,10 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
void PairBuckCoulCutIntel::init_style()
{
PairBuckCoulCut::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -413,7 +410,7 @@ void PairBuckCoulCutIntel::init_style()
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
-
+
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD
_cop = fix->coprocessor_number();
@@ -495,9 +492,9 @@ void PairBuckCoulCutIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void PairBuckCoulCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
- const int ntable,
- Memory *memory,
- const int cop) {
+ const int ntable,
+ Memory *memory,
+ const int cop) {
if ( (ntypes != _ntypes || ntable != _ntable) ) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@@ -508,12 +505,12 @@ void PairBuckCoulCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
c_cut_t * oc_cut = c_cut[0];
if (ospecial_lj != NULL && oc_force != NULL && oc_cut != NULL &&
- oc_energy != NULL && ospecial_coul != NULL &&
+ oc_energy != NULL && ospecial_coul != NULL &&
_cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
- nocopy(oc_cut: alloc_if(0) free_if(1))
+ nocopy(oc_cut: alloc_if(0) free_if(1))
}
#endif
@@ -537,7 +534,7 @@ void PairBuckCoulCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
c_cut_t * oc_cut = c_cut[0];
int tp1sq = ntypes*ntypes;
if (ospecial_lj != NULL && oc_force != NULL && oc_cut != NULL &&
- oc_energy != NULL && ospecial_coul != NULL &&
+ oc_energy != NULL && ospecial_coul != NULL &&
cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.h b/src/USER-INTEL/pair_buck_coul_cut_intel.h
index 6590cd9c16041b700164033e6b0019f535234dfb..72043239035fdaec85d0f29c853470fed8be6782 100644
--- a/src/USER-INTEL/pair_buck_coul_cut_intel.h
+++ b/src/USER-INTEL/pair_buck_coul_cut_intel.h
@@ -49,10 +49,10 @@ class PairBuckCoulCutIntel : public PairBuckCoulCut {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc);
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+ template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc, const int astart, const int aend);
+ IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
@@ -75,7 +75,7 @@ class PairBuckCoulCutIntel : public PairBuckCoulCut {
~ForceConst() { set_ntypes(0,0,NULL,_cop); }
void set_ntypes(const int ntypes, const int ntable, Memory *memory,
- const int cop);
+ const int cop);
private:
int _ntypes, _ntable, _cop;
diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
index 9319f531e159b9e7849528d905ab30475f894264..995e2e85839d3503fdefd8cc9100a7d49a78f19c 100644
--- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp
@@ -55,7 +55,7 @@ PairBuckCoulLongIntel::~PairBuckCoulLongIntel()
void PairBuckCoulLongIntel::compute(int eflag, int vflag)
{
if (fix->precision()==FixIntel::PREC_MODE_MIXED)
- compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
+ compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
force_const_single);
else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -70,8 +70,8 @@ void PairBuckCoulLongIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void PairBuckCoulLongIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
@@ -85,57 +85,51 @@ void PairBuckCoulLongIntel::compute(int eflag, int vflag,
if (_lrt == 0 && ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
- IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
-
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc,
- const int astart, const int aend)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc,
+ const int astart, const int aend)
{
const int inum = aend - astart;
if (inum == 0) return;
@@ -170,11 +164,19 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
const int ntypes = atom->ntypes + 1;
const int eatom = this->eflag_atom;
+ flt_t * _noalias const ccachex = buffers->get_ccachex();
+ flt_t * _noalias const ccachey = buffers->get_ccachey();
+ flt_t * _noalias const ccachez = buffers->get_ccachez();
+ flt_t * _noalias const ccachew = buffers->get_ccachew();
+ int * _noalias const ccachei = buffers->get_ccachei();
+ int * _noalias const ccachej = buffers->get_ccachej();
+ const int ccache_stride = _ccache_stride;
+
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -208,8 +210,10 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(q:length(q_size) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
+ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
+ in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
in(astart,nthreads,qqrd2e,g_ewald,inum,nall,ntypes,vflag,eatom) \
- in(f_stride,nlocal,minlocal,separate_flag,offload) \
+ in(ccache_stride,f_stride,nlocal,minlocal,separate_flag,offload) \
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
out(timer_compute:length(1) alloc_if(0) free_if(0)) \
@@ -220,129 +224,149 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
*timer_compute = MIC_Wtime();
#endif
- IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
- f_stride, x, q);
+ IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+ f_stride, x, q);
acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = oecoul = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = oecoul = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
-
- for (int i = iifrom; i < iito; ++i) {
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+ else foff = -minlocal;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+ const int toffs = tid * ccache_stride;
+ flt_t * _noalias const tdelx = ccachex + toffs;
+ flt_t * _noalias const tdely = ccachey + toffs;
+ flt_t * _noalias const tdelz = ccachez + toffs;
+ flt_t * _noalias const trsq = ccachew + toffs;
+ int * _noalias const tj = ccachei + toffs;
+ int * _noalias const tjtype = ccachej + toffs;
+
+ for (int i = iifrom; i < iito; i += iip) {
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off;
const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off;
- const flt_t * _noalias const rho_invi = rho_inv + ptr_off;
+ const flt_t * _noalias const rho_invi = rho_inv + ptr_off;
const int * _noalias const jlist = firstneigh + cnumneigh[i];
const int jnum = numneigh[i];
acc_t fxtmp,fytmp,fztmp,fwtmp;
- acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+ acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
const flt_t qtmp = q[i];
fxtmp = fytmp = fztmp = (acc_t)0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
- if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- }
+ if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+ if (NEWTON_PAIR == 0)
+ if (vflag == 1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+ int ej = 0;
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
- sv0, sv1, sv2, sv3, sv4, sv5)
+ #pragma ivdep
#endif
for (int jj = 0; jj < jnum; jj++) {
- flt_t forcecoul, forcebuck, evdwl, ecoul;
- forcecoul = forcebuck = evdwl = ecoul = (flt_t)0.0;
-
- const int sbindex = jlist[jj] >> SBBITS & 3;
const int j = jlist[jj] & NEIGHMASK;
-
const flt_t delx = xtmp - x[j].x;
const flt_t dely = ytmp - x[j].y;
const flt_t delz = ztmp - x[j].z;
const int jtype = x[j].w;
const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+ if (rsq < c_forcei[jtype].cutsq) {
+ trsq[ej]=rsq;
+ tdelx[ej]=delx;
+ tdely[ej]=dely;
+ tdelz[ej]=delz;
+ tjtype[ej]=jtype;
+ tj[ej]=jlist[jj];
+ ej++;
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+ sv0, sv1, sv2, sv3, sv4, sv5)
+ #endif
+ for (int jj = 0; jj < ej; jj++) {
+ flt_t forcecoul, forcebuck, evdwl, ecoul;
+ forcecoul = forcebuck = evdwl = ecoul = (flt_t)0.0;
+
+ const int j = tj[jj] & NEIGHMASK;
+ const int sbindex = tj[jj] >> SBBITS & 3;
+ const int jtype = tjtype[jj];
+ const flt_t rsq = trsq[jj];
const flt_t r2inv = (flt_t)1.0 / rsq;
const flt_t r = (flt_t)1.0 / sqrt(r2inv);
- #ifdef INTEL_VMASK
- if (rsq < c_forcei[jtype].cutsq) {
+ #ifdef INTEL_ALLOW_TABLE
+ if (!ncoultablebits || rsq <= tabinnersq) {
#endif
- #ifdef INTEL_ALLOW_TABLE
- if (!ncoultablebits || rsq <= tabinnersq) {
- #endif
- const flt_t A1 = 0.254829592;
- const flt_t A2 = -0.284496736;
- const flt_t A3 = 1.421413741;
- const flt_t A4 = -1.453152027;
- const flt_t A5 = 1.061405429;
- const flt_t EWALD_F = 1.12837917;
- const flt_t INV_EWALD_P = 1.0 / 0.3275911;
-
- const flt_t grij = g_ewald * r;
- const flt_t expm2 = exp(-grij * grij);
- const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
- const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
- const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
- forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
- if (EFLAG) ecoul = prefactor * erfc;
-
- const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
- prefactor;
- forcecoul -= adjust;
- if (EFLAG) ecoul -= adjust;
-
- #ifdef INTEL_ALLOW_TABLE
- } else {
- float rsq_lookup = rsq;
- const int itable = (__intel_castf32_u32(rsq_lookup) &
- ncoulmask) >> ncoulshiftbits;
- const flt_t fraction = (rsq_lookup - table[itable].r) *
- table[itable].dr;
-
- const flt_t tablet = table[itable].f +
- fraction * table[itable].df;
- forcecoul = qtmp * q[j] * tablet;
- if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
- fraction * detable[itable]);
- if (sbindex) {
- const flt_t table2 = ctable[itable] +
- fraction * dctable[itable];
- const flt_t prefactor = qtmp * q[j] * table2;
- const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
- prefactor;
- forcecoul -= adjust;
- if (EFLAG) ecoul -= adjust;
- }
+ const flt_t A1 = 0.254829592;
+ const flt_t A2 = -0.284496736;
+ const flt_t A3 = 1.421413741;
+ const flt_t A4 = -1.453152027;
+ const flt_t A5 = 1.061405429;
+ const flt_t EWALD_F = 1.12837917;
+ const flt_t INV_EWALD_P = 1.0 / 0.3275911;
+
+ const flt_t grij = g_ewald * r;
+ const flt_t expm2 = exp(-grij * grij);
+ const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
+ const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+ const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
+ forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
+ if (EFLAG) ecoul = prefactor * erfc;
+
+ const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
+ prefactor;
+ forcecoul -= adjust;
+ if (EFLAG) ecoul -= adjust;
+
+ #ifdef INTEL_ALLOW_TABLE
+ } else {
+ float rsq_lookup = rsq;
+ const int itable = (__intel_castf32_u32(rsq_lookup) &
+ ncoulmask) >> ncoulshiftbits;
+ const flt_t fraction = (rsq_lookup - table[itable].r) *
+ table[itable].dr;
+
+ const flt_t tablet = table[itable].f +
+ fraction * table[itable].df;
+ forcecoul = qtmp * q[j] * tablet;
+ if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
+ fraction * detable[itable]);
+ if (sbindex) {
+ const flt_t table2 = ctable[itable] +
+ fraction * dctable[itable];
+ const flt_t prefactor = qtmp * q[j] * table2;
+ const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
+ prefactor;
+ forcecoul -= adjust;
+ if (EFLAG) ecoul -= adjust;
}
- #endif
- #ifdef INTEL_VMASK
}
- #endif
+ #endif
- #ifdef INTEL_VMASK
+ #ifdef INTEL_VMASK
if (rsq < c_forcei[jtype].cut_ljsq) {
#endif
flt_t r6inv = r2inv * r2inv * r2inv;
@@ -361,80 +385,74 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
#ifdef INTEL_VMASK
}
#else
- if (rsq > c_forcei[jtype].cutsq)
- { forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
if (rsq > c_forcei[jtype].cut_ljsq)
{ forcebuck = (flt_t)0.0; evdwl = (flt_t)0.0; }
#endif
- #ifdef INTEL_VMASK
- if (rsq < c_forcei[jtype].cutsq) {
- #endif
- const flt_t fpair = (forcecoul + forcebuck) * r2inv;
- fxtmp += delx * fpair;
- fytmp += dely * fpair;
- fztmp += delz * fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx * fpair;
- f[j].y -= dely * fpair;
- f[j].z -= delz * fpair;
- }
-
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_PAIR || i < nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j < nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- sevdwl += ev_pre * evdwl;
- secoul += ev_pre * ecoul;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- if (NEWTON_PAIR || j < nlocal)
- f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- }
- }
- IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
+ const flt_t fpair = (forcecoul + forcebuck) * r2inv;
+ const flt_t fpx = fpair * tdelx[jj];
+ fxtmp += fpx;
+ if (NEWTON_PAIR) f[j].x -= fpx;
+ const flt_t fpy = fpair * tdely[jj];
+ fytmp += fpy;
+ if (NEWTON_PAIR) f[j].y -= fpy;
+ const flt_t fpz = fpair * tdelz[jj];
+ fztmp += fpz;
+ if (NEWTON_PAIR) f[j].z -= fpz;
+
+ if (EFLAG) {
+ sevdwl += evdwl;
+ secoul += ecoul;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+ if (NEWTON_PAIR)
+ f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
}
- #ifdef INTEL_VMASK
}
- #endif
+ if (NEWTON_PAIR == 0)
+ IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+ fpx, fpy, fpz);
} // for jj
-
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
- IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+ if (NEWTON_PAIR) {
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ } else {
+ f[i].x = fxtmp;
+ f[i].y = fytmp;
+ f[i].z = fztmp;
+ }
+ IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} // end of omp parallel region
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = oecoul;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+
+ IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+ ev_global[0] = oevdwl;
+ ev_global[1] = oecoul;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)0.5;
+ ov1 *= (acc_t)0.5;
+ ov2 *= (acc_t)0.5;
+ ov3 *= (acc_t)0.5;
+ ov4 *= (acc_t)0.5;
+ ov5 *= (acc_t)0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -446,7 +464,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -457,6 +475,10 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
void PairBuckCoulLongIntel::init_style()
{
PairBuckCoulLong::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -464,7 +486,7 @@ void PairBuckCoulLongIntel::init_style()
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
-
+
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD
_cop = fix->coprocessor_number();
@@ -484,6 +506,13 @@ template <class flt_t, class acc_t>
void PairBuckCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t,acc_t> *buffers)
{
+ int off_ccache = 0;
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (_cop >= 0) off_ccache = 1;
+ #endif
+ buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+ _ccache_stride = buffers->ccache_stride();
+
int tp1 = atom->ntypes + 1;
int ntable = 1;
if (ncoultablebits)
@@ -518,6 +547,9 @@ void PairBuckCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
for (int i = 0; i < tp1; i++) {
for (int j = 0; j < tp1; j++) {
+ if (cutsq[i][j] < cut_ljsq[i][j])
+ error->all(FLERR,
+ "Intel variant of lj/buck/coul/long expects lj cutoff<=coulombic");
fc.c_force[i][j].cutsq = cutsq[i][j];
fc.c_force[i][j].cut_ljsq = cut_ljsq[i][j];
fc.c_force[i][j].buck1 = buck1[i][j];
@@ -571,9 +603,9 @@ void PairBuckCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void PairBuckCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
- const int ntable,
- Memory *memory,
- const int cop) {
+ const int ntable,
+ Memory *memory,
+ const int cop) {
if ( (ntypes != _ntypes || ntable != _ntable) ) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@@ -593,10 +625,10 @@ void PairBuckCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
ospecial_coul != NULL && _cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
- nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
- nocopy(orho_inv: alloc_if(0) free_if(1)) \
- nocopy(otable: alloc_if(0) free_if(1)) \
- nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
+ nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
+ nocopy(orho_inv: alloc_if(0) free_if(1)) \
+ nocopy(otable: alloc_if(0) free_if(1)) \
+ nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
}
#endif
diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.h b/src/USER-INTEL/pair_buck_coul_long_intel.h
index 57e45174049a001f9f1b92a80ccbac860a07ad7c..ec37c699c8aceee88a29cf1e3d590b127301b879 100644
--- a/src/USER-INTEL/pair_buck_coul_long_intel.h
+++ b/src/USER-INTEL/pair_buck_coul_long_intel.h
@@ -40,7 +40,7 @@ class PairBuckCoulLongIntel : public PairBuckCoulLong {
private:
FixIntel *fix;
- int _cop, _lrt;
+ int _cop, _lrt, _ccache_stride;
template <class flt_t> class ForceConst;
@@ -48,10 +48,10 @@ class PairBuckCoulLongIntel : public PairBuckCoulLong {
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc);
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+ template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc, const int astart, const int aend);
+ IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
@@ -76,7 +76,7 @@ class PairBuckCoulLongIntel : public PairBuckCoulLong {
~ForceConst() { set_ntypes(0,0,NULL,_cop); }
void set_ntypes(const int ntypes, const int ntable, Memory *memory,
- const int cop);
+ const int cop);
private:
int _ntypes, _ntable, _cop;
diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp
index 4815d1e0257fe10d55427724f23ec8b86cf8ef47..8c63d2e62d5d9a419ec627d9da01bbf64cfd77a3 100644
--- a/src/USER-INTEL/pair_buck_intel.cpp
+++ b/src/USER-INTEL/pair_buck_intel.cpp
@@ -48,7 +48,7 @@ PairBuckIntel::~PairBuckIntel()
void PairBuckIntel::compute(int eflag, int vflag)
{
if (fix->precision()==FixIntel::PREC_MODE_MIXED)
- compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
+ compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
force_const_single);
else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -63,8 +63,8 @@ void PairBuckIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void PairBuckIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
@@ -78,57 +78,51 @@ void PairBuckIntel::compute(int eflag, int vflag,
if (ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
- IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
-
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairBuckIntel::eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc,
- const int astart, const int aend)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc,
+ const int astart, const int aend)
{
const int inum = aend - astart;
if (inum == 0) return;
@@ -152,9 +146,9 @@ void PairBuckIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -166,7 +160,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
int *overflow = fix->get_off_overflow_flag();
double *timer_compute = fix->off_watch_pair();
// Redeclare as local variables for offload
-
+
if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
#pragma offload target(mic:_cop) if(offload) \
in(special_lj:length(0) alloc_if(0) free_if(0)) \
@@ -188,31 +182,30 @@ void PairBuckIntel::eval(const int offload, const int vflag,
*timer_compute = MIC_Wtime();
#endif
- IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
- f_stride, x, 0);
+ IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+ f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+ else foff = -minlocal;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
- for (int i = iifrom; i < iito; ++i) {
+ for (int i = iifrom; i < iito; i += iip) {
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
@@ -222,24 +215,23 @@ void PairBuckIntel::eval(const int offload, const int vflag,
const int jnum = numneigh[i];
acc_t fxtmp,fytmp,fztmp,fwtmp;
- acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
+ acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
fxtmp = fytmp = fztmp = (acc_t)0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+ if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+ if (NEWTON_PAIR == 0)
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- }
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
- sv0, sv1, sv2, sv3, sv4, sv5)
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+ sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int jj = 0; jj < jnum; jj++) {
-
+
flt_t forcebuck, evdwl;
forcebuck = evdwl = (flt_t)0.0;
@@ -253,7 +245,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
const flt_t rsq = delx * delx + dely * dely + delz * delz;
const flt_t r = sqrt(rsq);
const flt_t r2inv = (flt_t)1.0 / rsq;
-
+
#ifdef INTEL_VMASK
if (rsq < c_forcei[jtype].cutsq) {
#endif
@@ -265,7 +257,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
#ifndef INTEL_VMASK
if (rsq > c_forcei[jtype].cutsq)
forcebuck =(flt_t)0.0;
- #endif
+ #endif
if (EFLAG) {
evdwl = rexp * c_energyi[jtype].a -
r6inv * c_energyi[jtype].c -
@@ -280,73 +272,74 @@ void PairBuckIntel::eval(const int offload, const int vflag,
if (sbindex) {
const flt_t factor_lj = special_lj[sbindex];
forcebuck *= factor_lj;
- if (EFLAG)
+ if (EFLAG)
evdwl *= factor_lj;
}
const flt_t fpair = forcebuck * r2inv;
- fxtmp += delx * fpair;
- fytmp += dely * fpair;
- fztmp += delz * fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx * fpair;
- f[j].y -= dely * fpair;
- f[j].z -= delz * fpair;
- }
-
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_PAIR || i < nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j < nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- sevdwl += ev_pre * evdwl;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += (flt_t)0.5 * evdwl;
- if (NEWTON_PAIR || j < nlocal)
- f[j].w += (flt_t)0.5 * evdwl;
- }
+ const flt_t fpx = fpair * delx;
+ fxtmp += fpx;
+ if (NEWTON_PAIR) f[j].x -= fpx;
+ const flt_t fpy = fpair * dely;
+ fytmp += fpy;
+ if (NEWTON_PAIR) f[j].y -= fpy;
+ const flt_t fpz = fpair * delz;
+ fztmp += fpz;
+ if (NEWTON_PAIR) f[j].z -= fpz;
+
+ if (EFLAG) {
+ sevdwl += evdwl;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl;
+ if (NEWTON_PAIR)
+ f[j].w += (flt_t)0.5 * evdwl;
}
- IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
}
+ if (NEWTON_PAIR == 0)
+ IP_PRE_ev_tally_nborv(vflag, delx, dely, delz, fpx, fpy, fpz);
#ifdef INTEL_VMASK
}
#endif
} // for jj
-
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
- IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+ if (NEWTON_PAIR) {
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ } else {
+ f[i].x = fxtmp;
+ f[i].y = fytmp;
+ f[i].z = fztmp;
+ }
+ IP_PRE_ev_tally_atom(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} // end of omp parallel region
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = (acc_t)0;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+
+ IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+ ev_global[0] = oevdwl;
+ ev_global[1] = (acc_t)0;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)0.5;
+ ov1 *= (acc_t)0.5;
+ ov2 *= (acc_t)0.5;
+ ov3 *= (acc_t)0.5;
+ ov4 *= (acc_t)0.5;
+ ov5 *= (acc_t)0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -358,7 +351,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -367,6 +360,10 @@ void PairBuckIntel::eval(const int offload, const int vflag,
void PairBuckIntel::init_style()
{
PairBuck::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -374,7 +371,7 @@ void PairBuckIntel::init_style()
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
-
+
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD
_cop = fix->coprocessor_number();
@@ -445,7 +442,7 @@ void PairBuckIntel::pack_force_const(ForceConst<flt_t> &fc,
/* ---------------------------------------------------------------------- */
template <class flt_t>
-void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
+void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
Memory *memory,
const int cop) {
if ( (ntypes != _ntypes ) ) {
@@ -455,8 +452,8 @@ void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
c_force_t * oc_force = c_force[0];
c_energy_t * oc_energy = c_energy[0];
- if (ospecial_lj != NULL && oc_force != NULL &&
- oc_energy != NULL &&
+ if (ospecial_lj != NULL && oc_force != NULL &&
+ oc_energy != NULL &&
_cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: alloc_if(0) free_if(1)) \
@@ -479,8 +476,8 @@ void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
c_force_t * oc_force = c_force[0];
c_energy_t * oc_energy = c_energy[0];
int tp1sq = ntypes*ntypes;
- if (ospecial_lj != NULL && oc_force != NULL &&
- oc_energy != NULL &&
+ if (ospecial_lj != NULL && oc_force != NULL &&
+ oc_energy != NULL &&
cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
diff --git a/src/USER-INTEL/pair_buck_intel.h b/src/USER-INTEL/pair_buck_intel.h
index 4f039c3f9747dd93891117774dbb581f6d49442d..ab5e135262a378d89b0975376ffca91afe4ad9fc 100644
--- a/src/USER-INTEL/pair_buck_intel.h
+++ b/src/USER-INTEL/pair_buck_intel.h
@@ -48,10 +48,10 @@ private:
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc);
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+ template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc, const int astart, const int aend);
+ IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
@@ -59,7 +59,7 @@ private:
template <class flt_t>
class ForceConst {
-
+
public:
typedef struct { flt_t buck1, buck2, rhoinv, cutsq; } c_force_t;
typedef struct { flt_t a, c, offset, pad; } c_energy_t;
@@ -78,7 +78,7 @@ private:
int _ntypes, _cop;
Memory *_memory;
};
-
+
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
};
diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp
index f8c972ab8b8d634ac31da85e44e88d8e76d9536a..b97128bf9ff434fbc71c02d204c25128e9583a20 100644
--- a/src/USER-INTEL/pair_eam_intel.cpp
+++ b/src/USER-INTEL/pair_eam_intel.cpp
@@ -74,8 +74,8 @@ void PairEAMIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void PairEAMIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag, vflag);
@@ -90,78 +90,58 @@ void PairEAMIntel::compute(int eflag, int vflag,
if (ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
if (_onetype) {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
} else {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<0,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<0,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<0,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<0,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
@@ -169,11 +149,10 @@ void PairEAMIntel::compute(int eflag, int vflag,
/* ---------------------------------------------------------------------- */
-template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t,
- class acc_t>
+template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairEAMIntel::eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc,
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc,
const int astart, const int aend)
{
const int inum = aend - astart;
@@ -186,7 +165,10 @@ void PairEAMIntel::eval(const int offload, const int vflag,
nmax = atom->nmax;
int edge = (nmax * sizeof(acc_t)) % INTEL_DATA_ALIGN;
if (edge) nmax += (INTEL_DATA_ALIGN - edge) / sizeof(acc_t);
- memory->create(rho,nmax*comm->nthreads,"pair:rho");
+ if (NEWTON_PAIR)
+ memory->create(rho,nmax*comm->nthreads,"pair:rho");
+ else
+ memory->create(rho,nmax,"pair:rho");
memory->create(fp,nmax,"pair:fp");
// Use single precision allocation for single/mixed mode
// Keep double version for single and swap_eam
@@ -222,9 +204,17 @@ void PairEAMIntel::eval(const int offload, const int vflag,
const int ntypes = atom->ntypes + 1;
const int eatom = this->eflag_atom;
+ flt_t * _noalias const ccachex = buffers->get_ccachex();
+ flt_t * _noalias const ccachey = buffers->get_ccachey();
+ flt_t * _noalias const ccachez = buffers->get_ccachez();
+ flt_t * _noalias const ccachew = buffers->get_ccachew();
+ int * _noalias const ccachei = buffers->get_ccachei();
+ int * _noalias const ccachej = buffers->get_ccachej();
+ const int ccache_stride = _ccache_stride;
+
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
buffers, offload, fix, separate_flag,
x_size, q_size, ev_size, f_stride);
@@ -252,123 +242,146 @@ void PairEAMIntel::eval(const int offload, const int vflag,
f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(fp_f, f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int iifrom, iito, tid;
- IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads,
- INTEL_VECTOR_WIDTH);
+ IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads,
+ INTEL_VECTOR_WIDTH);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
- double * _noalias const trho = rho + tid*nmax;
- if (NEWTON_PAIR)
- memset(trho, 0, nall * sizeof(double));
- else
- memset(trho, 0, nlocal * sizeof(double));
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+ else foff = -minlocal;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) foff = tid * nmax;
+ else foff = 0;
+ double * _noalias const trho = rho + foff;
+ if (NEWTON_PAIR) {
+ memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+ memset(trho, 0, nall * sizeof(double));
+ }
+
+ const int toffs = tid * ccache_stride;
+ flt_t * _noalias const tdelx = ccachex + toffs;
+ flt_t * _noalias const tdely = ccachey + toffs;
+ flt_t * _noalias const tdelz = ccachez + toffs;
+ flt_t * _noalias const trsq = ccachew + toffs;
+ int * _noalias const tj = ccachei + toffs;
+ int * _noalias const tjtype = ccachej + toffs;
flt_t oscale;
int rhor_joff, frho_ioff;
if (ONETYPE) {
const int ptr_off=_onetype * ntypes + _onetype;
- oscale = scale_f[ptr_off];
- int rhor_ioff = istride * _onetype;
- rhor_joff = rhor_ioff + _onetype * jstride;
- frho_ioff = fstride * _onetype;
+ oscale = scale_f[ptr_off];
+ int rhor_ioff = istride * _onetype;
+ rhor_joff = rhor_ioff + _onetype * jstride;
+ frho_ioff = fstride * _onetype;
}
for (int i = iifrom; i < iito; ++i) {
int itype, rhor_ioff;
- if (!ONETYPE) {
+ if (!ONETYPE) {
itype = x[i].w;
- rhor_ioff = istride * itype;
- }
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
-
- const flt_t xtmp = x[i].x;
- const flt_t ytmp = x[i].y;
- const flt_t ztmp = x[i].z;
-
- acc_t rhoi = (acc_t)0.0;
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd reduction(+:rhoi)
- #endif
- for (int jj = 0; jj < jnum; jj++) {
- int j, jtype;
- j = jlist[jj] & NEIGHMASK;
-
+ rhor_ioff = istride * itype;
+ }
+ const int * _noalias const jlist = firstneigh + cnumneigh[i];
+ const int jnum = numneigh[i];
+
+ const flt_t xtmp = x[i].x;
+ const flt_t ytmp = x[i].y;
+ const flt_t ztmp = x[i].z;
+
+ acc_t rhoi = (acc_t)0.0;
+ int ej = 0;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
+ for (int jj = 0; jj < jnum; jj++) {
+ const int j = jlist[jj] & NEIGHMASK;
const flt_t delx = xtmp - x[j].x;
const flt_t dely = ytmp - x[j].y;
const flt_t delz = ztmp - x[j].z;
- const flt_t rsq = delx*delx + dely*dely + delz*delz;
-
- if (rsq < fcutforcesq) {
- if (!ONETYPE) jtype = x[j].w;
- flt_t p = sqrt(rsq)*frdr + (flt_t)1.0;
- int m = static_cast<int> (p);
- m = MIN(m,nr-1);
- p -= m;
- p = MIN(p,(flt_t)1.0);
- if (!ONETYPE)
- rhor_joff = rhor_ioff + jtype * jstride;
- const int joff = rhor_joff + m;
- flt_t ra;
- ra = ((rhor_spline_e[joff].a*p + rhor_spline_e[joff].b) * p +
- rhor_spline_e[joff].c) * p + rhor_spline_e[joff].d;
- rhoi += ra;
- if (NEWTON_PAIR || j < nlocal) {
- if (!ONETYPE) {
- const int ioff = jtype * istride + itype * jstride + m;
- ra = ((rhor_spline_e[ioff].a*p + rhor_spline_e[ioff].b)*p +
- rhor_spline_e[ioff].c) * p + rhor_spline_e[ioff].d;
- }
- trho[j] += ra;
+ const flt_t rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq < fcutforcesq) {
+ trsq[ej]=rsq;
+ if (!ONETYPE) tjtype[ej]=x[j].w;
+ tj[ej]=jlist[jj];
+ ej++;
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd reduction(+:rhoi)
+ #endif
+ for (int jj = 0; jj < ej; jj++) {
+ int jtype;
+ const int j = tj[jj] & NEIGHMASK;
+ if (!ONETYPE) jtype = tjtype[jj];
+ const flt_t rsq = trsq[jj];
+ flt_t p = sqrt(rsq)*frdr + (flt_t)1.0;
+ int m = static_cast<int> (p);
+ m = MIN(m,nr-1);
+ p -= m;
+ p = MIN(p,(flt_t)1.0);
+ if (!ONETYPE)
+ rhor_joff = rhor_ioff + jtype * jstride;
+ const int joff = rhor_joff + m;
+ flt_t ra;
+ ra = ((rhor_spline_e[joff].a*p + rhor_spline_e[joff].b) * p +
+ rhor_spline_e[joff].c) * p + rhor_spline_e[joff].d;
+ rhoi += ra;
+ if (NEWTON_PAIR) {
+ if (!ONETYPE) {
+ const int ioff = jtype * istride + itype * jstride + m;
+ ra = ((rhor_spline_e[ioff].a*p + rhor_spline_e[ioff].b)*p +
+ rhor_spline_e[ioff].c) * p + rhor_spline_e[ioff].d;
}
+ trho[j] += ra;
}
} // for jj
- trho[i] += rhoi;
+ if (NEWTON_PAIR)
+ trho[i] += rhoi;
+ else
+ trho[i] = rhoi;
} // for i
#if defined(_OPENMP)
- if (nthreads > 1) {
+ if (NEWTON_PAIR && nthreads > 1) {
#pragma omp barrier
- if (tid == 0) {
- int rcount;
- if (NEWTON_PAIR) rcount = nall;
- else rcount = nlocal;
- if (nthreads == 2) {
+ if (tid == 0) {
+ const int rcount = nall;
+ if (nthreads == 2) {
double *trho2 = rho + nmax;
- #pragma vector aligned
+ #pragma vector aligned
#pragma simd
- for (int n = 0; n < rcount; n++)
- rho[n] += trho2[n];
+ for (int n = 0; n < rcount; n++)
+ rho[n] += trho2[n];
} else if (nthreads == 4) {
double *trho2 = rho + nmax;
- double *trho3 = trho2 + nmax;
- double *trho4 = trho3 + nmax;
- #pragma vector aligned
- #pragma simd
- for (int n = 0; n < rcount; n++)
- rho[n] += trho2[n] + trho3[n] + trho4[n];
+ double *trho3 = trho2 + nmax;
+ double *trho4 = trho3 + nmax;
+ #pragma vector aligned
+ #pragma simd
+ for (int n = 0; n < rcount; n++)
+ rho[n] += trho2[n] + trho3[n] + trho4[n];
} else {
- double *trhon = rho + nmax;
- for (int t = 1; t < nthreads; t++) {
- #pragma vector aligned
- #pragma simd
- for (int n = 0; n < rcount; n++)
- rho[n] += trhon[n];
- trhon += nmax;
+ double *trhon = rho + nmax;
+ for (int t = 1; t < nthreads; t++) {
+ #pragma vector aligned
+ #pragma simd
+ for (int n = 0; n < rcount; n++)
+ rho[n] += trhon[n];
+ trhon += nmax;
}
}
}
@@ -398,32 +411,32 @@ void PairEAMIntel::eval(const int offload, const int vflag,
#pragma simd reduction(+:tevdwl)
#endif
for (int i = iifrom; i < iito; ++i) {
- int itype;
- if (!ONETYPE) itype = x[i].w;
- flt_t p = rho[i]*frdrho + (flt_t)1.0;
- int m = static_cast<int> (p);
- m = MAX(1,MIN(m,nrho-1));
- p -= m;
- p = MIN(p,(flt_t)1.0);
- if (!ONETYPE) frho_ioff = itype * fstride;
- const int ioff = frho_ioff + m;
- fp_f[i] = (frho_spline_f[ioff].a*p + frho_spline_f[ioff].b)*p +
- frho_spline_f[ioff].c;
- if (EFLAG) {
- flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p +
- frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
- if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
- if (!ONETYPE) {
- const int ptr_off=itype*ntypes + itype;
- oscale = scale_f[ptr_off];
- }
- phi *= oscale;
- tevdwl += phi;
- if (eatom) f[i].w += phi;
- }
+ int itype;
+ if (!ONETYPE) itype = x[i].w;
+ flt_t p = rho[i]*frdrho + (flt_t)1.0;
+ int m = static_cast<int> (p);
+ m = MAX(1,MIN(m,nrho-1));
+ p -= m;
+ p = MIN(p,(flt_t)1.0);
+ if (!ONETYPE) frho_ioff = itype * fstride;
+ const int ioff = frho_ioff + m;
+ fp_f[i] = (frho_spline_f[ioff].a*p + frho_spline_f[ioff].b)*p +
+ frho_spline_f[ioff].c;
+ if (EFLAG) {
+ flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p +
+ frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
+ if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
+ if (!ONETYPE) {
+ const int ptr_off=itype*ntypes + itype;
+ oscale = scale_f[ptr_off];
+ }
+ phi *= oscale;
+ tevdwl += phi;
+ if (eatom) f[i].w += phi;
+ }
}
if (EFLAG) oevdwl += tevdwl;
-
+
// communicate derivative of embedding function
@@ -431,11 +444,10 @@ void PairEAMIntel::eval(const int offload, const int vflag,
#pragma omp barrier
#endif
- if (tid == 0) {
+ if (tid == 0)
comm->forward_comm_pair(this);
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
- } else
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+ if (NEWTON_PAIR)
+ memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
#if defined(_OPENMP)
#pragma omp barrier
@@ -446,140 +458,158 @@ void PairEAMIntel::eval(const int offload, const int vflag,
for (int i = iifrom; i < iito; ++i) {
int itype, rhor_ioff;
- const flt_t * _noalias scale_fi;
- if (!ONETYPE) {
- itype = x[i].w;
- rhor_ioff = istride * itype;
- scale_fi = scale_f + itype*ntypes;
- }
- const int * _noalias const jlist = firstneigh + cnumneigh[i];
- const int jnum = numneigh[i];
-
- acc_t fxtmp, fytmp, fztmp, fwtmp;
- acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
-
- const flt_t xtmp = x[i].x;
- const flt_t ytmp = x[i].y;
- const flt_t ztmp = x[i].z;
- fxtmp = fytmp = fztmp = (acc_t)0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = (acc_t)0;
- if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+ const flt_t * _noalias scale_fi;
+ if (!ONETYPE) {
+ itype = x[i].w;
+ rhor_ioff = istride * itype;
+ scale_fi = scale_f + itype*ntypes;
}
+ const int * _noalias const jlist = firstneigh + cnumneigh[i];
+ const int jnum = numneigh[i];
+
+ acc_t fxtmp, fytmp, fztmp, fwtmp;
+ acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
+
+ const flt_t xtmp = x[i].x;
+ const flt_t ytmp = x[i].y;
+ const flt_t ztmp = x[i].z;
+ fxtmp = fytmp = fztmp = (acc_t)0;
+ if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+ if (NEWTON_PAIR == 0)
+ if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
- sv0, sv1, sv2, sv3, sv4, sv5)
- #endif
- for (int jj = 0; jj < jnum; jj++) {
- int j, jtype;
- j = jlist[jj] & NEIGHMASK;
-
+ int ej = 0;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
+ for (int jj = 0; jj < jnum; jj++) {
+ const int j = jlist[jj] & NEIGHMASK;
const flt_t delx = xtmp - x[j].x;
const flt_t dely = ytmp - x[j].y;
const flt_t delz = ztmp - x[j].z;
- const flt_t rsq = delx*delx + dely*dely + delz*delz;
-
-
- if (rsq < fcutforcesq) {
- if (!ONETYPE) jtype = x[j].w;
- const flt_t r = sqrt(rsq);
- flt_t p = r*frdr + (flt_t)1.0;
- int m = static_cast<int> (p);
- m = MIN(m,nr-1);
- p -= m;
- p = MIN(p,(flt_t)1.0);
- if (!ONETYPE)
- rhor_joff = rhor_ioff + jtype * jstride;
- const int joff = rhor_joff + m;
- const flt_t rhojp = (rhor_spline_f[joff].a*p +
- rhor_spline_f[joff].b)*p +
- rhor_spline_f[joff].c;
- flt_t rhoip;
- if (!ONETYPE) {
- const int ioff = jtype * istride + itype * jstride + m;
- rhoip = (rhor_spline_f[ioff].a*p + rhor_spline_f[ioff].b)*p +
- rhor_spline_f[ioff].c;
- } else
- rhoip = rhojp;
- const flt_t z2p = (z2r_spline_t[joff].a*p +
- z2r_spline_t[joff].b)*p +
- z2r_spline_t[joff].c;
- const flt_t z2 = ((z2r_spline_t[joff].d*p +
- z2r_spline_t[joff].e)*p +
- z2r_spline_t[joff].f)*p +
- z2r_spline_t[joff].g;
-
- const flt_t recip = (flt_t)1.0/r;
- const flt_t phi = z2*recip;
- const flt_t phip = z2p*recip - phi*recip;
- const flt_t psip = fp_f[i]*rhojp + fp_f[j]*rhoip + phip;
- if (!ONETYPE)
- oscale = scale_fi[jtype];
- const flt_t fpair = -oscale*psip*recip;
-
- fxtmp += delx*fpair;
- fytmp += dely*fpair;
- fztmp += delz*fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx*fpair;
- f[j].y -= dely*fpair;
- f[j].z -= delz*fpair;
- }
+ const flt_t rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq < fcutforcesq) {
+ trsq[ej]=rsq;
+ tdelx[ej]=delx;
+ tdely[ej]=dely;
+ tdelz[ej]=delz;
+ if (!ONETYPE) tjtype[ej]=x[j].w;
+ tj[ej]=jlist[jj];
+ ej++;
+ }
+ }
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_PAIR || i<nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j<nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- const flt_t evdwl = oscale*phi;
- sevdwl += ev_pre * evdwl;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += (flt_t)0.5 * evdwl;
- if (NEWTON_PAIR || j < nlocal)
- f[j].w += (flt_t)0.5 * evdwl;
- }
- }
- IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
- delx, dely, delz);
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+ sv0, sv1, sv2, sv3, sv4, sv5)
+ #endif
+ for (int jj = 0; jj < ej; jj++) {
+ int jtype;
+ const int j = tj[jj] & NEIGHMASK;
+ if (!ONETYPE) jtype = tjtype[jj];
+ const flt_t rsq = trsq[jj];
+ const flt_t r = sqrt(rsq);
+ flt_t p = r*frdr + (flt_t)1.0;
+ int m = static_cast<int> (p);
+ m = MIN(m,nr-1);
+ p -= m;
+ p = MIN(p,(flt_t)1.0);
+ if (!ONETYPE)
+ rhor_joff = rhor_ioff + jtype * jstride;
+ const int joff = rhor_joff + m;
+ const flt_t rhojp = (rhor_spline_f[joff].a*p +
+ rhor_spline_f[joff].b)*p +
+ rhor_spline_f[joff].c;
+ flt_t rhoip;
+ if (!ONETYPE) {
+ const int ioff = jtype * istride + itype * jstride + m;
+ rhoip = (rhor_spline_f[ioff].a*p + rhor_spline_f[ioff].b)*p +
+ rhor_spline_f[ioff].c;
+ } else
+ rhoip = rhojp;
+ const flt_t z2p = (z2r_spline_t[joff].a*p +
+ z2r_spline_t[joff].b)*p +
+ z2r_spline_t[joff].c;
+ const flt_t z2 = ((z2r_spline_t[joff].d*p +
+ z2r_spline_t[joff].e)*p +
+ z2r_spline_t[joff].f)*p +
+ z2r_spline_t[joff].g;
+
+ const flt_t recip = (flt_t)1.0/r;
+ const flt_t phi = z2*recip;
+ const flt_t phip = z2p*recip - phi*recip;
+ const flt_t psip = fp_f[i]*rhojp + fp_f[j]*rhoip + phip;
+ if (!ONETYPE)
+ oscale = scale_fi[jtype];
+ const flt_t fpair = -oscale*psip*recip;
+
+ const flt_t fpx = fpair * tdelx[jj];
+ fxtmp += fpx;
+ if (NEWTON_PAIR) f[j].x -= fpx;
+ const flt_t fpy = fpair * tdely[jj];
+ fytmp += fpy;
+ if (NEWTON_PAIR) f[j].y -= fpy;
+ const flt_t fpz = fpair * tdelz[jj];
+ fztmp += fpz;
+ if (NEWTON_PAIR) f[j].z -= fpz;
+
+ if (EFLAG) {
+ const flt_t evdwl = oscale*phi;
+ sevdwl += evdwl;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl;
+ if (NEWTON_PAIR)
+ f[j].w += (flt_t)0.5 * evdwl;
}
- } // if rsq
+ }
+ if (NEWTON_PAIR == 0)
+ IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+ fpx, fpy, fpz);
} // for jj
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
+ if (NEWTON_PAIR) {
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ } else {
+ f[i].x = fxtmp;
+ f[i].y = fytmp;
+ f[i].z = fztmp;
+ sevdwl *= (acc_t)0.5;
+ }
- IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+ IP_PRE_ev_tally_atom(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
} // for i
- if (vflag == 2) {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
-
+ IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} /// omp
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = (acc_t)0.0;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+
+ IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ ev_global[0] = oevdwl;
+ ev_global[1] = (acc_t)0.0;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)0.5;
+ ov1 *= (acc_t)0.5;
+ ov2 *= (acc_t)0.5;
+ ov3 *= (acc_t)0.5;
+ ov4 *= (acc_t)0.5;
+ ov5 *= (acc_t)0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -591,7 +621,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -604,6 +634,10 @@ void PairEAMIntel::eval(const int offload, const int vflag,
void PairEAMIntel::init_style()
{
PairEAM::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -631,8 +665,15 @@ void PairEAMIntel::init_style()
template <class flt_t, class acc_t>
void PairEAMIntel::pack_force_const(ForceConst<flt_t> &fc,
- IntelBuffers<flt_t,acc_t> *buffers)
+ IntelBuffers<flt_t,acc_t> *buffers)
{
+ int off_ccache = 0;
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (_cop >= 0) off_ccache = 1;
+ #endif
+ buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+ _ccache_stride = buffers->ccache_stride();
+
int tp1 = atom->ntypes + 1;
fc.set_ntypes(tp1,nr,nrho,memory,_cop);
buffers->set_ntypes(tp1);
@@ -643,14 +684,14 @@ void PairEAMIntel::pack_force_const(ForceConst<flt_t> &fc,
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
- cut = init_one(i,j);
- cutneigh = cut + neighbor->skin;
- cutsq[i][j] = cutsq[j][i] = cut*cut;
- cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+ cut = init_one(i,j);
+ cutneigh = cut + neighbor->skin;
+ cutsq[i][j] = cutsq[j][i] = cut*cut;
+ cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
}
}
}
-
+
_onetype=-1;
double oldscale=-1;
for (int i = 1; i < tp1; i++) {
@@ -668,32 +709,32 @@ void PairEAMIntel::pack_force_const(ForceConst<flt_t> &fc,
for (int j = 1; j < tp1; j++) {
fc.scale_f[i][j] = scale[i][j];
if (type2rhor[i][j] >= 0) {
- const int joff = ioff + j * fc.rhor_jstride();
- for (int k = 0; k < nr + 1; k++) {
- if (type2rhor[j][i] != type2rhor[i][j])
- _onetype = 0;
+ const int joff = ioff + j * fc.rhor_jstride();
+ for (int k = 0; k < nr + 1; k++) {
+ if (type2rhor[j][i] != type2rhor[i][j])
+ _onetype = 0;
else if (_onetype < 0)
- _onetype = i;
+ _onetype = i;
if (oldscale < 0)
oldscale = scale[i][j];
else
- if (oldscale != scale[i][j])
- _onetype = 0;
- fc.rhor_spline_f[joff + k].a=rhor_spline[type2rhor[j][i]][k][0];
- fc.rhor_spline_f[joff + k].b=rhor_spline[type2rhor[j][i]][k][1];
- fc.rhor_spline_f[joff + k].c=rhor_spline[type2rhor[j][i]][k][2];
- fc.rhor_spline_e[joff + k].a=rhor_spline[type2rhor[j][i]][k][3];
- fc.rhor_spline_e[joff + k].b=rhor_spline[type2rhor[j][i]][k][4];
- fc.rhor_spline_e[joff + k].c=rhor_spline[type2rhor[j][i]][k][5];
- fc.rhor_spline_e[joff + k].d=rhor_spline[type2rhor[j][i]][k][6];
- fc.z2r_spline_t[joff + k].a=z2r_spline[type2rhor[j][i]][k][0];
- fc.z2r_spline_t[joff + k].b=z2r_spline[type2rhor[j][i]][k][1];
- fc.z2r_spline_t[joff + k].c=z2r_spline[type2rhor[j][i]][k][2];
- fc.z2r_spline_t[joff + k].d=z2r_spline[type2rhor[j][i]][k][3];
- fc.z2r_spline_t[joff + k].e=z2r_spline[type2rhor[j][i]][k][4];
- fc.z2r_spline_t[joff + k].f=z2r_spline[type2rhor[j][i]][k][5];
- fc.z2r_spline_t[joff + k].g=z2r_spline[type2rhor[j][i]][k][6];
- }
+ if (oldscale != scale[i][j])
+ _onetype = 0;
+ fc.rhor_spline_f[joff + k].a=rhor_spline[type2rhor[j][i]][k][0];
+ fc.rhor_spline_f[joff + k].b=rhor_spline[type2rhor[j][i]][k][1];
+ fc.rhor_spline_f[joff + k].c=rhor_spline[type2rhor[j][i]][k][2];
+ fc.rhor_spline_e[joff + k].a=rhor_spline[type2rhor[j][i]][k][3];
+ fc.rhor_spline_e[joff + k].b=rhor_spline[type2rhor[j][i]][k][4];
+ fc.rhor_spline_e[joff + k].c=rhor_spline[type2rhor[j][i]][k][5];
+ fc.rhor_spline_e[joff + k].d=rhor_spline[type2rhor[j][i]][k][6];
+ fc.z2r_spline_t[joff + k].a=z2r_spline[type2rhor[j][i]][k][0];
+ fc.z2r_spline_t[joff + k].b=z2r_spline[type2rhor[j][i]][k][1];
+ fc.z2r_spline_t[joff + k].c=z2r_spline[type2rhor[j][i]][k][2];
+ fc.z2r_spline_t[joff + k].d=z2r_spline[type2rhor[j][i]][k][3];
+ fc.z2r_spline_t[joff + k].e=z2r_spline[type2rhor[j][i]][k][4];
+ fc.z2r_spline_t[joff + k].f=z2r_spline[type2rhor[j][i]][k][5];
+ fc.z2r_spline_t[joff + k].g=z2r_spline[type2rhor[j][i]][k][6];
+ }
}
}
}
@@ -704,9 +745,9 @@ void PairEAMIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void PairEAMIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
- const int nr, const int nrho,
- Memory *memory,
- const int cop) {
+ const int nr, const int nrho,
+ Memory *memory,
+ const int cop) {
if (ntypes != _ntypes || nr > _nr || nrho > _nrho) {
if (_ntypes > 0) {
_memory->destroy(rhor_spline_f);
@@ -739,7 +780,7 @@ void PairEAMIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
/* ---------------------------------------------------------------------- */
int PairEAMIntel::pack_forward_comm(int n, int *list, double *buf,
- int pbc_flag, int *pbc)
+ int pbc_flag, int *pbc)
{
if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
return pack_forward_comm(n, list, buf, fp);
@@ -761,7 +802,7 @@ void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf)
template<class flt_t>
int PairEAMIntel::pack_forward_comm(int n, int *list, double *buf,
- flt_t *fp_f)
+ flt_t *fp_f)
{
int i,j,m;
@@ -776,8 +817,8 @@ int PairEAMIntel::pack_forward_comm(int n, int *list, double *buf,
/* ---------------------------------------------------------------------- */
template<class flt_t>
-void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf,
- flt_t *fp_f)
+void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf,
+ flt_t *fp_f)
{
int i,m,last;
diff --git a/src/USER-INTEL/pair_eam_intel.h b/src/USER-INTEL/pair_eam_intel.h
index f7fb71ad2cabac350c8e9b60c600b1d4c3cbae73..f34e740bdaaf83c9229239339d755dd0588dab55 100644
--- a/src/USER-INTEL/pair_eam_intel.h
+++ b/src/USER-INTEL/pair_eam_intel.h
@@ -41,7 +41,7 @@ class PairEAMIntel : public PairEAM {
protected:
FixIntel *fix;
- int _cop, _onetype;
+ int _cop, _onetype, _ccache_stride;
float *fp_float;
template <class flt_t>
@@ -53,8 +53,8 @@ class PairEAMIntel : public PairEAM {
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
- template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t,
- class acc_t>
+ template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t,
+ class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc, const int astart, const int aend);
@@ -79,8 +79,8 @@ class PairEAMIntel : public PairEAM {
ForceConst() : _ntypes(0), _nr(0) {}
~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
- void set_ntypes(const int ntypes, const int nr, const int nrho,
- Memory *memory, const int cop);
+ void set_ntypes(const int ntypes, const int nr, const int nrho,
+ Memory *memory, const int cop);
inline int rhor_jstride() const { return _nr; }
inline int rhor_istride() const { return _nr * _ntypes; }
inline int frho_stride() const { return _nrho; }
diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp
index c1e3d1b37f7c91dd15c250c077927364a96f7072..ed7dd424af34e665cdc97b05726c2b8d0ded39d4 100644
--- a/src/USER-INTEL/pair_gayberne_intel.cpp
+++ b/src/USER-INTEL/pair_gayberne_intel.cpp
@@ -88,23 +88,27 @@ void PairGayBerneIntel::compute(int eflag, int vflag,
const AtomVecEllipsoid::Bonus * const bonus = avec->bonus;
const int * const ellipsoid = atom->ellipsoid;
QUAT_T * _noalias const quat = buffers->get_quat();
+
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
- IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, nthreads,
- sizeof(ATOM_T));
+ IP_PRE_omp_range_id_align(ifrom, ito, tid, nall, packthreads,
+ sizeof(ATOM_T));
if (ago != 0) buffers->thr_pack(ifrom,ito,ago);
for (int i = ifrom; i < ito; i++) {
- int qi = ellipsoid[i];
- if (qi > -1) {
- quat[i].w = bonus[qi].quat[0];
- quat[i].i = bonus[qi].quat[1];
- quat[i].j = bonus[qi].quat[2];
- quat[i].k = bonus[qi].quat[3];
- }
+ int qi = ellipsoid[i];
+ if (qi > -1) {
+ quat[i].w = bonus[qi].quat[0];
+ quat[i].i = bonus[qi].quat[1];
+ quat[i].j = bonus[qi].quat[2];
+ quat[i].k = bonus[qi].quat[3];
+ }
}
}
quat[nall].w = (flt_t)1.0;
@@ -114,39 +118,29 @@ void PairGayBerneIntel::compute(int eflag, int vflag,
fix->stop_watch(TIME_PACK);
}
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairGayBerneIntel::eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc,
@@ -167,66 +161,65 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
if (fix->separate_buffers()) {
fix->start_watch(TIME_PACK);
if (offload) {
- #pragma omp parallel default(none) \
- shared(buffers,nlocal,nall,bonus,ellipsoid)
+ #pragma omp parallel
{
int ifrom, ito, tid;
- int nthreads = comm->nthreads;
- IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal,
- nthreads, sizeof(ATOM_T));
- if (ago != 0) buffers->thr_pack_cop(ifrom, ito, 0);
- for (int i = ifrom; i < ito; i++) {
- int qi = ellipsoid[i];
- if (qi > -1) {
- quat[i].w = bonus[qi].quat[0];
- quat[i].i = bonus[qi].quat[1];
- quat[i].j = bonus[qi].quat[2];
- quat[i].k = bonus[qi].quat[3];
- }
- }
- int nghost = nall - nlocal;
- if (nghost) {
- IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal,
- nthreads, sizeof(ATOM_T));
- int offset = 0;
- ifrom += nlocal;
- ito += nlocal;
- if (ago != 0) {
- offset = fix->offload_min_ghost() - nlocal;
- buffers->thr_pack_cop(ifrom, ito, offset, ago == 1);
- }
- for (int i = ifrom; i < ito; i++) {
- int qi = ellipsoid[i + offset];
- if (qi > -1) {
- quat[i].w = bonus[qi].quat[0];
- quat[i].i = bonus[qi].quat[1];
- quat[i].j = bonus[qi].quat[2];
- quat[i].k = bonus[qi].quat[3];
- }
- }
- }
+ int nthreads = comm->nthreads;
+ IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal,
+ nthreads, sizeof(ATOM_T));
+ if (ago != 0) buffers->thr_pack_cop(ifrom, ito, 0);
+ for (int i = ifrom; i < ito; i++) {
+ int qi = ellipsoid[i];
+ if (qi > -1) {
+ quat[i].w = bonus[qi].quat[0];
+ quat[i].i = bonus[qi].quat[1];
+ quat[i].j = bonus[qi].quat[2];
+ quat[i].k = bonus[qi].quat[3];
+ }
+ }
+ int nghost = nall - nlocal;
+ if (nghost) {
+ IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal,
+ nthreads, sizeof(ATOM_T));
+ int offset = 0;
+ ifrom += nlocal;
+ ito += nlocal;
+ if (ago != 0) {
+ offset = fix->offload_min_ghost() - nlocal;
+ buffers->thr_pack_cop(ifrom, ito, offset, ago == 1);
+ }
+ for (int i = ifrom; i < ito; i++) {
+ int qi = ellipsoid[i + offset];
+ if (qi > -1) {
+ quat[i].w = bonus[qi].quat[0];
+ quat[i].i = bonus[qi].quat[1];
+ quat[i].j = bonus[qi].quat[2];
+ quat[i].k = bonus[qi].quat[3];
+ }
+ }
+ }
}
} else {
if (ago != 0) buffers->thr_pack_host(fix->host_min_local(), nlocal, 0);
for (int i = fix->host_min_local(); i < nlocal; i++) {
- int qi = ellipsoid[i];
- if (qi > -1) {
- quat[i].w = bonus[qi].quat[0];
- quat[i].i = bonus[qi].quat[1];
- quat[i].j = bonus[qi].quat[2];
- quat[i].k = bonus[qi].quat[3];
- }
+ int qi = ellipsoid[i];
+ if (qi > -1) {
+ quat[i].w = bonus[qi].quat[0];
+ quat[i].i = bonus[qi].quat[1];
+ quat[i].j = bonus[qi].quat[2];
+ quat[i].k = bonus[qi].quat[3];
+ }
}
int offset = fix->host_min_ghost() - nlocal;
if (ago != 0) buffers->thr_pack_host(nlocal, nall, offset);
for (int i = nlocal; i < nall; i++) {
- int qi = ellipsoid[i + offset];
- if (qi > -1) {
- quat[i].w = bonus[qi].quat[0];
- quat[i].i = bonus[qi].quat[1];
- quat[i].j = bonus[qi].quat[2];
- quat[i].k = bonus[qi].quat[3];
- }
+ int qi = ellipsoid[i + offset];
+ if (qi > -1) {
+ quat[i].w = bonus[qi].quat[0];
+ quat[i].i = bonus[qi].quat[1];
+ quat[i].j = bonus[qi].quat[2];
+ quat[i].k = bonus[qi].quat[3];
+ }
}
}
fix->stop_watch(TIME_PACK);
@@ -258,9 +251,9 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -310,30 +303,31 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
#ifdef _LMP_INTEL_OFFLOAD
if (separate_flag) {
if (separate_flag < 3) {
- int all_local = nlocal;
- int ghost_min = overflow[LMP_GHOST_MIN];
- nlocal = overflow[LMP_LOCAL_MAX] + 1;
- int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min;
- if (nghost < 0) nghost = 0;
- nall = nlocal + nghost;
- separate_flag--;
- int flength;
- if (NEWTON_PAIR) flength = nall;
- else flength = nlocal;
- IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T),
- separate_flag);
- if (nghost) {
- if (nlocal < all_local || ghost_min > all_local) {
- memmove(x + nlocal, x + ghost_min,
- (nall - nlocal) * sizeof(ATOM_T));
- memmove(quat + nlocal, quat + ghost_min,
- (nall - nlocal) * sizeof(QUAT_T));
- }
- }
+ int all_local = nlocal;
+ int ghost_min = overflow[LMP_GHOST_MIN];
+ nlocal = overflow[LMP_LOCAL_MAX] + 1;
+ int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min;
+ if (nghost < 0) nghost = 0;
+ nall = nlocal + nghost;
+ separate_flag--;
+ int flength;
+ if (NEWTON_PAIR) flength = nall;
+ else flength = nlocal;
+ IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T),
+ separate_flag);
+ if (nghost) {
+ if (nlocal < all_local || ghost_min > all_local) {
+ memmove(x + nlocal, x + ghost_min,
+ (nall - nlocal) * sizeof(ATOM_T));
+ memmove(quat + nlocal, quat + ghost_min,
+ (nall - nlocal) * sizeof(QUAT_T));
+ }
+ }
}
x[nall].x = (flt_t)INTEL_BIGP;
x[nall].y = (flt_t)INTEL_BIGP;
x[nall].z = (flt_t)INTEL_BIGP;
+ x[nall].w = 1;
quat[nall].w = (flt_t)1.0;
quat[nall].i = (flt_t)0.0;
quat[nall].j = (flt_t)0.0;
@@ -342,25 +336,25 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
#endif
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = (acc_t)0.0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
- }
+ if (EFLAG) oevdwl = (acc_t)0.0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0.0;
+ if (NEWTON_PAIR == 0) f_start[1].w = 0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal * 2 + (tid * f_stride);
- memset(f + minlocal * 2, 0, f_stride * sizeof(FORCE_T));
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal * 2;
+ else foff = minlocal*-2;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) memset(f + minlocal * 2, 0, f_stride * sizeof(FORCE_T));
flt_t * _noalias const rsq_form = rsq_formi + tid * max_nbors;
flt_t * _noalias const delx_form = delx_formi + tid * max_nbors;
@@ -370,7 +364,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
int * _noalias const jlist_form = jlist_formi + tid * max_nbors;
int ierror = 0;
- for (int i = iifrom; i < iito; ++i) {
+ for (int i = iifrom; i < iito; i += iip) {
// const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
@@ -401,13 +395,16 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
fxtmp = fytmp = fztmp = t1tmp = t2tmp = t3tmp = (acc_t)0.0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = (acc_t)0.0;
+ if (EFLAG) fwtmp = sevdwl = (acc_t)0.0;
+ if (NEWTON_PAIR == 0)
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0;
- }
bool multiple_forms = false;
int packed_j = 0;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma ivdep
+ #endif
for (int jj = 0; jj < jnum; jj++) {
int jm = jlist[jj];
int j = jm & NEIGHMASK;
@@ -431,27 +428,27 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
} else
multiple_forms = true;
}
- const int edge = (packed_j % pad_width);
- if (edge) {
- const int packed_end = packed_j + (pad_width - edge);
+ const int edge = (packed_j % pad_width);
+ if (edge) {
+ const int packed_end = packed_j + (pad_width - edge);
#if defined(LMP_SIMD_COMPILER)
#pragma loop_count min=1, max=15, avg=8
#endif
- for ( ; packed_j < packed_end; packed_j++)
- jlist_form[packed_j] = nall;
- }
-
+ for ( ; packed_j < packed_end; packed_j++)
+ jlist_form[packed_j] = nall;
+ }
+
// -------------------------------------------------------------
- #ifdef INTEL_V512
- __assume(packed_j % INTEL_VECTOR_WIDTH == 0);
- __assume(packed_j % 8 == 0);
- __assume(packed_j % INTEL_MIC_VECTOR_WIDTH == 0);
- #endif
+ #ifdef INTEL_V512
+ __assume(packed_j % INTEL_VECTOR_WIDTH == 0);
+ __assume(packed_j % 8 == 0);
+ __assume(packed_j % INTEL_MIC_VECTOR_WIDTH == 0);
+ #endif
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
- #pragma simd reduction(+:fxtmp,fytmp,fztmp,fwtmp,t1tmp,t2tmp,t3tmp, \
- sevdwl,sv0,sv1,sv2,sv3,sv4,sv5)
+ #pragma simd reduction(+:fxtmp,fytmp,fztmp,fwtmp,t1tmp,t2tmp,t3tmp, \
+ sevdwl,sv0,sv1,sv2,sv3,sv4,sv5)
#endif
for (int jj = 0; jj < packed_j; jj++) {
flt_t a2_0, a2_1, a2_2, a2_3, a2_4, a2_5, a2_6, a2_7, a2_8;
@@ -461,15 +458,15 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
flt_t fforce_0, fforce_1, fforce_2, ttor_0, ttor_1, ttor_2;
flt_t rtor_0, rtor_1, rtor_2;
- const int sbindex = jlist_form[jj] >> SBBITS & 3;
- const int j = jlist_form[jj] & NEIGHMASK;
+ const int sbindex = jlist_form[jj] >> SBBITS & 3;
+ const int j = jlist_form[jj] & NEIGHMASK;
flt_t factor_lj = special_lj[sbindex];
const int jtype = jtype_form[jj];
- const flt_t sigma = ijci[jtype].sigma;
- const flt_t epsilon = ijci[jtype].epsilon;
- const flt_t shape2_0 = ic[jtype].shape2[0];
- const flt_t shape2_1 = ic[jtype].shape2[1];
- const flt_t shape2_2 = ic[jtype].shape2[2];
+ const flt_t sigma = ijci[jtype].sigma;
+ const flt_t epsilon = ijci[jtype].epsilon;
+ const flt_t shape2_0 = ic[jtype].shape2[0];
+ const flt_t shape2_1 = ic[jtype].shape2[1];
+ const flt_t shape2_2 = ic[jtype].shape2[2];
flt_t one_eng, evdwl;
ME_quat_to_mat_trans(quat[j], a2);
@@ -491,7 +488,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
ME_plus3(g1, g2, g12);
flt_t kappa_0, kappa_1, kappa_2;
ME_mldivide3(g12, delx_form[jj], dely_form[jj], delz_form[jj],
- kappa, ierror);
+ kappa, ierror);
// tempv = G12^-1*r12hat
@@ -523,7 +520,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
flt_t iota_0, iota_1, iota_2;
ME_plus3(b1, b2, b12);
ME_mldivide3(b12, delx_form[jj], dely_form[jj], delz_form[jj],
- iota, ierror);
+ iota, ierror);
// tempv = G12^-1*r12hat
@@ -537,7 +534,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
// compute dUr/dr
temp1 = ((flt_t)2.0 * varrho12 * varrho - varrho6 * varrho) /
- sigma;
+ sigma;
temp1 = temp1 * (flt_t)24.0 * epsilon;
flt_t u_slj = temp1 * std::pow(sigma12, (flt_t)3.0) * (flt_t)0.5;
flt_t dUr_0, dUr_1, dUr_2;
@@ -551,8 +548,8 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
flt_t dchi_0, dchi_1, dchi_2;
temp1 = ME_dot3(iota, r12hat);
- temp2 = (flt_t)-4.0 / rsq_form[jj] * mu *
- std::pow(chi, (mu - (flt_t)1.0) / mu);
+ temp2 = (flt_t)-4.0 / rsq_form[jj] * mu *
+ std::pow(chi, (mu - (flt_t)1.0) / mu);
dchi_0 = temp2 * (iota_0 - temp1 * r12hat_0);
dchi_1 = temp2 * (iota_1 - temp1 * r12hat_1);
dchi_2 = temp2 * (iota_2 - temp1 * r12hat_2);
@@ -573,7 +570,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
ME_cross3(tempv, tempv2, dUr);
flt_t dUr2_0, dUr2_1, dUr2_2;
- if (NEWTON_PAIR || j < nlocal) {
+ if (NEWTON_PAIR) {
ME_vecmat(kappa, g2, tempv2);
ME_cross3(tempv, tempv2, dUr2);
}
@@ -588,7 +585,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
dchi_2 *= temp1;
flt_t dchi2_0, dchi2_1, dchi2_2;
- if (NEWTON_PAIR || j < nlocal) {
+ if (NEWTON_PAIR) {
ME_vecmat(iota, b2, tempv);
ME_cross3(tempv, iota, dchi2);
dchi2_0 *= temp1;
@@ -630,7 +627,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
// compute d_eta for particle 2
flt_t deta2_0, deta2_1, deta2_2;
- if (NEWTON_PAIR || j < nlocal) {
+ if (NEWTON_PAIR) {
deta2_0 = deta2_1 = deta2_2 = (flt_t)0.0;
ME_compute_eta_torque(g12, a2, shape2, temp);
@@ -666,36 +663,36 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
temp3 = chi * eta;
ttor_0 = (temp1 * dchi_0 + temp2 * deta_0 + temp3 * dUr_0) *
- (flt_t)-1.0;
+ (flt_t)-1.0;
ttor_1 = (temp1 * dchi_1 + temp2 * deta_1 + temp3 * dUr_1) *
- (flt_t)-1.0;
+ (flt_t)-1.0;
ttor_2 = (temp1 * dchi_2 + temp2 * deta_2 + temp3 * dUr_2) *
- (flt_t)-1.0;
+ (flt_t)-1.0;
- if (NEWTON_PAIR || j < nlocal) {
+ if (NEWTON_PAIR) {
rtor_0 = (temp1 * dchi2_0 + temp2 * deta2_0 + temp3 * dUr2_0) *
- (flt_t)-1.0;
+ (flt_t)-1.0;
rtor_1 = (temp1 * dchi2_1 + temp2 * deta2_1 + temp3 * dUr2_1) *
- (flt_t)-1.0;
+ (flt_t)-1.0;
rtor_2 = (temp1 * dchi2_2 + temp2 * deta2_2 + temp3 * dUr2_2) *
- (flt_t)-1.0;
+ (flt_t)-1.0;
}
one_eng = temp1 * chi;
- #ifndef INTEL_VMASK
- if (jlist_form[jj] == nall) {
- one_eng = (flt_t)0.0;
- fforce_0 = 0.0;
- fforce_1 = 0.0;
- fforce_2 = 0.0;
- ttor_0 = 0.0;
- ttor_1 = 0.0;
- ttor_2 = 0.0;
- rtor_0 = 0.0;
- rtor_1 = 0.0;
- rtor_2 = 0.0;
- }
- #endif
+ #ifndef INTEL_VMASK
+ if (jlist_form[jj] == nall) {
+ one_eng = (flt_t)0.0;
+ fforce_0 = 0.0;
+ fforce_1 = 0.0;
+ fforce_2 = 0.0;
+ ttor_0 = 0.0;
+ ttor_1 = 0.0;
+ ttor_2 = 0.0;
+ rtor_0 = 0.0;
+ rtor_1 = 0.0;
+ rtor_2 = 0.0;
+ }
+ #endif
fforce_0 *= factor_lj;
fforce_1 *= factor_lj;
@@ -704,61 +701,53 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
ttor_1 *= factor_lj;
ttor_2 *= factor_lj;
- #ifdef INTEL_VMASK
- if (jlist_form[jj] < nall) {
- #endif
- fxtmp += fforce_0;
- fytmp += fforce_1;
- fztmp += fforce_2;
- t1tmp += ttor_0;
- t2tmp += ttor_1;
- t3tmp += ttor_2;
-
- if (NEWTON_PAIR || j < nlocal) {
- rtor_0 *= factor_lj;
- rtor_1 *= factor_lj;
- rtor_2 *= factor_lj;
- int jp = j * 2;
- f[jp].x -= fforce_0;
- f[jp].y -= fforce_1;
- f[jp].z -= fforce_2;
- jp++;
- f[jp].x += rtor_0;
- f[jp].y += rtor_1;
- f[jp].z += rtor_2;
- }
-
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0.0;
- if (NEWTON_PAIR || i < nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j < nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- evdwl = factor_lj * one_eng;
- sevdwl += ev_pre * evdwl;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += (flt_t)0.5 * evdwl;
- if (NEWTON_PAIR || j < nlocal)
- f[j*2].w += (flt_t)0.5 * evdwl;
- }
- }
-
- if (vflag == 1) {
- ev_pre *= (flt_t)-1.0;
- sv0 += ev_pre * delx_form[jj] * fforce_0;
- sv1 += ev_pre * dely_form[jj] * fforce_1;
- sv2 += ev_pre * delz_form[jj] * fforce_2;
- sv3 += ev_pre * delx_form[jj] * fforce_1;
- sv4 += ev_pre * delx_form[jj] * fforce_2;
- sv5 += ev_pre * dely_form[jj] * fforce_2;
- }
- } // EVFLAG
- #ifdef INTEL_VMASK
- }
- #endif
+ #ifdef INTEL_VMASK
+ if (jlist_form[jj] < nall) {
+ #endif
+ fxtmp += fforce_0;
+ fytmp += fforce_1;
+ fztmp += fforce_2;
+ t1tmp += ttor_0;
+ t2tmp += ttor_1;
+ t3tmp += ttor_2;
+
+ if (NEWTON_PAIR) {
+ rtor_0 *= factor_lj;
+ rtor_1 *= factor_lj;
+ rtor_2 *= factor_lj;
+ int jp = j * 2;
+ f[jp].x -= fforce_0;
+ f[jp].y -= fforce_1;
+ f[jp].z -= fforce_2;
+ jp++;
+ f[jp].x += rtor_0;
+ f[jp].y += rtor_1;
+ f[jp].z += rtor_2;
+ }
+
+ if (EFLAG) {
+ evdwl = factor_lj * one_eng;
+ sevdwl += evdwl;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl;
+ if (NEWTON_PAIR)
+ f[j*2].w += (flt_t)0.5 * evdwl;
+ }
+ }
+
+ if (NEWTON_PAIR == 0) {
+ if (vflag == 1) {
+ sv0 += delx_form[jj] * fforce_0;
+ sv1 += dely_form[jj] * fforce_1;
+ sv2 += delz_form[jj] * fforce_2;
+ sv3 += delx_form[jj] * fforce_1;
+ sv4 += delx_form[jj] * fforce_2;
+ sv5 += dely_form[jj] * fforce_2;
+ }
+ } // EVFLAG
+ #ifdef INTEL_VMASK
+ }
+ #endif
} // for jj
// -------------------------------------------------------------
@@ -767,19 +756,29 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
ierror = 2;
int ip = i * 2;
- f[ip].x += fxtmp;
- f[ip].y += fytmp;
- f[ip].z += fztmp;
- ip++;
- f[ip].x += t1tmp;
- f[ip].y += t2tmp;
- f[ip].z += t3tmp;
-
- if (EVFLAG) {
- if (EFLAG) {
- if (eatom) f[i * 2].w += fwtmp;
- oevdwl += sevdwl;
- }
+ if (NEWTON_PAIR) {
+ f[ip].x += fxtmp;
+ f[ip].y += fytmp;
+ f[ip].z += fztmp;
+ ip++;
+ f[ip].x += t1tmp;
+ f[ip].y += t2tmp;
+ f[ip].z += t3tmp;
+ } else {
+ f[ip].x = fxtmp;
+ f[ip].y = fytmp;
+ f[ip].z = fztmp;
+ ip++;
+ f[ip].x = t1tmp;
+ f[ip].y = t2tmp;
+ f[ip].z = t3tmp;
+ }
+
+ if (EFLAG) {
+ oevdwl += sevdwl;
+ if (eatom) f[i * 2].w += fwtmp;
+ }
+ if (NEWTON_PAIR == 0) {
if (vflag == 1) {
ov0 += sv0;
ov1 += sv1;
@@ -791,57 +790,32 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
}
} // for i
int o_range;
- if (NEWTON_PAIR)
+ if (NEWTON_PAIR) {
o_range = nall;
- else
- o_range = nlocal;
- if (offload == 0) o_range -= minlocal;
- IP_PRE_omp_range_align(iifrom, iito, tid, o_range, nthreads,
- sizeof(FORCE_T));
- const int two_iito = iito * 2;
-
- acc_t *facc = &(f_start[0].x);
- const int sto = two_iito * 4;
- const int fst4 = f_stride * 4;
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- int t_off = f_stride;
- if (EFLAG && eatom) {
- for (int t = 1; t < nthreads; t++) {
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector nontemporal
- #pragma novector
- #endif
- for (int n = iifrom * 2; n < two_iito; n++) {
- f_start[n].x += f_start[n + t_off].x;
- f_start[n].y += f_start[n + t_off].y;
- f_start[n].z += f_start[n + t_off].z;
- f_start[n].w += f_start[n + t_off].w;
- }
- t_off += f_stride;
- }
- } else {
+ if (offload == 0) o_range -= minlocal;
+ IP_PRE_omp_range_align(iifrom, iito, tid, o_range, nthreads,
+ sizeof(FORCE_T));
+ const int sto = iito * 8;
+ const int fst4 = f_stride * 4;
+ #if defined(_OPENMP)
+ #pragma omp barrier
+ #endif
+ acc_t *f_scalar = &f_start[0].x;
+ acc_t *f_scalar2 = f_scalar + fst4;
for (int t = 1; t < nthreads; t++) {
#if defined(LMP_SIMD_COMPILER)
- #pragma vector nontemporal
- #pragma novector
+ #pragma vector aligned
+ #pragma simd
#endif
- for (int n = iifrom * 2; n < two_iito; n++) {
- f_start[n].x += f_start[n + t_off].x;
- f_start[n].y += f_start[n + t_off].y;
- f_start[n].z += f_start[n + t_off].z;
- }
- t_off += f_stride;
+ for (int n = iifrom * 8; n < sto; n++)
+ f_scalar[n] += f_scalar2[n];
+ f_scalar2 += fst4;
}
- }
- if (EVFLAG) {
if (vflag==2) {
const ATOM_T * _noalias const xo = x + minlocal;
#if defined(LMP_SIMD_COMPILER)
- #pragma vector nontemporal
- #pragma novector
+ #pragma novector
#endif
for (int n = iifrom; n < iito; n++) {
const int nt2 = n * 2;
@@ -859,19 +833,26 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
f_start[1].w = ierror;
} // omp
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = (acc_t)0.0;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+ if (EFLAG) {
+ if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+ ev_global[0] = oevdwl;
+ ev_global[1] = (acc_t)0.0;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)-0.5;
+ ov1 *= (acc_t)-0.5;
+ ov2 *= (acc_t)-0.5;
+ ov3 *= (acc_t)-0.5;
+ ov4 *= (acc_t)-0.5;
+ ov5 *= (acc_t)-0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
@@ -884,7 +865,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, 2);
else
fix->add_result_array(f_start, 0, offload, 0, 0, 2);
@@ -895,6 +876,10 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
void PairGayBerneIntel::init_style()
{
PairGayBerne::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -997,7 +982,7 @@ void PairGayBerneIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int one_length,
const int nthreads,
Memory *memory,
- const int cop) {
+ const int cop) {
if (ntypes != _ntypes) {
if (_ntypes > 0) {
fc_packed3 *oic = ic;
@@ -1014,9 +999,9 @@ void PairGayBerneIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
int * ojlist_form = jlist_form[0];
if (ospecial_lj != NULL && oijc != NULL && olj34 != NULL &&
- orsq_form != NULL && odelx_form != NULL && odely_form != NULL &&
- odelz_form != NULL && ojtype_form != NULL && ojlist_form != NULL &&
- _cop >= 0) {
+ orsq_form != NULL && odelx_form != NULL && odely_form != NULL &&
+ odelz_form != NULL && ojtype_form != NULL && ojlist_form != NULL &&
+ _cop >= 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ospecial_lj, oijc, olj34, oic: alloc_if(0) free_if(1)) \
nocopy(orsq_form, odelx_form, odely_form: alloc_if(0) free_if(1)) \
@@ -1048,14 +1033,14 @@ void PairGayBerneIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
memory->create(jlist_form, nthreads, one_length, "jlist_form");
for (int zn = 0; zn < nthreads; zn++)
- for (int zo = 0; zo < one_length; zo++) {
- rsq_form[zn][zo] = 10.0;
- delx_form[zn][zo] = 10.0;
- dely_form[zn][zo] = 10.0;
- delz_form[zn][zo] = 10.0;
- jtype_form[zn][zo] = 1;
- jlist_form[zn][zo] = 0;
- }
+ for (int zo = 0; zo < one_length; zo++) {
+ rsq_form[zn][zo] = 10.0;
+ delx_form[zn][zo] = 10.0;
+ dely_form[zn][zo] = 10.0;
+ delz_form[zn][zo] = 10.0;
+ jtype_form[zn][zo] = 1;
+ jlist_form[zn][zo] = 0;
+ }
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@@ -1072,9 +1057,9 @@ void PairGayBerneIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
int tp1sq = ntypes*ntypes;
if (ospecial_lj != NULL && oijc != NULL && olj34 != NULL &&
- oic != NULL && orsq_form != NULL && odelx_form != NULL &&
- odely_form != NULL && odelz_form != NULL && ojtype_form !=NULL &&
- ojlist_form !=NULL && cop >= 0) {
+ oic != NULL && orsq_form != NULL && odelx_form != NULL &&
+ odely_form != NULL && odelz_form != NULL && ojtype_form !=NULL &&
+ ojlist_form !=NULL && cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
nocopy(oijc,olj34: length(tp1sq) alloc_if(1) free_if(0)) \
diff --git a/src/USER-INTEL/pair_gayberne_intel.h b/src/USER-INTEL/pair_gayberne_intel.h
index aaed31d567274792b9100fa46ff0f5cb644f0e2c..07dfba14d113e279bebe240058908b71db39139d 100644
--- a/src/USER-INTEL/pair_gayberne_intel.h
+++ b/src/USER-INTEL/pair_gayberne_intel.h
@@ -43,7 +43,7 @@ class PairGayBerneIntel : public PairGayBerne {
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+ template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc, const int astart, const int aend);
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
index ce6e40141f395f079eea9ad36225fbdad7da6782..fe99525122c17ae456241ae8f33e6f2deb1bf82a 100644
--- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -67,8 +67,8 @@ void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
@@ -82,58 +82,52 @@ void PairLJCharmmCoulLongIntel::compute(int eflag, int vflag,
if (_lrt == 0 && ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal+atom->nghost,
- nthreads, sizeof(ATOM_T));
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
// -------------------- Regular version
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc,
- const int astart, const int aend)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc,
+ const int astart, const int aend)
{
const int inum = aend - astart;
if (inum == 0) return;
@@ -182,9 +176,9 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -233,28 +227,27 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
#endif
IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
- f_stride, x, q);
+ f_stride, x, q);
acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = oecoul = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = oecoul = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+ else foff = -minlocal;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
flt_t cutboth = cut_coulsq;
const int toffs = tid * ccache_stride;
@@ -265,8 +258,8 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
int * _noalias const tj = ccachei + toffs;
int * _noalias const tjtype = ccachej + toffs;
- for (int i = iifrom; i < iito; ++i) {
- // const int i = ilist[ii];
+ for (int i = iifrom; i < iito; i += iip) {
+ // const int i = ilist[ii];
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
@@ -277,221 +270,219 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
const int jnum = numneigh[i];
acc_t fxtmp,fytmp,fztmp,fwtmp;
- acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+ acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
const flt_t qtmp = q[i];
fxtmp = fytmp = fztmp = (acc_t)0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
- if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- }
+ if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+ if (NEWTON_PAIR == 0)
+ if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- int ej = 0;
+ int ej = 0;
#if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma ivdep
+ #pragma vector aligned
+ #pragma ivdep
#endif
for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj] & NEIGHMASK;
- const flt_t delx = xtmp - x[j].x;
+ const flt_t delx = xtmp - x[j].x;
const flt_t dely = ytmp - x[j].y;
const flt_t delz = ztmp - x[j].z;
const flt_t rsq = delx * delx + dely * dely + delz * delz;
- if (rsq < cut_coulsq) {
- trsq[ej]=rsq;
- tdelx[ej]=delx;
- tdely[ej]=dely;
- tdelz[ej]=delz;
- tjtype[ej]=x[j].w;
- tj[ej]=jlist[jj];
- ej++;
- }
- }
+ if (rsq < cut_coulsq) {
+ trsq[ej]=rsq;
+ tdelx[ej]=delx;
+ tdely[ej]=dely;
+ tdelz[ej]=delz;
+ tjtype[ej]=x[j].w;
+ tj[ej]=jlist[jj];
+ ej++;
+ }
+ }
#if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
- sv0, sv1, sv2, sv3, sv4, sv5)
+ #pragma vector aligned
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+ sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int jj = 0; jj < ej; jj++) {
flt_t forcecoul, forcelj, evdwl, ecoul;
forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
- const int j = tj[jj] & NEIGHMASK;
+ const int j = tj[jj] & NEIGHMASK;
const int sbindex = tj[jj] >> SBBITS & 3;
- const int jtype = tjtype[jj];
- const flt_t rsq = trsq[jj];
+ const int jtype = tjtype[jj];
+ const flt_t rsq = trsq[jj];
const flt_t r2inv = (flt_t)1.0 / rsq;
#ifdef INTEL_ALLOW_TABLE
if (!ncoultablebits || rsq <= tabinnersq) {
#endif
const flt_t A1 = 0.254829592;
- const flt_t A2 = -0.284496736;
- const flt_t A3 = 1.421413741;
- const flt_t A4 = -1.453152027;
- const flt_t A5 = 1.061405429;
- const flt_t EWALD_F = 1.12837917;
- const flt_t INV_EWALD_P = 1.0 / 0.3275911;
-
- const flt_t r = (flt_t)1.0 / sqrt(r2inv);
- const flt_t grij = g_ewald * r;
- const flt_t expm2 = exp(-grij * grij);
- const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
- const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
- const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
- forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
- if (EFLAG) ecoul = prefactor * erfc;
-
- const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
- prefactor;
- forcecoul -= adjust;
- if (EFLAG) ecoul -= adjust;
+ const flt_t A2 = -0.284496736;
+ const flt_t A3 = 1.421413741;
+ const flt_t A4 = -1.453152027;
+ const flt_t A5 = 1.061405429;
+ const flt_t EWALD_F = 1.12837917;
+ const flt_t INV_EWALD_P = 1.0 / 0.3275911;
+
+ const flt_t r = (flt_t)1.0 / sqrt(r2inv);
+ const flt_t grij = g_ewald * r;
+ const flt_t expm2 = exp(-grij * grij);
+ const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
+ const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+ const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
+ forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
+ if (EFLAG) ecoul = prefactor * erfc;
+
+ const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
+ prefactor;
+ forcecoul -= adjust;
+ if (EFLAG) ecoul -= adjust;
#ifdef INTEL_ALLOW_TABLE
- } else {
- float rsq_lookup = rsq;
- const int itable = (__intel_castf32_u32(rsq_lookup) &
- ncoulmask) >> ncoulshiftbits;
- const flt_t fraction = (rsq_lookup - table[itable].r) *
- table[itable].dr;
-
- const flt_t tablet = table[itable].f +
- fraction * table[itable].df;
- forcecoul = qtmp * q[j] * tablet;
- if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
- fraction * detable[itable]);
- if (sbindex) {
- const flt_t table2 = ctable[itable] +
- fraction * dctable[itable];
- const flt_t prefactor = qtmp * q[j] * table2;
- const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
- prefactor;
- forcecoul -= adjust;
- if (EFLAG) ecoul -= adjust;
- }
+ } else {
+ float rsq_lookup = rsq;
+ const int itable = (__intel_castf32_u32(rsq_lookup) &
+ ncoulmask) >> ncoulshiftbits;
+ const flt_t fraction = (rsq_lookup - table[itable].r) *
+ table[itable].dr;
+
+ const flt_t tablet = table[itable].f +
+ fraction * table[itable].df;
+ forcecoul = qtmp * q[j] * tablet;
+ if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
+ fraction * detable[itable]);
+ if (sbindex) {
+ const flt_t table2 = ctable[itable] +
+ fraction * dctable[itable];
+ const flt_t prefactor = qtmp * q[j] * table2;
+ const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
+ prefactor;
+ forcecoul -= adjust;
+ if (EFLAG) ecoul -= adjust;
+ }
}
#endif
- #ifdef INTEL_VMASK
- if (rsq < cut_ljsq) {
- #endif
+ #ifdef INTEL_VMASK
+ if (rsq < cut_ljsq) {
+ #endif
flt_t r6inv = r2inv * r2inv * r2inv;
forcelj = r6inv * (lji[jtype].x * r6inv - lji[jtype].y);
if (EFLAG) evdwl = r6inv*(lji[jtype].z * r6inv - lji[jtype].w);
- #ifdef INTEL_VMASK
- if (rsq > cut_lj_innersq) {
- #endif
+ #ifdef INTEL_VMASK
+ if (rsq > cut_lj_innersq) {
+ #endif
const flt_t drsq = cut_ljsq - rsq;
const flt_t cut2 = (rsq - cut_lj_innersq) * drsq;
const flt_t switch1 = drsq * (drsq * drsq + (flt_t)3.0 * cut2) *
inv_denom_lj;
const flt_t switch2 = (flt_t)12.0 * rsq * cut2 * inv_denom_lj;
if (EFLAG) {
- #ifndef INTEL_VMASK
- if (rsq > cut_lj_innersq) {
- #endif
+ #ifndef INTEL_VMASK
+ if (rsq > cut_lj_innersq) {
+ #endif
forcelj = forcelj * switch1 + evdwl * switch2;
evdwl *= switch1;
- #ifndef INTEL_VMASK
- }
- #endif
+ #ifndef INTEL_VMASK
+ }
+ #endif
} else {
const flt_t philj = r6inv * (lji[jtype].z*r6inv -
lji[jtype].w);
- #ifndef INTEL_VMASK
- if (rsq > cut_lj_innersq)
- #endif
+ #ifndef INTEL_VMASK
+ if (rsq > cut_lj_innersq)
+ #endif
forcelj = forcelj * switch1 + philj * switch2;
}
- #ifdef INTEL_VMASK
- }
- #endif
+ #ifdef INTEL_VMASK
+ }
+ #endif
if (sbindex) {
const flt_t factor_lj = special_lj[sbindex];
forcelj *= factor_lj;
if (EFLAG) evdwl *= factor_lj;
}
- #ifdef INTEL_VMASK
- }
- #else
- if (rsq > cut_coulsq) { forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
- if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
- #endif
-
- const flt_t delx = tdelx[jj];
- const flt_t dely = tdely[jj];
- const flt_t delz = tdelz[jj];
- const flt_t fpair = (forcecoul + forcelj) * r2inv;
- fxtmp += delx * fpair;
- fytmp += dely * fpair;
- fztmp += delz * fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx * fpair;
- f[j].y -= dely * fpair;
- f[j].z -= delz * fpair;
- }
-
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_PAIR || i < nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j < nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- sevdwl += ev_pre * evdwl;
- secoul += ev_pre * ecoul;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- if (NEWTON_PAIR || j < nlocal)
- f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- }
- }
-
- IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
- delx, dely, delz);
- }
- } // for jj
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
+ #ifdef INTEL_VMASK
+ }
+ #else
+ if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
+ #endif
- IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+ const flt_t fpair = (forcecoul + forcelj) * r2inv;
+ const flt_t fpx = fpair * tdelx[jj];
+ fxtmp += fpx;
+ if (NEWTON_PAIR) f[j].x -= fpx;
+ const flt_t fpy = fpair * tdely[jj];
+ fytmp += fpy;
+ if (NEWTON_PAIR) f[j].y -= fpy;
+ const flt_t fpz = fpair * tdelz[jj];
+ fztmp += fpz;
+ if (NEWTON_PAIR) f[j].z -= fpz;
+
+ if (EFLAG) {
+ sevdwl += evdwl;
+ secoul += ecoul;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+ if (NEWTON_PAIR)
+ f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+ }
+ }
+ if (NEWTON_PAIR == 0)
+ IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+ fpx, fpy, fpz);
+ } // for jj
+ if (NEWTON_PAIR) {
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ } else {
+ f[i].x = fxtmp;
+ f[i].y = fytmp;
+ f[i].z = fztmp;
+ }
+ IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} // end of omp parallel region
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = oecoul;
+
+ IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ if (NEWTON_PAIR == 0) {
+ oevdwl *= (acc_t)0.5;
+ oecoul *= (acc_t)0.5;
}
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+ ev_global[0] = oevdwl;
+ ev_global[1] = oecoul;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)0.5;
+ ov1 *= (acc_t)0.5;
+ ov2 *= (acc_t)0.5;
+ ov3 *= (acc_t)0.5;
+ ov4 *= (acc_t)0.5;
+ ov5 *= (acc_t)0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -503,7 +494,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -514,6 +505,10 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
void PairLJCharmmCoulLongIntel::init_style()
{
PairLJCharmmCoulLong::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -541,11 +536,6 @@ template <class flt_t, class acc_t>
void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t,acc_t> *buffers)
{
- int tp1 = atom->ntypes + 1;
- int ntable = 1;
- if (ncoultablebits)
- for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
-
int off_ccache = 0;
#ifdef _LMP_INTEL_OFFLOAD
if (_cop >= 0) off_ccache = 1;
@@ -553,6 +543,11 @@ void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
buffers->grow_ccache(off_ccache, comm->nthreads, 1);
_ccache_stride = buffers->ccache_stride();
+ int tp1 = atom->ntypes + 1;
+ int ntable = 1;
+ if (ncoultablebits)
+ for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
+
fc.set_ntypes(tp1, ntable, memory, _cop);
buffers->set_ntypes(tp1);
flt_t **cutneighsq = buffers->get_cutneighsq();
@@ -561,7 +556,7 @@ void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
double cut, cutneigh;
if (cut_lj > cut_coul)
error->all(FLERR,
- "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
+ "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
@@ -642,7 +637,7 @@ template <class flt_t>
void PairLJCharmmCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int ntable,
Memory *memory,
- const int cop) {
+ const int cop) {
if ( (ntypes != _ntypes || ntable != _ntable) ) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@@ -658,12 +653,12 @@ void PairLJCharmmCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
otable != NULL && oetable != NULL && odetable != NULL &&
octable != NULL && odctable != NULL && ospecial_coul != NULL &&
- cop >= 0) {
+ cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
- nocopy(ocutsq, olj: alloc_if(0) free_if(1)) \
- nocopy(otable: alloc_if(0) free_if(1)) \
- nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
+ nocopy(ocutsq, olj: alloc_if(0) free_if(1)) \
+ nocopy(otable: alloc_if(0) free_if(1)) \
+ nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
}
#endif
@@ -699,7 +694,7 @@ void PairLJCharmmCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
otable !=NULL && oetable != NULL && odetable != NULL &&
octable != NULL && odctable != NULL && ospecial_coul != NULL &&
- cop >= 0) {
+ cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
nocopy(ospecial_coul: length(4) alloc_if(1) free_if(0)) \
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h
index 6a207d8400dde538cada15e0e32a477c00da2367..1b13d784971667c7f68b48afbe2e057013e0cb5e 100644
--- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h
+++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h
@@ -48,10 +48,10 @@ class PairLJCharmmCoulLongIntel : public PairLJCharmmCoulLong {
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+ template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc, const int astart, const int aend);
+ IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
@@ -75,7 +75,7 @@ class PairLJCharmmCoulLongIntel : public PairLJCharmmCoulLong {
~ForceConst() { set_ntypes(0,0,NULL,_cop); }
void set_ntypes(const int ntypes, const int ntable, Memory *memory,
- const int cop);
+ const int cop);
private:
int _ntypes, _ntable, _cop;
diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
index f26ff724c813855ba74fcec586931e63a8c442ae..e9775d6ec5c96b97bcd89ae39925796474bdca86 100644
--- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -68,8 +68,8 @@ void PairLJCutCoulLongIntel::compute(int eflag, int vflag)
template <class flt_t, class acc_t>
void PairLJCutCoulLongIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
@@ -83,57 +83,50 @@ void PairLJCutCoulLongIntel::compute(int eflag, int vflag,
if (_lrt == 0 && ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
/* ---------------------------------------------------------------------- */
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc,
- const int astart, const int aend)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc,
+ const int astart, const int aend)
{
const int inum = aend - astart;
if (inum == 0) return;
@@ -167,11 +160,19 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
const int ntypes = atom->ntypes + 1;
const int eatom = this->eflag_atom;
+ flt_t * _noalias const ccachex = buffers->get_ccachex();
+ flt_t * _noalias const ccachey = buffers->get_ccachey();
+ flt_t * _noalias const ccachez = buffers->get_ccachez();
+ flt_t * _noalias const ccachew = buffers->get_ccachew();
+ int * _noalias const ccachei = buffers->get_ccachei();
+ int * _noalias const ccachej = buffers->get_ccachej();
+ const int ccache_stride = _ccache_stride;
+
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -204,8 +205,10 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(q:length(q_size) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
+ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
+ in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
in(astart,nthreads,qqrd2e,g_ewald,inum,nall,ntypes,vflag,eatom) \
- in(f_stride,nlocal,minlocal,separate_flag,offload) \
+ in(ccache_stride,f_stride,nlocal,minlocal,separate_flag,offload) \
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
out(timer_compute:length(1) alloc_if(0) free_if(0)) \
@@ -217,30 +220,37 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
#endif
IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
- f_stride, x, q);
+ f_stride, x, q);
acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = oecoul = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = oecoul = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
-
- for (int i = iifrom; i < iito; ++i) {
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+ else foff = -minlocal;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+ const int toffs = tid * ccache_stride;
+ flt_t * _noalias const tdelx = ccachex + toffs;
+ flt_t * _noalias const tdely = ccachey + toffs;
+ flt_t * _noalias const tdelz = ccachez + toffs;
+ flt_t * _noalias const trsq = ccachew + toffs;
+ int * _noalias const tj = ccachei + toffs;
+ int * _noalias const tjtype = ccachej + toffs;
+
+ for (int i = iifrom; i < iito; i += iip) {
const int itype = x[i].w;
const int ptr_off = itype * ntypes;
@@ -251,100 +261,112 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
const int jnum = numneigh[i];
acc_t fxtmp,fytmp,fztmp,fwtmp;
- acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+ acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
const flt_t qtmp = q[i];
fxtmp = fytmp = fztmp = (acc_t)0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
- if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- }
+ if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+ if (NEWTON_PAIR == 0)
+ if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+ int ej = 0;
#if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
- sv0, sv1, sv2, sv3, sv4, sv5)
+ #pragma vector aligned
+ #pragma ivdep
#endif
for (int jj = 0; jj < jnum; jj++) {
- flt_t forcecoul, forcelj, evdwl, ecoul;
- forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
-
- const int sbindex = jlist[jj] >> SBBITS & 3;
const int j = jlist[jj] & NEIGHMASK;
-
const flt_t delx = xtmp - x[j].x;
const flt_t dely = ytmp - x[j].y;
const flt_t delz = ztmp - x[j].z;
const int jtype = x[j].w;
const flt_t rsq = delx * delx + dely * dely + delz * delz;
+ if (rsq < c_forcei[jtype].cutsq) {
+ trsq[ej]=rsq;
+ tdelx[ej]=delx;
+ tdely[ej]=dely;
+ tdelz[ej]=delz;
+ tjtype[ej]=jtype;
+ tj[ej]=jlist[jj];
+ ej++;
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+ sv0, sv1, sv2, sv3, sv4, sv5)
+ #endif
+ for (int jj = 0; jj < ej; jj++) {
+ flt_t forcecoul, forcelj, evdwl, ecoul;
+ forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
+
+ const int j = tj[jj] & NEIGHMASK;
+ const int sbindex = tj[jj] >> SBBITS & 3;
+ const int jtype = tjtype[jj];
+ const flt_t rsq = trsq[jj];
const flt_t r2inv = (flt_t)1.0 / rsq;
- #ifdef INTEL_VMASK
- if (rsq < c_forcei[jtype].cutsq) {
+ #ifdef INTEL_ALLOW_TABLE
+ if (!ncoultablebits || rsq <= tabinnersq) {
#endif
- #ifdef INTEL_ALLOW_TABLE
- if (!ncoultablebits || rsq <= tabinnersq) {
- #endif
- const flt_t A1 = 0.254829592;
- const flt_t A2 = -0.284496736;
- const flt_t A3 = 1.421413741;
- const flt_t A4 = -1.453152027;
- const flt_t A5 = 1.061405429;
- const flt_t EWALD_F = 1.12837917;
- const flt_t INV_EWALD_P = 1.0 / 0.3275911;
-
- const flt_t r = (flt_t)1.0 / sqrt(r2inv);
- const flt_t grij = g_ewald * r;
- const flt_t expm2 = exp(-grij * grij);
- const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
- const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
- const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
- forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
- if (EFLAG) ecoul = prefactor * erfc;
-
- const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
- prefactor;
- forcecoul -= adjust;
- if (EFLAG) ecoul -= adjust;
-
- #ifdef INTEL_ALLOW_TABLE
- } else {
- float rsq_lookup = rsq;
- const int itable = (__intel_castf32_u32(rsq_lookup) &
- ncoulmask) >> ncoulshiftbits;
- const flt_t fraction = (rsq_lookup - table[itable].r) *
- table[itable].dr;
-
- const flt_t tablet = table[itable].f +
- fraction * table[itable].df;
- forcecoul = qtmp * q[j] * tablet;
- if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
- fraction * detable[itable]);
- if (sbindex) {
- const flt_t table2 = ctable[itable] +
- fraction * dctable[itable];
- const flt_t prefactor = qtmp * q[j] * table2;
- const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
- prefactor;
- forcecoul -= adjust;
- if (EFLAG) ecoul -= adjust;
- }
+ const flt_t A1 = 0.254829592;
+ const flt_t A2 = -0.284496736;
+ const flt_t A3 = 1.421413741;
+ const flt_t A4 = -1.453152027;
+ const flt_t A5 = 1.061405429;
+ const flt_t EWALD_F = 1.12837917;
+ const flt_t INV_EWALD_P = 1.0 / 0.3275911;
+
+ const flt_t r = (flt_t)1.0 / sqrt(r2inv);
+ const flt_t grij = g_ewald * r;
+ const flt_t expm2 = exp(-grij * grij);
+ const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
+ const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+ const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
+ forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
+ if (EFLAG) ecoul = prefactor * erfc;
+
+ const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
+ prefactor;
+ forcecoul -= adjust;
+ if (EFLAG) ecoul -= adjust;
+
+ #ifdef INTEL_ALLOW_TABLE
+ } else {
+ float rsq_lookup = rsq;
+ const int itable = (__intel_castf32_u32(rsq_lookup) &
+ ncoulmask) >> ncoulshiftbits;
+ const flt_t fraction = (rsq_lookup - table[itable].r) *
+ table[itable].dr;
+
+ const flt_t tablet = table[itable].f +
+ fraction * table[itable].df;
+ forcecoul = qtmp * q[j] * tablet;
+ if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
+ fraction * detable[itable]);
+ if (sbindex) {
+ const flt_t table2 = ctable[itable] +
+ fraction * dctable[itable];
+ const flt_t prefactor = qtmp * q[j] * table2;
+ const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
+ prefactor;
+ forcecoul -= adjust;
+ if (EFLAG) ecoul -= adjust;
}
- #endif
- #ifdef INTEL_VMASK
- }
- #endif
-
- #ifdef INTEL_VMASK
- if (rsq < c_forcei[jtype].cut_ljsq) {
- #endif
+ }
+ #endif
+
+ #ifdef INTEL_VMASK
+ if (rsq < c_forcei[jtype].cut_ljsq) {
+ #endif
flt_t r6inv = r2inv * r2inv * r2inv;
forcelj = r6inv * (c_forcei[jtype].lj1 * r6inv -
- c_forcei[jtype].lj2);
+ c_forcei[jtype].lj2);
if (EFLAG) evdwl = r6inv*(c_energyi[jtype].lj3 * r6inv -
c_energyi[jtype].lj4) -
c_energyi[jtype].offset;
@@ -354,83 +376,82 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
forcelj *= factor_lj;
if (EFLAG) evdwl *= factor_lj;
}
- #ifdef INTEL_VMASK
- }
- #else
- if (rsq > c_forcei[jtype].cutsq)
- { forcecoul = (flt_t)0.0; ecoul = (flt_t)0.0; }
- if (rsq > c_forcei[jtype].cut_ljsq)
- { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
- #endif
-
- #ifdef INTEL_VMASK
- if (rsq < c_forcei[jtype].cutsq) {
- #endif
- const flt_t fpair = (forcecoul + forcelj) * r2inv;
- fxtmp += delx * fpair;
- fytmp += dely * fpair;
- fztmp += delz * fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx * fpair;
- f[j].y -= dely * fpair;
- f[j].z -= delz * fpair;
- }
+ #ifdef INTEL_VMASK
+ }
+ #else
+ if (rsq > c_forcei[jtype].cut_ljsq)
+ { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
+ #endif
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_PAIR || i < nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j < nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- sevdwl += ev_pre * evdwl;
- secoul += ev_pre * ecoul;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- if (NEWTON_PAIR || j < nlocal)
- f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
- }
- }
- IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz);
+ const flt_t fpair = (forcecoul + forcelj) * r2inv;
+ const flt_t fpx = fpair * tdelx[jj];
+ fxtmp += fpx;
+ if (NEWTON_PAIR) f[j].x -= fpx;
+ const flt_t fpy = fpair * tdely[jj];
+ fytmp += fpy;
+ if (NEWTON_PAIR) f[j].y -= fpy;
+ const flt_t fpz = fpair * tdelz[jj];
+ fztmp += fpz;
+ if (NEWTON_PAIR) f[j].z -= fpz;
+
+ if (EFLAG) {
+ sevdwl += evdwl;
+ secoul += ecoul;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
+ if (NEWTON_PAIR)
+ f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
}
- #ifdef INTEL_VMASK
- }
- #endif
+ }
+ if (NEWTON_PAIR == 0)
+ IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+ fpx, fpy, fpz);
} // for jj
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
- IP_PRE_ev_tally_atomq(EVFLAG, EFLAG, vflag, f, fwtmp);
+ if (NEWTON_PAIR) {
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ } else {
+ f[i].x = fxtmp;
+ f[i].y = fytmp;
+ f[i].z = fztmp;
+ }
+
+ IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} // end of omp parallel region
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = oecoul;
+
+ IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ if (NEWTON_PAIR == 0) {
+ oevdwl *= (acc_t)0.5;
+ oecoul *= (acc_t)0.5;
}
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+ ev_global[0] = oevdwl;
+ ev_global[1] = oecoul;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)0.5;
+ ov1 *= (acc_t)0.5;
+ ov2 *= (acc_t)0.5;
+ ov3 *= (acc_t)0.5;
+ ov4 *= (acc_t)0.5;
+ ov5 *= (acc_t)0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -442,7 +463,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -453,6 +474,10 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
void PairLJCutCoulLongIntel::init_style()
{
PairLJCutCoulLong::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -480,6 +505,13 @@ template <class flt_t, class acc_t>
void PairLJCutCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t,acc_t> *buffers)
{
+ int off_ccache = 0;
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (_cop >= 0) off_ccache = 1;
+ #endif
+ buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+ _ccache_stride = buffers->ccache_stride();
+
int tp1 = atom->ntypes + 1;
int ntable = 1;
if (ncoultablebits)
@@ -514,6 +546,9 @@ void PairLJCutCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
for (int i = 0; i < tp1; i++) {
for (int j = 0; j < tp1; j++) {
+ if (cutsq[i][j] < cut_ljsq[i][j])
+ error->all(FLERR,
+ "Intel variant of lj/cut/coul/long expects lj cutoff<=coulombic");
fc.c_force[i][j].cutsq = cutsq[i][j];
fc.c_force[i][j].cut_ljsq = cut_ljsq[i][j];
fc.c_force[i][j].lj1 = lj1[i][j];
@@ -563,9 +598,9 @@ void PairLJCutCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void PairLJCutCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
- const int ntable,
- Memory *memory,
- const int cop) {
+ const int ntable,
+ Memory *memory,
+ const int cop) {
if ( (ntypes != _ntypes || ntable != _ntable) ) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@@ -584,9 +619,9 @@ void PairLJCutCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
ospecial_coul != NULL && _cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
- nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
- nocopy(otable: alloc_if(0) free_if(1)) \
- nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
+ nocopy(oc_force, oc_energy: alloc_if(0) free_if(1)) \
+ nocopy(otable: alloc_if(0) free_if(1)) \
+ nocopy(oetable, odetable, octable, odctable: alloc_if(0) free_if(1))
}
#endif
diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h
index dad73d18bd4c3389cd2009ad36bd9c5cb867d7d6..288a6a7bc4938aa710c3a036f5568e94964bccab 100644
--- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h
+++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h
@@ -42,16 +42,16 @@ class PairLJCutCoulLongIntel : public PairLJCutCoulLong {
private:
FixIntel *fix;
- int _cop, _lrt;
+ int _cop, _lrt, _ccache_stride;
template <class flt_t> class ForceConst;
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+ template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc, const int astart, const int aend);
+ IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
@@ -76,7 +76,7 @@ class PairLJCutCoulLongIntel : public PairLJCutCoulLong {
~ForceConst() { set_ntypes(0,0,NULL,_cop); }
void set_ntypes(const int ntypes, const int ntable, Memory *memory,
- const int cop);
+ const int cop);
private:
int _ntypes, _ntable, _cop;
diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp
index dd08dc023c295d6f4f21e8f65007f69cf4aff002..4871821842dd327e8d2da1e1a0bb02a8e4146ae9 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_intel.cpp
@@ -75,85 +75,64 @@ void PairLJCutIntel::compute(int eflag, int vflag,
if (ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
if (_onetype) {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<1,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<1,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<1,0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<1,0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<1,0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<1,0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
} else {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- if (force->newton_pair) {
- eval<0,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<0,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ if (eflag) {
+ if (force->newton_pair) {
+ eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- if (force->newton_pair) {
- eval<0,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<0,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
- eval<0,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
- }
+ eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum);
}
} else {
if (force->newton_pair) {
- eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
+ eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum);
}
}
}
}
-template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t,
- class acc_t>
+template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void PairLJCutIntel::eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc,
@@ -181,9 +160,9 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -197,48 +176,47 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
#endif
IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
- f_stride, x, 0);
+ f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
- FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
- memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+ int foff;
+ if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+ else foff = -minlocal;
+ FORCE_T * _noalias const f = f_start + foff;
+ if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
flt_t cutsq, lj1, lj2, lj3, lj4, offset;
if (ONETYPE) {
- cutsq = ljc12o[3].cutsq;
- lj1 = ljc12o[3].lj1;
- lj2 = ljc12o[3].lj2;
- lj3 = lj34[3].lj3;
- lj4 = lj34[3].lj4;
- offset = ljc12o[3].offset;
+ cutsq = ljc12o[3].cutsq;
+ lj1 = ljc12o[3].lj1;
+ lj2 = ljc12o[3].lj2;
+ lj3 = lj34[3].lj3;
+ lj4 = lj34[3].lj4;
+ offset = ljc12o[3].offset;
}
- for (int i = iifrom; i < iito; ++i) {
+ for (int i = iifrom; i < iito; i += iip) {
int itype, ptr_off;
const FC_PACKED1_T * _noalias ljc12oi;
const FC_PACKED2_T * _noalias lj34i;
- if (!ONETYPE) {
- itype = x[i].w;
+ if (!ONETYPE) {
+ itype = x[i].w;
ptr_off = itype * ntypes;
ljc12oi = ljc12o + ptr_off;
lj34i = lj34 + ptr_off;
- }
+ }
const int * _noalias const jlist = firstneigh + cnumneigh[i];
const int jnum = numneigh[i];
@@ -250,134 +228,134 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
fxtmp = fytmp = fztmp = (acc_t)0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+ if (EFLAG) fwtmp = sevdwl = (acc_t)0;
+ if (NEWTON_PAIR == 0)
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- }
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
- sv0, sv1, sv2, sv3, sv4, sv5)
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
+ sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for (int jj = 0; jj < jnum; jj++) {
flt_t forcelj, evdwl;
forcelj = evdwl = (flt_t)0.0;
- int j, jtype, sbindex;
- if (!ONETYPE) {
- sbindex = jlist[jj] >> SBBITS & 3;
- j = jlist[jj] & NEIGHMASK;
- } else
- j = jlist[jj];
+ int j, jtype, sbindex;
+ if (!ONETYPE) {
+ sbindex = jlist[jj] >> SBBITS & 3;
+ j = jlist[jj] & NEIGHMASK;
+ } else
+ j = jlist[jj];
const flt_t delx = xtmp - x[j].x;
const flt_t dely = ytmp - x[j].y;
const flt_t delz = ztmp - x[j].z;
if (!ONETYPE) {
- jtype = x[j].w;
+ jtype = x[j].w;
cutsq = ljc12oi[jtype].cutsq;
- }
+ }
const flt_t rsq = delx * delx + dely * dely + delz * delz;
#ifdef INTEL_VMASK
if (rsq < cutsq) {
- #endif
+ #endif
flt_t factor_lj;
- if (!ONETYPE) factor_lj = special_lj[sbindex];
+ if (!ONETYPE) factor_lj = special_lj[sbindex];
flt_t r2inv = 1.0 / rsq;
flt_t r6inv = r2inv * r2inv * r2inv;
#ifndef INTEL_VMASK
- if (rsq > cutsq) r6inv = (flt_t)0.0;
- #endif
- if (!ONETYPE) {
- lj1 = ljc12oi[jtype].lj1;
- lj2 = ljc12oi[jtype].lj2;
- }
+ if (rsq > cutsq) r6inv = (flt_t)0.0;
+ #endif
+ if (!ONETYPE) {
+ lj1 = ljc12oi[jtype].lj1;
+ lj2 = ljc12oi[jtype].lj2;
+ }
forcelj = r6inv * (lj1 * r6inv - lj2);
flt_t fpair;
- if (!ONETYPE)
- fpair = factor_lj * forcelj * r2inv;
- else
- fpair = forcelj * r2inv;
-
- fxtmp += delx * fpair;
- fytmp += dely * fpair;
- fztmp += delz * fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx * fpair;
- f[j].y -= dely * fpair;
- f[j].z -= delz * fpair;
- }
-
- if (EVFLAG) {
- flt_t ev_pre = (flt_t)0;
- if (NEWTON_PAIR || i<nlocal)
- ev_pre += (flt_t)0.5;
- if (NEWTON_PAIR || j<nlocal)
- ev_pre += (flt_t)0.5;
-
- if (EFLAG) {
- if (!ONETYPE) {
- lj3 = lj34i[jtype].lj3;
- lj4 = lj34i[jtype].lj4;
- offset = ljc12oi[jtype].offset;
- }
- evdwl = r6inv * (lj3 * r6inv - lj4);
- #ifdef INTEL_VMASK
- evdwl -= offset;
- #else
- if (rsq < cutsq) evdwl -= offset;
- #endif
- if (!ONETYPE) evdwl *= factor_lj;
- sevdwl += ev_pre*evdwl;
- if (eatom) {
- if (NEWTON_PAIR || i < nlocal)
- fwtmp += 0.5 * evdwl;
- if (NEWTON_PAIR || j < nlocal)
- f[j].w += 0.5 * evdwl;
- }
+ if (!ONETYPE)
+ fpair = factor_lj * forcelj * r2inv;
+ else
+ fpair = forcelj * r2inv;
+
+ const flt_t fpx = fpair * delx;
+ fxtmp += fpx;
+ if (NEWTON_PAIR) f[j].x -= fpx;
+ const flt_t fpy = fpair * dely;
+ fytmp += fpy;
+ if (NEWTON_PAIR) f[j].y -= fpy;
+ const flt_t fpz = fpair * delz;
+ fztmp += fpz;
+ if (NEWTON_PAIR) f[j].z -= fpz;
+
+ if (EFLAG) {
+ if (!ONETYPE) {
+ lj3 = lj34i[jtype].lj3;
+ lj4 = lj34i[jtype].lj4;
+ offset = ljc12oi[jtype].offset;
+ }
+ evdwl = r6inv * (lj3 * r6inv - lj4);
+ #ifdef INTEL_VMASK
+ evdwl -= offset;
+ #else
+ if (rsq < cutsq) evdwl -= offset;
+ #endif
+ if (!ONETYPE) evdwl *= factor_lj;
+ sevdwl += evdwl;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl;
+ if (NEWTON_PAIR)
+ f[j].w += (flt_t)0.5 * evdwl;
}
-
- IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
- delx, dely, delz);
}
+
+ if (NEWTON_PAIR == 0)
+ IP_PRE_ev_tally_nborv(vflag, delx, dely, delz, fpx, fpy, fpz);
#ifdef INTEL_VMASK
} // if rsq
#endif
} // for jj
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
+ if (NEWTON_PAIR) {
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ } else {
+ f[i].x = fxtmp;
+ f[i].y = fytmp;
+ f[i].z = fztmp;
+ }
- IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+ IP_PRE_ev_tally_atom(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} // end omp
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = (acc_t)0.0;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
+
+ IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ if (NEWTON_PAIR == 0) oevdwl *= (acc_t)0.5;
+ ev_global[0] = oevdwl;
+ ev_global[1] = (acc_t)0.0;
+ }
+ if (vflag) {
+ if (NEWTON_PAIR == 0) {
+ ov0 *= (acc_t)0.5;
+ ov1 *= (acc_t)0.5;
+ ov2 *= (acc_t)0.5;
+ ov3 *= (acc_t)0.5;
+ ov4 *= (acc_t)0.5;
+ ov5 *= (acc_t)0.5;
}
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -389,7 +367,7 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -400,6 +378,10 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
void PairLJCutIntel::init_style()
{
PairLJCut::init_style();
+ if (force->newton_pair == 0) {
+ neighbor->requests[neighbor->nrequest-1]->half = 0;
+ neighbor->requests[neighbor->nrequest-1]->full = 1;
+ }
neighbor->requests[neighbor->nrequest-1]->intel = 1;
int ifix = modify->find_fix("package_intel");
@@ -472,7 +454,7 @@ void PairLJCutIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void PairLJCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
Memory *memory,
- const int cop) {
+ const int cop) {
if (ntypes != _ntypes) {
if (_ntypes > 0) {
fc_packed1 *oljc12o = ljc12o[0];
diff --git a/src/USER-INTEL/pair_lj_cut_intel.h b/src/USER-INTEL/pair_lj_cut_intel.h
index a9c77324f3dffc022b2fb89d1621056b03cb6fb1..b577a046580dc0351e2071c4adb16a15739be493 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.h
+++ b/src/USER-INTEL/pair_lj_cut_intel.h
@@ -45,8 +45,7 @@ class PairLJCutIntel : public PairLJCut {
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
- template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t,
- class acc_t>
+ template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc, const int astart, const int aend);
diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..86929d41ea3332db08e1a1295762b63884ac561d
--- /dev/null
+++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp
@@ -0,0 +1,50 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: William McDoniel (RWTH Aachen University)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include "pair_lj_long_coul_long_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "group.h"
+#include "kspace.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "suffix.h"
+
+
+using namespace LAMMPS_NS;
+
+#define C_FORCE_T typename ForceConst<flt_t>::c_force_t
+#define C_ENERGY_T typename ForceConst<flt_t>::c_energy_t
+#define TABLE_T typename ForceConst<flt_t>::table_t
+
+PairLJLongCoulLongIntel::PairLJLongCoulLongIntel(LAMMPS *lmp) :
+ PairLJLongCoulLong(lmp)
+{
+ suffix_flag |= Suffix::INTEL;
+ respa_enable = 0;
+ cut_respa = NULL;
+}
+
+
+PairLJLongCoulLongIntel::~PairLJLongCoulLongIntel()
+{
+}
diff --git a/src/USER-OMP/pair_lj_sf_omp.h b/src/USER-INTEL/pair_lj_long_coul_long_intel.h
similarity index 57%
rename from src/USER-OMP/pair_lj_sf_omp.h
rename to src/USER-INTEL/pair_lj_long_coul_long_intel.h
index 92db973b3de96031a1c17c5c0470fea1f9e0670a..b7d3504ecdf073956fdfef9f066b12a0143b977b 100644
--- a/src/USER-OMP/pair_lj_sf_omp.h
+++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.h
@@ -1,4 +1,4 @@
-/* -*- c++ -*- ----------------------------------------------------------
+/* *- c++ -*- -----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@@ -12,37 +12,28 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
- Contributing author: Axel Kohlmeyer (Temple U)
+ Contributing authors: William McDoniel (RWTH Aachen University)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
-PairStyle(lj/sf/omp,PairLJShiftedForceOMP)
+PairStyle(lj/long/coul/long/intel,PairLJLongCoulLongIntel)
#else
-#ifndef LMP_PAIR_LJ_SF_OMP_H
-#define LMP_PAIR_LJ_SF_OMP_H
+#ifndef LMP_PAIR_LJ_LONG_COUL_LONG_INTEL_H
+#define LMP_PAIR_LJ_LONG_COUL_LONG_INTEL_H
-#include "pair_lj_sf.h"
-#include "thr_omp.h"
+#include "pair_lj_long_coul_long.h"
+#include "fix_intel.h"
namespace LAMMPS_NS {
+ class PairLJLongCoulLongIntel : public PairLJLongCoulLong {
+ public:
+ PairLJLongCoulLongIntel(class LAMMPS *);
+ virtual ~PairLJLongCoulLongIntel();
-class PairLJShiftedForceOMP : public PairLJShiftedForce, public ThrOMP {
-
- public:
- PairLJShiftedForceOMP(class LAMMPS *);
-
- virtual void compute(int, int);
- virtual double memory_usage();
-
- private:
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
- void eval(int ifrom, int ito, ThrData * const thr);
-};
-
+ };
}
-
#endif
#endif
diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp
index 09e00fd867ec6ca59170243b80d2086d0b4d2172..7a6b7afd92197b22cd26125369aaed8dc8dee090 100644
--- a/src/USER-INTEL/pair_sw_intel.cpp
+++ b/src/USER-INTEL/pair_sw_intel.cpp
@@ -77,7 +77,7 @@ void PairSWIntel::compute(int eflag, int vflag)
{
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
- force_const_single);
+ force_const_single);
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
compute<double,double>(eflag, vflag, fix->get_double_buffers(),
force_const_double);
@@ -109,85 +109,59 @@ void PairSWIntel::compute(int eflag, int vflag,
if (ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom, ito, ago);
}
fix->stop_watch(TIME_PACK);
}
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
if (_onetype) {
if (_spq) {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- eval<1,1,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<1,1,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- } else {
- eval<1,1,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<1,1,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- }
+ if (eflag) {
+ eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
} else {
- eval<1,1,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
- eval<1,1,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+ eval<1,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<1,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
}
} else {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- eval<0,1,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<0,1,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- } else {
- eval<0,1,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<0,1,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- }
+ if (eflag) {
+ eval<0,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<0,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
} else {
- eval<0,1,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
- eval<0,1,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+ eval<0,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<0,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
}
}
} else {
if (_spq) {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- eval<1,0,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<1,0,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- } else {
- eval<1,0,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<1,0,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- }
+ if (eflag) {
+ eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
} else {
- eval<1,0,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
- eval<1,0,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+ eval<1,0,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<1,0,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
}
} else {
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- eval<0,0,1,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<0,0,1,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- } else {
- eval<0,0,1,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
- eval<0,0,1,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
- }
+ if (eflag) {
+ eval<0,0,1>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<0,0,1>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
} else {
- eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end, _offload_pad);
- eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum, _host_pad);
+ eval<0,0,0>(1, ovflag, buffers, fc, 0, offload_end, _offload_pad);
+ eval<0,0,0>(0, ovflag, buffers, fc, host_start, inum, _host_pad);
}
}
}
@@ -196,11 +170,11 @@ void PairSWIntel::compute(int eflag, int vflag,
/* ---------------------------------------------------------------------- */
#ifndef LMP_USE_AVXCD
-template <int SPQ,int ONETYPE,int EVFLAG,int EFLAG,class flt_t,class acc_t>
+template <int SPQ,int ONETYPE,int EFLAG,class flt_t,class acc_t>
void PairSWIntel::eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc, const int astart,
- const int aend, const int pad_width)
+ const int aend, const int pad_width)
{
const int inum = aend - astart;
if (inum == 0) return;
@@ -235,7 +209,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EVFLAG, EFLAG, vflag,
+ IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EFLAG, vflag,
buffers, offload, fix, separate_flag,
x_size, q_size, ev_size, f_stride);
@@ -276,19 +250,15 @@ void PairSWIntel::eval(const int offload, const int vflag,
f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
iifrom += astart;
iito += astart;
@@ -308,50 +278,49 @@ void PairSWIntel::eval(const int offload, const int vflag,
flt_t sigma_gamma, costheta, lambda_epsilon, lambda_epsilon2;
if (ONETYPE) {
cutsq = p2[3].cutsq;
- cut = p2f[3].cut;
- sigma = p2f[3].sigma;
- c1 = p2f2[3].c1;
- c2 = p2f2[3].c2;
- c3 = p2f2[3].c3;
- c4 = p2f2[3].c4;
- sigma_gamma = p2[3].sigma_gamma;
- costheta = p3[7].costheta;
- lambda_epsilon = p3[7].lambda_epsilon;
- lambda_epsilon2 = p3[7].lambda_epsilon2;
- if (SPQ == 0) {
+ cut = p2f[3].cut;
+ sigma = p2f[3].sigma;
+ c1 = p2f2[3].c1;
+ c2 = p2f2[3].c2;
+ c3 = p2f2[3].c3;
+ c4 = p2f2[3].c4;
+ sigma_gamma = p2[3].sigma_gamma;
+ costheta = p3[7].costheta;
+ lambda_epsilon = p3[7].lambda_epsilon;
+ lambda_epsilon2 = p3[7].lambda_epsilon2;
+ if (SPQ == 0) {
powerp = p2f[3].powerp;
- powerq = p2f[3].powerq;
+ powerq = p2f[3].powerq;
}
- if (EFLAG) {
+ if (EFLAG) {
c5 = p2e[3].c5;
- c6 = p2e[3].c6;
+ c6 = p2e[3].c6;
}
}
- for (int i = iifrom; i < iito; ++i) {
+ for (int i = iifrom; i < iito; i += iip) {
int itype, itype_offset;
const flt_t xtmp = x[i].x;
const flt_t ytmp = x[i].y;
const flt_t ztmp = x[i].z;
- if (!ONETYPE) {
+ if (!ONETYPE) {
itype = x[i].w;
- itype_offset = itype * ntypes;
- }
+ itype_offset = itype * ntypes;
+ }
const int * _noalias const jlist = firstneigh + cnumneigh[i];
const int jnum = numneigh[i];
- const int jnumhalf = numneighhalf[i];
+ const int jnumhalf = numneighhalf[i];
acc_t fxtmp, fytmp, fztmp, fwtmp;
- acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
+ acc_t sevdwl;
fxtmp = fytmp = fztmp = (acc_t)0.0;
- if (EVFLAG) {
- if (EFLAG) fwtmp = sevdwl = (acc_t)0;
- if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
- }
+ if (EFLAG) fwtmp = sevdwl = (acc_t)0;
- int ejnum = 0, ejnumhalf = 0;
+ int ejnum = 0, ejnumhalf = 0;
+ #pragma vector aligned
+ #pragma ivdep
for (int jj = 0; jj < jnum; jj++) {
int j = jlist[jj];
j &= NEIGHMASK;
@@ -360,117 +329,115 @@ void PairSWIntel::eval(const int offload, const int vflag,
const flt_t delz = x[j].z - ztmp;
int jtype, ijtype;
if (!ONETYPE) {
- jtype = x[j].w;
- ijtype = itype_offset + jtype;
- cutsq = p2[ijtype].cutsq;
- }
+ jtype = x[j].w;
+ ijtype = itype_offset + jtype;
+ cutsq = p2[ijtype].cutsq;
+ }
const flt_t rsq1 = delx * delx + dely * dely + delz * delz;
if (rsq1 < cutsq) {
- tdelx[ejnum] = delx;
- tdely[ejnum] = dely;
- tdelz[ejnum] = delz;
- trsq[ejnum] = rsq1;
- tj[ejnum] = j;
- if (!ONETYPE) tjtype[ejnum] = jtype;
- ejnum++;
- if (jj < jnumhalf) ejnumhalf++;
- }
- }
- int ejnum_pad = ejnum;
-
- while ( (ejnum_pad % pad_width) != 0) {
- tdelx[ejnum_pad] = (flt_t)0.0;
- tdely[ejnum_pad] = (flt_t)0.0;
- tdelz[ejnum_pad] = (flt_t)0.0;
- trsq[ejnum_pad] = p2[3].cutsq + (flt_t)1.0;
- tj[ejnum_pad] = nall;
- if (!ONETYPE) tjtype[ejnum_pad] = 0;
- ejnum_pad++;
- }
-
+ tdelx[ejnum] = delx;
+ tdely[ejnum] = dely;
+ tdelz[ejnum] = delz;
+ trsq[ejnum] = rsq1;
+ tj[ejnum] = j;
+ if (!ONETYPE) tjtype[ejnum] = jtype;
+ ejnum++;
+ if (jj < jnumhalf) ejnumhalf++;
+ }
+ }
+ int ejnum_pad = ejnum;
+
+ while ( (ejnum_pad % pad_width) != 0) {
+ tdelx[ejnum_pad] = (flt_t)0.0;
+ tdely[ejnum_pad] = (flt_t)0.0;
+ tdelz[ejnum_pad] = (flt_t)0.0;
+ trsq[ejnum_pad] = p2[3].cutsq + (flt_t)1.0;
+ tj[ejnum_pad] = nall;
+ if (!ONETYPE) tjtype[ejnum_pad] = 0;
+ ejnum_pad++;
+ }
+
#if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
- sv0, sv1, sv2, sv3, sv4, sv5)
- #endif
+ #pragma vector aligned
+ #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl)
+ #endif
for (int jj = 0; jj < ejnum_pad; jj++) {
acc_t fjxtmp, fjytmp, fjztmp, fjtmp;
fjxtmp = fjytmp = fjztmp = (acc_t)0.0;
if (EFLAG) fjtmp = (acc_t)0.0;
- int ijtype;
+ int ijtype;
- const flt_t delx = tdelx[jj];
- const flt_t dely = tdely[jj];
- const flt_t delz = tdelz[jj];
- if (!ONETYPE) ijtype = tjtype[jj] + itype_offset;
+ if (!ONETYPE) ijtype = tjtype[jj] + itype_offset;
const flt_t rsq1 = trsq[jj];
const flt_t rinvsq1 = (flt_t)1.0 / rsq1;
const flt_t r1 = (flt_t)1.0/sqrt(rinvsq1);
- if (!ONETYPE) cut = p2f[ijtype].cut;
+ if (!ONETYPE) cut = p2f[ijtype].cut;
const flt_t rainv1 = (flt_t)1.0 / (r1 - cut);
-
- // two-body interactions, skip half of them
- flt_t rp, rq;
- if (SPQ == 1) {
- rp = r1 * r1;
- rp *= rp;
- rp = (flt_t)1.0 / rp;
- rq = (flt_t)1.0;
- } else {
+
+ // two-body interactions, skip half of them
+ flt_t rp, rq;
+ if (SPQ == 1) {
+ rp = r1 * r1;
+ rp *= rp;
+ rp = (flt_t)1.0 / rp;
+ rq = (flt_t)1.0;
+ } else {
if (!ONETYPE) {
powerp = p2f[ijtype].powerp;
- powerq = p2f[ijtype].powerq;
+ powerq = p2f[ijtype].powerq;
}
- rp = std::pow(r1, powerp);
- rq = std::pow(r1, powerq);
- }
+ rp = std::pow(r1, powerp);
+ rq = std::pow(r1, powerq);
+ }
- if (!ONETYPE) {
+ if (!ONETYPE) {
sigma = p2f[ijtype].sigma;
- c1 = p2f2[ijtype].c1;
- c2 = p2f2[ijtype].c2;
- c3 = p2f2[ijtype].c3;
- c4 = p2f2[ijtype].c4;
+ c1 = p2f2[ijtype].c1;
+ c2 = p2f2[ijtype].c2;
+ c3 = p2f2[ijtype].c3;
+ c4 = p2f2[ijtype].c4;
+ }
+
+ const flt_t rainvsq = rainv1 * rainv1 * r1;
+ flt_t expsrainv = exp(sigma * rainv1);
+ if (jj >= ejnumhalf) expsrainv = (flt_t)0.0;
+ const flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
+ rainvsq) * expsrainv * rinvsq1;
+
+ const flt_t delx = tdelx[jj];
+ const flt_t dely = tdely[jj];
+ const flt_t delz = tdelz[jj];
+ const flt_t fpx = fpair * delx;
+ fxtmp -= fpx;
+ fjxtmp += fpx;
+ const flt_t fpy = fpair * dely;
+ fytmp -= fpy;
+ fjytmp += fpy;
+ const flt_t fpz = fpair * delz;
+ fztmp -= fpz;
+ fjztmp += fpz;
+
+ if (EFLAG) {
+ flt_t evdwl;
+ if (!ONETYPE) {
+ c5 = p2e[ijtype].c5;
+ c6 = p2e[ijtype].c6;
+ }
+ evdwl = (c5 * rp - c6 * rq) * expsrainv;
+ sevdwl += evdwl;
+ if (eatom) {
+ fwtmp += (flt_t)0.5 * evdwl;
+ fjtmp += (flt_t)0.5 * evdwl;
+ }
}
- const flt_t rainvsq = rainv1 * rainv1 * r1;
- flt_t expsrainv = exp(sigma * rainv1);
- if (jj >= ejnumhalf) expsrainv = (flt_t)0.0;
- const flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
- rainvsq) * expsrainv * rinvsq1;
-
- fxtmp -= delx * fpair;
- fytmp -= dely * fpair;
- fztmp -= delz * fpair;
- fjxtmp += delx * fpair;
- fjytmp += dely * fpair;
- fjztmp += delz * fpair;
-
- if (EVFLAG) {
- if (EFLAG) {
- flt_t evdwl;
- if (!ONETYPE) {
- c5 = p2e[ijtype].c5;
- c6 = p2e[ijtype].c6;
- }
- evdwl = (c5 * rp - c6 * rq) * expsrainv;
- sevdwl += evdwl;
- if (eatom) {
- fwtmp += (acc_t)0.5 * evdwl;
- fjtmp += (acc_t)0.5 * evdwl;
- }
- }
- IP_PRE_ev_tally_nbor(vflag, (flt_t)1.0, fpair,
- -delx, -dely, -delz);
- }
-
- /*---------------------------------------------*/
-
- int ijkoff;
- if (!ONETYPE) {
+ /*---------------------------------------------*/
+
+ int ijkoff;
+ if (!ONETYPE) {
sigma_gamma = p2[ijtype].sigma_gamma;
- ijkoff = ijtype * ntypes;
+ ijkoff = ijtype * ntypes;
}
flt_t gsrainv1 = sigma_gamma * rainv1;
@@ -479,15 +446,15 @@ void PairSWIntel::eval(const int offload, const int vflag,
for (int kk = 0; kk < ejnum; kk++) {
int iktype, ijktype;
- if (!ONETYPE) {
+ if (!ONETYPE) {
iktype = tjtype[kk];
- ijktype = ijkoff + iktype;
- iktype += itype_offset;
- cut = p2[iktype].cut;
- sigma_gamma = p2[iktype].sigma_gamma;
- costheta = p3[ijktype].costheta;
- lambda_epsilon = p3[ijktype].lambda_epsilon;
- lambda_epsilon2 = p3[ijktype].lambda_epsilon2;
+ ijktype = ijkoff + iktype;
+ iktype += itype_offset;
+ cut = p2[iktype].cut;
+ sigma_gamma = p2[iktype].sigma_gamma;
+ costheta = p3[ijktype].costheta;
+ lambda_epsilon = p3[ijktype].lambda_epsilon;
+ lambda_epsilon2 = p3[ijktype].lambda_epsilon2;
}
flt_t delr2[3];
@@ -496,95 +463,88 @@ void PairSWIntel::eval(const int offload, const int vflag,
delr2[2] = tdelz[kk];
const flt_t rsq2 = trsq[kk];
- const flt_t rinvsq2 = (flt_t)1.0 / rsq2;
- const flt_t r2 = (flt_t)1.0 / sqrt(rinvsq2);
- const flt_t rainv2 = (flt_t)1.0 / (r2 - cut);
- const flt_t gsrainv2 = sigma_gamma * rainv2;
- const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
- const flt_t expgsrainv2 = exp(gsrainv2);
+ const flt_t rinvsq2 = (flt_t)1.0 / rsq2;
+ const flt_t r2 = (flt_t)1.0 / sqrt(rinvsq2);
+ const flt_t rainv2 = (flt_t)1.0 / (r2 - cut);
+ const flt_t gsrainv2 = sigma_gamma * rainv2;
+ const flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
+ const flt_t expgsrainv2 = exp(gsrainv2);
- const flt_t rinv12 = (flt_t)1.0 / (r1 * r2);
- const flt_t cs = (delx * delr2[0] + dely * delr2[1] +
+ const flt_t rinv12 = (flt_t)1.0 / (r1 * r2);
+ const flt_t cs = (delx * delr2[0] + dely * delr2[1] +
delz * delr2[2]) * rinv12;
- const flt_t delcs = cs - costheta;
- const flt_t delcssq = delcs*delcs;
-
- flt_t kfactor;
- if (jj == kk || jj >= ejnum) kfactor = (flt_t)0.0;
- else kfactor = (flt_t)1.0;
-
- const flt_t facexp = expgsrainv1*expgsrainv2*kfactor;
- const flt_t facrad = lambda_epsilon * facexp * delcssq;
- const flt_t frad1 = facrad*gsrainvsq1;
- const flt_t frad2 = facrad*gsrainvsq2;
- const flt_t facang = lambda_epsilon2 * facexp * delcs;
- const flt_t facang12 = rinv12*facang;
- const flt_t csfacang = cs*facang;
- const flt_t csfac1 = rinvsq1*csfacang;
-
- const flt_t fjx = delx*(frad1+csfac1)-delr2[0]*facang12;
- const flt_t fjy = dely*(frad1+csfac1)-delr2[1]*facang12;
- const flt_t fjz = delz*(frad1+csfac1)-delr2[2]*facang12;
-
- fxtmp -= fjx;
- fytmp -= fjy;
- fztmp -= fjz;
- fjxtmp += fjx;
- fjytmp += fjy;
- fjztmp += fjz;
-
- if (EVFLAG) {
- if (EFLAG) {
- const flt_t evdwl = facrad * (flt_t)0.5;
- sevdwl += evdwl;
- if (eatom) {
- fwtmp += (acc_t)0.33333333 * evdwl;
- fjtmp += (acc_t)0.33333333 * facrad;
- }
- }
- IP_PRE_ev_tally_nbor3v(vflag, fjx, fjy, fjz,
- delx, dely, delz);
- }
- } // for kk
- const int j = tj[jj];
+ const flt_t delcs = cs - costheta;
+ const flt_t delcssq = delcs*delcs;
+
+ flt_t kfactor;
+ if (jj == kk || jj >= ejnum) kfactor = (flt_t)0.0;
+ else kfactor = (flt_t)1.0;
+
+ const flt_t facexp = expgsrainv1*expgsrainv2*kfactor;
+ const flt_t facrad = lambda_epsilon * facexp * delcssq;
+ const flt_t frad1 = facrad*gsrainvsq1;
+ const flt_t frad2 = facrad*gsrainvsq2;
+ const flt_t facang = lambda_epsilon2 * facexp * delcs;
+ const flt_t facang12 = rinv12*facang;
+ const flt_t csfacang = cs*facang;
+ const flt_t csfac1 = rinvsq1*csfacang;
+
+ const flt_t fjx = delx*(frad1+csfac1)-delr2[0]*facang12;
+ const flt_t fjy = dely*(frad1+csfac1)-delr2[1]*facang12;
+ const flt_t fjz = delz*(frad1+csfac1)-delr2[2]*facang12;
+
+ fxtmp -= fjx;
+ fytmp -= fjy;
+ fztmp -= fjz;
+ fjxtmp += fjx;
+ fjytmp += fjy;
+ fjztmp += fjz;
+
+ if (EFLAG) {
+ const flt_t evdwl = facrad * (flt_t)0.5;
+ sevdwl += evdwl;
+ if (eatom) {
+ fwtmp += (acc_t)0.33333333 * evdwl;
+ fjtmp += (acc_t)0.33333333 * facrad;
+ }
+ }
+ } // for kk
+ const int j = tj[jj];
f[j].x += fjxtmp;
f[j].y += fjytmp;
f[j].z += fjztmp;
- if (EFLAG)
- if (eatom) f[j].w += fjtmp;
+ if (EFLAG)
+ if (eatom) f[j].w += fjtmp;
} // for jj
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
- IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
+
+ if (EFLAG) {
+ f[i].w += fwtmp;
+ oevdwl += sevdwl;
+ }
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(1, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
+ x, offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
} // end omp
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = (acc_t)0.0;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
- }
+
+ IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ ev_global[0] = oevdwl;
+ ev_global[1] = (acc_t)0.0;
+ }
+ if (vflag) {
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -595,13 +555,13 @@ void PairSWIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
}
-#else
+#else
/* ----------------------------------------------------------------------
@@ -614,11 +574,11 @@ authors for more details.
------------------------------------------------------------------------- */
-template <int SPQ,int ONETYPE,int EVFLAG,int EFLAG,class flt_t,class acc_t>
+template <int SPQ,int ONETYPE,int EFLAG,class flt_t,class acc_t>
void PairSWIntel::eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc, const int astart,
- const int aend, const int pad_width)
+ const ForceConst<flt_t> &fc, const int astart,
+ const int aend, const int pad_width)
{
typedef typename SIMD_type<flt_t>::SIMD_vec SIMD_flt_t;
typedef typename SIMD_type<acc_t>::SIMD_vec SIMD_acc_t;
@@ -659,7 +619,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EVFLAG, EFLAG, vflag,
+ IP_PRE_get_transfern(ago, /* NEWTON_PAIR*/ 1, EFLAG, vflag,
buffers, offload, fix, separate_flag,
x_size, q_size, ev_size, f_stride);
@@ -686,7 +646,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
in(ccachei,ccachej,ccachef:length(0) alloc_if(0) free_if(0)) \
in(ccache_stride,nthreads,inum,nall,ntypes,vflag,eatom,offload) \
in(astart,nlocal,f_stride,minlocal,separate_flag,pad_width) \
- in(ccache_stride3) \
+ in(ccache_stride3) \
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
out(timer_compute:length(1) alloc_if(0) free_if(0)) \
@@ -701,19 +661,17 @@ void PairSWIntel::eval(const int offload, const int vflag,
f_stride, x, 0);
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
- int iifrom, iito, tid;
- IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads, swidth);
+ int iifrom, iip, iito, tid;
+ IP_PRE_omp_stride_id_vec(iifrom, iip, iito, tid, inum, nthreads,
+ swidth);
+
iifrom += astart;
iito += astart;
@@ -734,22 +692,22 @@ void PairSWIntel::eval(const int offload, const int vflag,
SIMD_flt_t cutsq, cut, powerp, powerq, sigma, c1, c2, c3,c4, c5, c6;
SIMD_flt_t sigma_gamma, costheta, lambda_epsilon, lambda_epsilon2;
if (ONETYPE) {
- cutsq = SIMD_set(p2[3].cutsq);
- cut = SIMD_set(p2f[3].cut);
- sigma = SIMD_set(p2f[3].sigma);
- c1 = SIMD_set(p2f2[3].c1);
- c2 = SIMD_set(p2f2[3].c2);
- c3 = SIMD_set(p2f2[3].c3);
- c4 = SIMD_set(p2f2[3].c4);
- sigma_gamma = SIMD_set(p2[3].sigma_gamma);
- costheta = SIMD_set(p3[7].costheta);
- lambda_epsilon = SIMD_set(p3[7].lambda_epsilon);
- lambda_epsilon2 = SIMD_set(p3[7].lambda_epsilon2);
- if (SPQ == 0) {
- powerp = SIMD_set(p2f[3].powerp);
- powerq = SIMD_set(p2f[3].powerq);
- }
- if (EFLAG) {
+ cutsq = SIMD_set(p2[3].cutsq);
+ cut = SIMD_set(p2f[3].cut);
+ sigma = SIMD_set(p2f[3].sigma);
+ c1 = SIMD_set(p2f2[3].c1);
+ c2 = SIMD_set(p2f2[3].c2);
+ c3 = SIMD_set(p2f2[3].c3);
+ c4 = SIMD_set(p2f2[3].c4);
+ sigma_gamma = SIMD_set(p2[3].sigma_gamma);
+ costheta = SIMD_set(p3[7].costheta);
+ lambda_epsilon = SIMD_set(p3[7].lambda_epsilon);
+ lambda_epsilon2 = SIMD_set(p3[7].lambda_epsilon2);
+ if (SPQ == 0) {
+ powerp = SIMD_set(p2f[3].powerp);
+ powerq = SIMD_set(p2f[3].powerq);
+ }
+ if (EFLAG) {
c5 = SIMD_set(p2e[3].c5);
c6 = SIMD_set(p2e[3].c6);
}
@@ -757,130 +715,120 @@ void PairSWIntel::eval(const int offload, const int vflag,
SIMD_int ilist = SIMD_set(0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15);
const SIMD_int goffset = SIMD_set(0,16,32,48,64,80,96,112,128,
- 144,160,176,192,208,224,240);
+ 144,160,176,192,208,224,240);
ilist = ilist + iifrom;
acc_t * const dforce = &(f[0].x);
- for (int i = iifrom; i < iito; i += swidth) {
- SIMD_mask imask = ilist < iito;
- SIMD_flt_t xtmp, ytmp, ztmp;
- SIMD_int itype, itype_offset;
-
- if (ONETYPE)
- SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp);
- else {
- SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp, itype);
- itype_offset = itype * ntypes;
- }
-
- #ifdef OUTER_CHUNK
- const int* ng = firstneigh + cnumneigh[i] - swidth;
- #else
+ for (int i = iifrom; i < iito; i += iip) {
+ SIMD_mask imask = ilist < iito;
+ SIMD_flt_t xtmp, ytmp, ztmp;
+ SIMD_int itype, itype_offset;
+
+ if (ONETYPE)
+ SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp);
+ else {
+ SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp, itype);
+ itype_offset = itype * ntypes;
+ }
+
+ #ifdef OUTER_CHUNK
+ const int* ng = firstneigh + cnumneigh[i] - swidth;
+ #else
SIMD_int ng = SIMD_load(cnumneigh + i);
- ng = ng - 1;
- #endif
- const SIMD_int jnum = SIMD_loadz(imask, numneigh + i);
- const SIMD_int jnumhalf = SIMD_loadz(imask, numneighhalf + i);
- const int jnum_max = SIMD_max(jnum);
-
- SIMD_acc_t fxtmp = SIMD_set((acc_t)0);
- SIMD_acc_t fytmp = SIMD_set((acc_t)0);
- SIMD_acc_t fztmp = SIMD_set((acc_t)0);
- SIMD_acc_t fwtmp, fxtmp2, fytmp2, fztmp2, fwtmp2;
- if (is_same<flt_t,acc_t>::value == 0) {
- fxtmp2 = SIMD_set((acc_t)0);
- fytmp2 = SIMD_set((acc_t)0);
- fztmp2 = SIMD_set((acc_t)0);
+ ng = ng - 1;
+ #endif
+ const SIMD_int jnum = SIMD_loadz(imask, numneigh + i);
+ const SIMD_int jnumhalf = SIMD_loadz(imask, numneighhalf + i);
+ const int jnum_max = SIMD_max(jnum);
+
+ SIMD_acc_t fxtmp = SIMD_set((acc_t)0);
+ SIMD_acc_t fytmp = SIMD_set((acc_t)0);
+ SIMD_acc_t fztmp = SIMD_set((acc_t)0);
+ SIMD_acc_t fwtmp, fxtmp2, fytmp2, fztmp2, fwtmp2;
+ if (is_same<flt_t,acc_t>::value == 0) {
+ fxtmp2 = SIMD_set((acc_t)0);
+ fytmp2 = SIMD_set((acc_t)0);
+ fztmp2 = SIMD_set((acc_t)0);
if (EFLAG) fwtmp2 = SIMD_set((acc_t)0);
- }
+ }
- SIMD_acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
- if (EVFLAG) {
- if (EFLAG) {
- fwtmp = SIMD_set((acc_t)0);
- sevdwl = SIMD_set((acc_t)0);
- }
- if (vflag==1) {
- sv0 = SIMD_set((acc_t)0);
- sv1 = SIMD_set((acc_t)0);
- sv2 = SIMD_set((acc_t)0);
- sv3 = SIMD_set((acc_t)0);
- sv4 = SIMD_set((acc_t)0);
- sv5 = SIMD_set((acc_t)0);
- }
+ SIMD_acc_t sevdwl;
+ if (EFLAG) {
+ fwtmp = SIMD_set((acc_t)0);
+ sevdwl = SIMD_set((acc_t)0);
}
- SIMD_int ejnum = SIMD_set(0);
- SIMD_int ejnumhalf = SIMD_set(0);
- SIMD_int coffset = SIMD_set(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10,
- 11, 12, 13, 14, 15);
+ SIMD_int ejnum = SIMD_set(0);
+ SIMD_int ejnumhalf = SIMD_set(0);
+ SIMD_int coffset = SIMD_set(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10,
+ 11, 12, 13, 14, 15);
for (int jj = 0; jj < jnum_max; jj++) {
SIMD_mask jmask = jj < jnum;
- #ifdef OUTER_CHUNK
- ng += swidth;
- SIMD_int j = SIMD_load(ng);
- #else
- ng = ng + 1;
- SIMD_int j = SIMD_gather(jmask, firstneigh, ng);
- #endif
+ #ifdef OUTER_CHUNK
+ ng += swidth;
+ SIMD_int j = SIMD_load(ng);
+ #else
+ ng = ng + 1;
+ SIMD_int j = SIMD_gather(jmask, firstneigh, ng);
+ #endif
j = j & SIMD_set(NEIGHMASK);
- const SIMD_int joffset = j << 4;
-
- SIMD_flt_t delx, dely, delz;
- SIMD_int jtype, ijtype;
- if (ONETYPE)
- SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz);
- else {
- SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz,
- jtype);
- ijtype = (jtype + itype_offset) << 2;
- cutsq = SIMD_gather(jmask, &(p2[0].cutsq), ijtype);
- }
-
- delx = delx - xtmp;
- dely = dely - ytmp;
- delz = delz - ztmp;
+ const SIMD_int joffset = j << 4;
+
+ SIMD_flt_t delx, dely, delz;
+ SIMD_int jtype, ijtype;
+ if (ONETYPE)
+ SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz);
+ else {
+ SIMD_atom_gather(jmask, &(x[0].x), joffset, delx, dely, delz,
+ jtype);
+ ijtype = (jtype + itype_offset) << 2;
+ cutsq = SIMD_gather(jmask, &(p2[0].cutsq), ijtype);
+ }
+
+ delx = delx - xtmp;
+ dely = dely - ytmp;
+ delz = delz - ztmp;
SIMD_flt_t rsq1 = delx * delx;
- rsq1 = SIMD_fma(dely, dely, rsq1);
- rsq1 = SIMD_fma(delz, delz, rsq1);
-
- const SIMD_mask rmask = SIMD_lt(jmask, rsq1, cutsq);
- SIMD_scatter(rmask, tdelx, coffset, delx);
- SIMD_scatter(rmask, tdely, coffset, dely);
- SIMD_scatter(rmask, tdelz, coffset, delz);
- SIMD_scatter(rmask, trsq, coffset, rsq1);
- SIMD_scatter(rmask, tj, coffset, j);
- if (!ONETYPE) SIMD_scatter(rmask, tjtype, coffset, jtype);
- ejnum = SIMD_add(rmask, ejnum, 1);
- coffset = SIMD_add(rmask, coffset, swidth);
- const SIMD_mask hmask = SIMD_lt(rmask, SIMD_set(jj), jnumhalf);
- ejnumhalf = SIMD_add(hmask, ejnumhalf, 1);
- }
-
- const int ejnum_max = SIMD_max(ejnum);
- const int ejnumhalf_max = SIMD_max(ejnumhalf);
- memset(tf, 0, ejnum_max * sizeof(acc_t) * swidth * 3);
+ rsq1 = SIMD_fma(dely, dely, rsq1);
+ rsq1 = SIMD_fma(delz, delz, rsq1);
+
+ const SIMD_mask rmask = SIMD_lt(jmask, rsq1, cutsq);
+ SIMD_scatter(rmask, tdelx, coffset, delx);
+ SIMD_scatter(rmask, tdely, coffset, dely);
+ SIMD_scatter(rmask, tdelz, coffset, delz);
+ SIMD_scatter(rmask, trsq, coffset, rsq1);
+ SIMD_scatter(rmask, tj, coffset, j);
+ if (!ONETYPE) SIMD_scatter(rmask, tjtype, coffset, jtype);
+ ejnum = SIMD_add(rmask, ejnum, 1);
+ coffset = SIMD_add(rmask, coffset, swidth);
+ const SIMD_mask hmask = SIMD_lt(rmask, SIMD_set(jj), jnumhalf);
+ ejnumhalf = SIMD_add(hmask, ejnumhalf, 1);
+ }
+
+ const int ejnum_max = SIMD_max(ejnum);
+ const int ejnumhalf_max = SIMD_max(ejnumhalf);
+ memset(tf, 0, ejnum_max * sizeof(acc_t) * swidth * 3);
for (int jj = 0; jj < ejnum_max; jj++) {
SIMD_int ijtype;
- const int coffset = jj * swidth;
- if (!ONETYPE) {
- ijtype = SIMD_load(tjtype + coffset);
- ijtype = (ijtype + itype_offset) << 2;
- cut = SIMD_gather(&(p2f[0].cut), ijtype);
- }
-
- SIMD_acc_t fjxtmp = SIMD_set((acc_t)0);
- SIMD_acc_t fjytmp = SIMD_set((acc_t)0);
- SIMD_acc_t fjztmp = SIMD_set((acc_t)0);
- SIMD_acc_t fjtmp, fjxtmp2, fjytmp2, fjztmp2, fjtmp2;
+ const int coffset = jj * swidth;
+ if (!ONETYPE) {
+ ijtype = SIMD_load(tjtype + coffset);
+ ijtype = (ijtype + itype_offset) << 2;
+ cut = SIMD_gather(&(p2f[0].cut), ijtype);
+ }
+
+ SIMD_acc_t fjxtmp = SIMD_set((acc_t)0);
+ SIMD_acc_t fjytmp = SIMD_set((acc_t)0);
+ SIMD_acc_t fjztmp = SIMD_set((acc_t)0);
+ SIMD_acc_t fjtmp, fjxtmp2, fjytmp2, fjztmp2, fjtmp2;
if (EFLAG) fjtmp = SIMD_set((acc_t)0.0);
- if (is_same<flt_t,acc_t>::value == 0) {
- fjxtmp2 = SIMD_set((acc_t)0);
- fjytmp2 = SIMD_set((acc_t)0);
- fjztmp2 = SIMD_set((acc_t)0);
- if (EFLAG) fjtmp2 = SIMD_set((acc_t)0.0);
- }
+ if (is_same<flt_t,acc_t>::value == 0) {
+ fjxtmp2 = SIMD_set((acc_t)0);
+ fjytmp2 = SIMD_set((acc_t)0);
+ fjztmp2 = SIMD_set((acc_t)0);
+ if (EFLAG) fjtmp2 = SIMD_set((acc_t)0.0);
+ }
const SIMD_flt_t delx = SIMD_load(tdelx + coffset);
const SIMD_flt_t dely = SIMD_load(tdely + coffset);
@@ -888,251 +836,223 @@ void PairSWIntel::eval(const int offload, const int vflag,
const SIMD_flt_t rsq1 = SIMD_load(trsq + coffset);
const SIMD_flt_t rinvsq1 = SIMD_rcp(rsq1);
- const SIMD_flt_t r1 = SIMD_invsqrt(rinvsq1);
+ const SIMD_flt_t r1 = SIMD_invsqrt(rinvsq1);
const SIMD_flt_t rainv1 = SIMD_rcp(r1 - cut);
-
- // two-body interactions, skip half of them
- if (jj < ejnumhalf_max) {
+
+ // two-body interactions, skip half of them
+ if (jj < ejnumhalf_max) {
SIMD_flt_t rp, rq;
- if (SPQ == 1) {
+ if (SPQ == 1) {
rp = r1 * r1;
- rp = rp * rp;
- rp = SIMD_rcp(rp);
- rq = SIMD_set((flt_t)1.0);
+ rp = rp * rp;
+ rp = SIMD_rcp(rp);
+ rq = SIMD_set((flt_t)1.0);
} else {
- if (!ONETYPE) {
- powerp = SIMD_gather(&(p2f[0].powerp), ijtype);
- powerq = SIMD_gather(&(p2f[0].powerq), ijtype);
- }
- rp = SIMD_pow(r1, powerp);
- rq = SIMD_pow(r1, powerq);
- }
-
- if (!ONETYPE) {
- sigma = SIMD_gather(&(p2f[0].sigma), ijtype);
- c1 = SIMD_gather(&(p2f2[0].c1), ijtype);
- c2 = SIMD_gather(&(p2f2[0].c2), ijtype);
- c3 = SIMD_gather(&(p2f2[0].c3), ijtype);
- c4 = SIMD_gather(&(p2f2[0].c4), ijtype);
- }
-
- const SIMD_flt_t rainvsq = rainv1 * rainv1 * r1;
- const SIMD_flt_t expsrainv = SIMD_exp(sigma * rainv1);
- const SIMD_flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
- rainvsq) * expsrainv * rinvsq1;
-
- const SIMD_flt_t fjx = delx * fpair;
- const SIMD_flt_t fjy = dely * fpair;
- const SIMD_flt_t fjz = delz * fpair;
-
- const SIMD_mask hmask = jj < ejnumhalf;
- SIMD_accumulate3(hmask, fjx, fjy, fjz, fxtmp, fytmp, fztmp,
- fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
- fztmp2, fjxtmp2, fjytmp2, fjztmp2);
-
- if (EVFLAG) {
- if (EFLAG) {
- if (!ONETYPE) {
- c5 = SIMD_gather(&(p2e[0].c5), ijtype);
- c6 = SIMD_gather(&(p2e[0].c6), ijtype);
- }
- SIMD_flt_t evdwl;
- evdwl = (c5 * rp - c6 * rq) * expsrainv;
- SIMD_acc_energy3(hmask, evdwl, eatom, sevdwl, fwtmp, fjtmp,
- fwtmp2, fjtmp2);
- }
- SIMD_ev_tally_nbor(hmask, vflag, (flt_t)1.0, fpair, delx, dely,
- delz, sv0, sv1, sv2, sv3, sv4, sv5);
- }
+ if (!ONETYPE) {
+ powerp = SIMD_gather(&(p2f[0].powerp), ijtype);
+ powerq = SIMD_gather(&(p2f[0].powerq), ijtype);
+ }
+ rp = SIMD_pow(r1, powerp);
+ rq = SIMD_pow(r1, powerq);
+ }
+
+ if (!ONETYPE) {
+ sigma = SIMD_gather(&(p2f[0].sigma), ijtype);
+ c1 = SIMD_gather(&(p2f2[0].c1), ijtype);
+ c2 = SIMD_gather(&(p2f2[0].c2), ijtype);
+ c3 = SIMD_gather(&(p2f2[0].c3), ijtype);
+ c4 = SIMD_gather(&(p2f2[0].c4), ijtype);
+ }
+
+ const SIMD_flt_t rainvsq = rainv1 * rainv1 * r1;
+ const SIMD_flt_t expsrainv = SIMD_exp(sigma * rainv1);
+ const SIMD_flt_t fpair = (c1 * rp - c2 * rq + (c3 * rp - c4 * rq) *
+ rainvsq) * expsrainv * rinvsq1;
+
+ const SIMD_flt_t fjx = delx * fpair;
+ const SIMD_flt_t fjy = dely * fpair;
+ const SIMD_flt_t fjz = delz * fpair;
+
+ const SIMD_mask hmask = jj < ejnumhalf;
+ SIMD_accumulate3(hmask, fjx, fjy, fjz, fxtmp, fytmp, fztmp,
+ fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
+ fztmp2, fjxtmp2, fjytmp2, fjztmp2);
+
+ if (EFLAG) {
+ if (!ONETYPE) {
+ c5 = SIMD_gather(&(p2e[0].c5), ijtype);
+ c6 = SIMD_gather(&(p2e[0].c6), ijtype);
+ }
+ SIMD_flt_t evdwl;
+ evdwl = (c5 * rp - c6 * rq) * expsrainv;
+ SIMD_acc_energy3(hmask, evdwl, eatom, sevdwl, fwtmp, fjtmp,
+ fwtmp2, fjtmp2);
+ }
}
- /*---------------------------------------------*/
- SIMD_int ijkoff;
- if (!ONETYPE) {
- sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), ijtype);
- ijkoff = ijtype * ntypes;
- }
+ /*---------------------------------------------*/
+ SIMD_int ijkoff;
+ if (!ONETYPE) {
+ sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), ijtype);
+ ijkoff = ijtype * ntypes;
+ }
const SIMD_flt_t gsrainv1 = sigma_gamma * rainv1;
const SIMD_flt_t gsrainvsq1 = gsrainv1 * rainv1 / r1;
const SIMD_flt_t expgsrainv1 = SIMD_exp(gsrainv1);
- const SIMD_mask jmask = jj < ejnum;
+ const SIMD_mask jmask = jj < ejnum;
for (int kk = jj+1; kk < ejnum_max; kk++) {
- SIMD_int iktype, ijktype;
- const int kcoffset = kk * swidth;
- if (!ONETYPE) {
- iktype = SIMD_load(tjtype + kcoffset);
- ijktype = ijkoff + (iktype << 2);
- iktype = (iktype + itype_offset) << 2;
- cut = SIMD_gather(&(p2[0].cut), iktype);
- sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), iktype);
- costheta = SIMD_gather(&(p3[0].costheta), ijktype);
- lambda_epsilon = SIMD_gather(&(p3[0].lambda_epsilon), ijktype);
- lambda_epsilon2 = SIMD_gather(&(p3[0].lambda_epsilon2), ijktype);
- }
- const SIMD_flt_t delr2x = SIMD_load(tdelx + kcoffset);
- const SIMD_flt_t delr2y = SIMD_load(tdely + kcoffset);
- const SIMD_flt_t delr2z = SIMD_load(tdelz + kcoffset);
- const SIMD_flt_t rsq2 = SIMD_load(trsq + kcoffset);
-
- const SIMD_flt_t rinvsq2 = SIMD_rcp(rsq2);
- const SIMD_flt_t r2 = SIMD_invsqrt(rinvsq2);
- const SIMD_flt_t rainv2 = SIMD_rcp(r2 - cut);
- const SIMD_flt_t gsrainv2 = sigma_gamma * rainv2;
- const SIMD_flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
- const SIMD_flt_t expgsrainv2 = SIMD_exp(gsrainv2);
- const SIMD_flt_t rinv12 = SIMD_rcp(r1 * r2);
- const SIMD_flt_t cs = (delx * delr2x + dely * delr2y +
+ SIMD_int iktype, ijktype;
+ const int kcoffset = kk * swidth;
+ if (!ONETYPE) {
+ iktype = SIMD_load(tjtype + kcoffset);
+ ijktype = ijkoff + (iktype << 2);
+ iktype = (iktype + itype_offset) << 2;
+ cut = SIMD_gather(&(p2[0].cut), iktype);
+ sigma_gamma = SIMD_gather(&(p2[0].sigma_gamma), iktype);
+ costheta = SIMD_gather(&(p3[0].costheta), ijktype);
+ lambda_epsilon = SIMD_gather(&(p3[0].lambda_epsilon), ijktype);
+ lambda_epsilon2 = SIMD_gather(&(p3[0].lambda_epsilon2), ijktype);
+ }
+ const SIMD_flt_t delr2x = SIMD_load(tdelx + kcoffset);
+ const SIMD_flt_t delr2y = SIMD_load(tdely + kcoffset);
+ const SIMD_flt_t delr2z = SIMD_load(tdelz + kcoffset);
+ const SIMD_flt_t rsq2 = SIMD_load(trsq + kcoffset);
+
+ const SIMD_flt_t rinvsq2 = SIMD_rcp(rsq2);
+ const SIMD_flt_t r2 = SIMD_invsqrt(rinvsq2);
+ const SIMD_flt_t rainv2 = SIMD_rcp(r2 - cut);
+ const SIMD_flt_t gsrainv2 = sigma_gamma * rainv2;
+ const SIMD_flt_t gsrainvsq2 = gsrainv2 * rainv2 / r2;
+ const SIMD_flt_t expgsrainv2 = SIMD_exp(gsrainv2);
+ const SIMD_flt_t rinv12 = SIMD_rcp(r1 * r2);
+ const SIMD_flt_t cs = (delx * delr2x + dely * delr2y +
delz * delr2z) * rinv12;
- const SIMD_flt_t delcs = cs - costheta;
- const SIMD_flt_t delcssq = delcs*delcs;
-
- const SIMD_flt_t facexp = expgsrainv1*expgsrainv2;
- const SIMD_flt_t facrad = lambda_epsilon * facexp * delcssq;
- const SIMD_flt_t frad1 = facrad * gsrainvsq1;
- const SIMD_flt_t frad2 = facrad * gsrainvsq2;
- const SIMD_flt_t facang = lambda_epsilon2 * facexp * delcs;
- const SIMD_flt_t facang12 = rinv12 * facang;
- const SIMD_flt_t csfacang = cs * facang;
-
- const SIMD_flt_t csfac1 = rinvsq1 * csfacang;
- const SIMD_flt_t fjx = delx * (frad1 + csfac1)-delr2x*facang12;
- const SIMD_flt_t fjy = dely * (frad1 + csfac1)-delr2y*facang12;
- const SIMD_flt_t fjz = delz * (frad1 + csfac1)-delr2z*facang12;
-
- const SIMD_flt_t csfac2 = rinvsq2 * csfacang;
- SIMD_flt_t fkx = delx * facang12 - delr2x * (frad2 + csfac2);
- SIMD_flt_t fky = dely * facang12 - delr2y * (frad2 + csfac2);
- SIMD_flt_t fkz = delz * facang12 - delr2z * (frad2 + csfac2);
-
- const SIMD_mask kmask = SIMD_lt(jmask, kk, ejnum);
-
- SIMD_acc_cache3(kmask, fjx, fjy, fjz, fkx, fky, fkz, fxtmp, fytmp,
- fztmp, fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
- fztmp2, fjxtmp2, fjytmp2, fjztmp2,
- tf + kcoffset * 3, swidth);
-
- if (EVFLAG) {
- if (EFLAG) {
- SIMD_int k;
- if (eatom) {
- k = SIMD_load(tj + kcoffset);
- k = k << 4;
- }
- SIMD_acc_three(kmask, facrad, eatom, sevdwl, fwtmp, fjtmp,
- fwtmp2, fjtmp2, k, dforce);
- }
- SIMD_ev_tally_nbor3v(kmask, vflag, fjx, fjy, fjz, fkx, fky, fkz,
- delx, dely, delz, delr2x, delr2y, delr2z,
- sv0, sv1, sv2, sv3, sv4, sv5);
- }
-
- } // for kk
- if (is_same<flt_t,acc_t>::value == 1)
- SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp);
- else
- SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp,
- fjxtmp2, fjytmp2, fjztmp2);
-
- if (EFLAG) {
- if (eatom) {
- SIMD_int j = SIMD_load(tj + coffset);
- j = j << 4;
- SIMD_jeng_update(jmask, dforce + 3, j, fjtmp);
- if (is_same<flt_t,acc_t>::value == 0)
- SIMD_jeng_update_hi(jmask, dforce + 3, j, fjtmp2);
- }
- }
+ const SIMD_flt_t delcs = cs - costheta;
+ const SIMD_flt_t delcssq = delcs*delcs;
+
+ const SIMD_flt_t facexp = expgsrainv1*expgsrainv2;
+ const SIMD_flt_t facrad = lambda_epsilon * facexp * delcssq;
+ const SIMD_flt_t frad1 = facrad * gsrainvsq1;
+ const SIMD_flt_t frad2 = facrad * gsrainvsq2;
+ const SIMD_flt_t facang = lambda_epsilon2 * facexp * delcs;
+ const SIMD_flt_t facang12 = rinv12 * facang;
+ const SIMD_flt_t csfacang = cs * facang;
+
+ const SIMD_flt_t csfac1 = rinvsq1 * csfacang;
+ const SIMD_flt_t fjx = delx * (frad1 + csfac1)-delr2x*facang12;
+ const SIMD_flt_t fjy = dely * (frad1 + csfac1)-delr2y*facang12;
+ const SIMD_flt_t fjz = delz * (frad1 + csfac1)-delr2z*facang12;
+
+ const SIMD_flt_t csfac2 = rinvsq2 * csfacang;
+ SIMD_flt_t fkx = delx * facang12 - delr2x * (frad2 + csfac2);
+ SIMD_flt_t fky = dely * facang12 - delr2y * (frad2 + csfac2);
+ SIMD_flt_t fkz = delz * facang12 - delr2z * (frad2 + csfac2);
+
+ const SIMD_mask kmask = SIMD_lt(jmask, kk, ejnum);
+
+ SIMD_acc_cache3(kmask, fjx, fjy, fjz, fkx, fky, fkz, fxtmp, fytmp,
+ fztmp, fjxtmp, fjytmp, fjztmp, fxtmp2, fytmp2,
+ fztmp2, fjxtmp2, fjytmp2, fjztmp2,
+ tf + kcoffset * 3, swidth);
+
+ if (EFLAG) {
+ SIMD_int k;
+ if (eatom) {
+ k = SIMD_load(tj + kcoffset);
+ k = k << 4;
+ }
+ SIMD_acc_three(kmask, facrad, eatom, sevdwl, fwtmp, fjtmp,
+ fwtmp2, fjtmp2, k, dforce);
+ }
+ } // for kk
+ if (is_same<flt_t,acc_t>::value == 1)
+ SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp);
+ else
+ SIMD_cache3(tf + coffset * 3, swidth, fjxtmp, fjytmp, fjztmp,
+ fjxtmp2, fjytmp2, fjztmp2);
+
+ if (EFLAG) {
+ if (eatom) {
+ SIMD_int j = SIMD_load(tj + coffset);
+ j = j << 4;
+ SIMD_jeng_update(jmask, dforce + 3, j, fjtmp);
+ if (is_same<flt_t,acc_t>::value == 0)
+ SIMD_jeng_update_hi(jmask, dforce + 3, j, fjtmp2);
+ }
+ }
} // for jj first loop
for (int jj = 0; jj < ejnum_max; jj++) {
- const int coffset = jj * swidth;
- const SIMD_mask jmask = jj < ejnum;
+ const int coffset = jj * swidth;
+ const SIMD_mask jmask = jj < ejnum;
const SIMD_int j = SIMD_load(tj + coffset);
- const SIMD_int joffset = j << 4;
-
- SIMD_acc_t fjxtmp, fjytmp, fjztmp, fjxtmp2, fjytmp2, fjztmp2;
- int foffset = swidth;
- if (is_same<flt_t,acc_t>::value == 0) foffset = foffset >> 1;
- acc_t *p = tf + coffset * 3;
- fjxtmp = SIMD_load(p);
- if (is_same<flt_t,acc_t>::value == 0) {
- p = p + foffset;
- fjxtmp2 = SIMD_load(p);
- }
- p = p + foffset;
- fjytmp = SIMD_load(p);
- if (is_same<flt_t,acc_t>::value == 0) {
- p = p + foffset;
- fjytmp2 = SIMD_load(p);
- }
- p = p + foffset;
- fjztmp = SIMD_load(p);
- if (is_same<flt_t,acc_t>::value == 0) {
- p = p + foffset;
- fjztmp2 = SIMD_load(p);
- }
-
- SIMD_conflict_pi_reduce3(jmask, joffset, fjxtmp, fjytmp, fjztmp);
- SIMD_jforce_update(jmask, dforce, joffset, fjxtmp, fjytmp,
- fjztmp);
+ const SIMD_int joffset = j << 4;
+
+ SIMD_acc_t fjxtmp, fjytmp, fjztmp, fjxtmp2, fjytmp2, fjztmp2;
+ int foffset = swidth;
+ if (is_same<flt_t,acc_t>::value == 0) foffset = foffset >> 1;
+ acc_t *p = tf + coffset * 3;
+ fjxtmp = SIMD_load(p);
+ if (is_same<flt_t,acc_t>::value == 0) {
+ p = p + foffset;
+ fjxtmp2 = SIMD_load(p);
+ }
+ p = p + foffset;
+ fjytmp = SIMD_load(p);
+ if (is_same<flt_t,acc_t>::value == 0) {
+ p = p + foffset;
+ fjytmp2 = SIMD_load(p);
+ }
+ p = p + foffset;
+ fjztmp = SIMD_load(p);
+ if (is_same<flt_t,acc_t>::value == 0) {
+ p = p + foffset;
+ fjztmp2 = SIMD_load(p);
+ }
+
+ SIMD_conflict_pi_reduce3(jmask, joffset, fjxtmp, fjytmp, fjztmp);
+ SIMD_jforce_update(jmask, dforce, joffset, fjxtmp, fjytmp,
+ fjztmp);
if (is_same<flt_t,acc_t>::value == 0) {
- SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
- SIMD_mask jmask2 = jmask >> 8;
- SIMD_conflict_pi_reduce3(jmask2, joffset2, fjxtmp2, fjytmp2,
- fjztmp2);
- SIMD_jforce_update(jmask2, dforce, joffset2, fjxtmp2, fjytmp2,
- fjztmp2);
- }
- } // for jj second loop
-
- SIMD_iforce_update(imask, &(f[i].x), goffset, fxtmp, fytmp, fztmp,
- EVFLAG, eatom, fwtmp);
- if (is_same<flt_t,acc_t>::value == 0) {
- imask = imask >> 8;
- SIMD_iforce_update(imask, &(f[i+8].x), goffset, fxtmp2, fytmp2,
- fztmp2, EVFLAG, eatom, fwtmp2);
- }
- if (EVFLAG) {
- if (EFLAG) oevdwl += SIMD_sum(sevdwl);
- if (vflag == 1) {
- ov0 += SIMD_sum(sv0);
- ov1 += SIMD_sum(sv1);
- ov2 += SIMD_sum(sv2);
- ov3 += SIMD_sum(sv3);
- ov4 += SIMD_sum(sv4);
- ov5 += SIMD_sum(sv5);
- }
- }
- ilist = ilist + swidth;
+ SIMD_int joffset2 = _mm512_shuffle_i32x4(joffset, joffset, 238);
+ SIMD_mask jmask2 = jmask >> 8;
+ SIMD_conflict_pi_reduce3(jmask2, joffset2, fjxtmp2, fjytmp2,
+ fjztmp2);
+ SIMD_jforce_update(jmask2, dforce, joffset2, fjxtmp2, fjytmp2,
+ fjztmp2);
+ }
+ } // for jj second loop
+
+ SIMD_iforce_update(imask, &(f[i].x), goffset, fxtmp, fytmp, fztmp,
+ EFLAG, eatom, fwtmp);
+ if (is_same<flt_t,acc_t>::value == 0) {
+ imask = imask >> 8;
+ SIMD_iforce_update(imask, &(f[i+8].x), goffset, fxtmp2, fytmp2,
+ fztmp2, EFLAG, eatom, fwtmp2);
+ }
+ if (EFLAG) oevdwl += SIMD_sum(sevdwl);
+ ilist = ilist + iip;
} // for ii
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(1, EVFLAG, EFLAG, vflag, eatom, nall, nlocal,
- minlocal, nthreads, f_start, f_stride, x,
- offload);
- }
+ IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride,
+ x, offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
} // end omp
-
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = (acc_t)0.0;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
- }
+
+ IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ ev_global[0] = oevdwl;
+ ev_global[1] = (acc_t)0.0;
+ }
+ if (vflag) {
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*timer_compute = MIC_Wtime() - *timer_compute;
@@ -1143,7 +1063,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -1199,7 +1119,7 @@ void PairSWIntel::init_style()
#if defined(__INTEL_COMPILER)
if (__INTEL_COMPILER_BUILD_DATE < 20141023)
error->all(FLERR, "Intel compiler versions before "
- "15 Update 1 not supported for sw/intel");
+ "15 Update 1 not supported for sw/intel");
#endif
}
@@ -1212,6 +1132,7 @@ void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
#ifdef LMP_USE_AVXCD
fix->nbor_pack_width(SIMD_type<flt_t>::width());
#endif
+ fix->three_body_neighbor(1);
int off_ccache = 0;
#ifdef _LMP_INTEL_OFFLOAD
@@ -1247,7 +1168,7 @@ void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
}
}
}
-
+
_onetype = 0;
if (atom->ntypes == 1) _onetype = 1;
@@ -1257,55 +1178,55 @@ void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
for (int jj = 0; jj < tp1; jj++) {
int j = map[jj];
if (i < 0 || j < 0 || ii == 0 || jj == 0) {
- fc.p2[ii][jj].cutsq = 0;
- fc.p2[ii][jj].cut = 0;
- fc.p2[ii][jj].sigma_gamma = 0;
- fc.p2f[ii][jj].cut = 0;
- fc.p2f[ii][jj].powerp = 0;
- fc.p2f[ii][jj].powerq = 0;
- fc.p2f[ii][jj].sigma = 0;
- fc.p2f2[ii][jj].c1 = 0;
- fc.p2f2[ii][jj].c2 = 0;
- fc.p2f2[ii][jj].c3 = 0;
- fc.p2f2[ii][jj].c4 = 0;
- fc.p2e[ii][jj].c5 = 0;
- fc.p2e[ii][jj].c6 = 0;
+ fc.p2[ii][jj].cutsq = 0;
+ fc.p2[ii][jj].cut = 0;
+ fc.p2[ii][jj].sigma_gamma = 0;
+ fc.p2f[ii][jj].cut = 0;
+ fc.p2f[ii][jj].powerp = 0;
+ fc.p2f[ii][jj].powerq = 0;
+ fc.p2f[ii][jj].sigma = 0;
+ fc.p2f2[ii][jj].c1 = 0;
+ fc.p2f2[ii][jj].c2 = 0;
+ fc.p2f2[ii][jj].c3 = 0;
+ fc.p2f2[ii][jj].c4 = 0;
+ fc.p2e[ii][jj].c5 = 0;
+ fc.p2e[ii][jj].c6 = 0;
} else {
- int ijparam = elem2param[i][j][j];
- fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
- fc.p2[ii][jj].cut = params[ijparam].cut;
- fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
- fc.p2f[ii][jj].cut = params[ijparam].cut;
- fc.p2f[ii][jj].powerp = -params[ijparam].powerp;
- fc.p2f[ii][jj].powerq = -params[ijparam].powerq;
- fc.p2f[ii][jj].sigma = params[ijparam].sigma;
- fc.p2f2[ii][jj].c1 = params[ijparam].c1;
- fc.p2f2[ii][jj].c2 = params[ijparam].c2;
- fc.p2f2[ii][jj].c3 = params[ijparam].c3;
- fc.p2f2[ii][jj].c4 = params[ijparam].c4;
- fc.p2e[ii][jj].c5 = params[ijparam].c5;
- fc.p2e[ii][jj].c6 = params[ijparam].c6;
-
- double cutcut = params[ijparam].cut * params[ijparam].cut;
- if (params[ijparam].cutsq >= cutcut)
- fc.p2[ii][jj].cutsq *= 0.98;
-
- if (params[ijparam].powerp != 4.0 || params[ijparam].powerq != 0.0)
- _spq = 0;
+ int ijparam = elem2param[i][j][j];
+ fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
+ fc.p2[ii][jj].cut = params[ijparam].cut;
+ fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
+ fc.p2f[ii][jj].cut = params[ijparam].cut;
+ fc.p2f[ii][jj].powerp = -params[ijparam].powerp;
+ fc.p2f[ii][jj].powerq = -params[ijparam].powerq;
+ fc.p2f[ii][jj].sigma = params[ijparam].sigma;
+ fc.p2f2[ii][jj].c1 = params[ijparam].c1;
+ fc.p2f2[ii][jj].c2 = params[ijparam].c2;
+ fc.p2f2[ii][jj].c3 = params[ijparam].c3;
+ fc.p2f2[ii][jj].c4 = params[ijparam].c4;
+ fc.p2e[ii][jj].c5 = params[ijparam].c5;
+ fc.p2e[ii][jj].c6 = params[ijparam].c6;
+
+ double cutcut = params[ijparam].cut * params[ijparam].cut;
+ if (params[ijparam].cutsq >= cutcut)
+ fc.p2[ii][jj].cutsq *= 0.98;
+
+ if (params[ijparam].powerp != 4.0 || params[ijparam].powerq != 0.0)
+ _spq = 0;
}
for (int kk = 0; kk < tp1; kk++) {
int k = map[kk];
- if (i < 0 || j < 0 || k < 0 || ii == 0 || jj == 0 || kk == 0) {
- fc.p3[ii][jj][kk].costheta = 0;
- fc.p3[ii][jj][kk].lambda_epsilon = 0;
- fc.p3[ii][jj][kk].lambda_epsilon2 = 0;
- } else {
- int ijkparam = elem2param[i][j][k];
- fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
- fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
- fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
- }
+ if (i < 0 || j < 0 || k < 0 || ii == 0 || jj == 0 || kk == 0) {
+ fc.p3[ii][jj][kk].costheta = 0;
+ fc.p3[ii][jj][kk].lambda_epsilon = 0;
+ fc.p3[ii][jj][kk].lambda_epsilon2 = 0;
+ } else {
+ int ijkparam = elem2param[i][j][k];
+ fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
+ fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
+ fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
+ }
}
}
}
@@ -1326,10 +1247,10 @@ void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
flt_t * ocutneighsq = cutneighsq[0];
int tp1sq = tp1 * tp1;
int tp1cu = tp1sq * tp1;
- if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
+ if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
op3 != NULL && ocutneighsq != NULL) {
#pragma offload_transfer target(mic:_cop) \
- in(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(0) free_if(0)) \
+ in(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(0) free_if(0)) \
in(op3: length(tp1cu) alloc_if(0) free_if(0)) \
in(ocutneighsq: length(tp1sq))
}
@@ -1351,8 +1272,8 @@ void PairSWIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
fc_packed3 *op3 = p3[0][0];
#ifdef _LMP_INTEL_OFFLOAD
- if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
- op3 != NULL && _cop >= 0) {
+ if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
+ op3 != NULL && _cop >= 0) {
#pragma offload_transfer target(mic:_cop) \
nocopy(op2, op2f, op2f2, op2e, op3: alloc_if(0) free_if(1))
}
@@ -1380,8 +1301,8 @@ void PairSWIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
fc_packed3 *op3 = p3[0][0];
int tp1sq = ntypes * ntypes;
int tp1cu = tp1sq * ntypes;
- if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
- op3 != NULL && cop >= 0) {
+ if (op2 != NULL && op2f != NULL && op2f2 != NULL && op2e != NULL &&
+ op3 != NULL && cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(1) free_if(0)) \
nocopy(op3: length(tp1cu) alloc_if(1) free_if(0))
diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h
index 8723803a358ad5089efe2a1a7b7cdb2bbe7b747a..ffcf9a6fb6b69cbfe9747d4b19752a546006ed7d 100644
--- a/src/USER-INTEL/pair_sw_intel.h
+++ b/src/USER-INTEL/pair_sw_intel.h
@@ -46,10 +46,10 @@ class PairSWIntel : public PairSW {
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
- template <int SPQ,int ONETYPE,int EVFLAG,int EFLAG,class flt_t,class acc_t>
+ template <int SPQ, int ONETYPE, int EFLAG, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers, const ForceConst<flt_t> &fc,
- const int astart, const int aend, const int pad_width);
+ const int astart, const int aend, const int pad_width);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp
index 88354ec4d089cb8966aab47c7913660736fe29e2..9e0a888638b828c03a64648fe9dd0a7f3180387d 100644
--- a/src/USER-INTEL/pair_tersoff_intel.cpp
+++ b/src/USER-INTEL/pair_tersoff_intel.cpp
@@ -47,7 +47,7 @@ void PairTersoffIntel::init_style()
{
if (comm->me == 0) {
error->warning(FLERR, "Tersoff/intel currently requires intel compiler. "
- "Using MANYBODY version.");
+ "Using MANYBODY version.");
}
PairTersoff::init_style();
}
@@ -87,7 +87,7 @@ PairTersoffIntel::PairTersoffIntel(LAMMPS *lmp) : PairTersoff(lmp)
void PairTersoffIntel::compute(int eflag, int vflag)
{
if (fix->precision()==FixIntel::PREC_MODE_MIXED) {
- compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
+ compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
force_const_single);
} else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE) {
compute<double,double>(eflag, vflag, fix->get_double_buffers(),
@@ -104,8 +104,8 @@ void PairTersoffIntel::compute(int eflag, int vflag)
// do we need to calculate energy/virial
template <class flt_t, class acc_t>
void PairTersoffIntel::compute(int eflag, int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
@@ -119,32 +119,30 @@ void PairTersoffIntel::compute(int eflag, int vflag,
if (ago != 0 && fix->separate_buffers() == 0) {
fix->start_watch(TIME_PACK);
+ int packthreads;
+ if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
- IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
- nthreads, sizeof(ATOM_T));
+ IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+ packthreads, sizeof(ATOM_T));
buffers->thr_pack(ifrom,ito,ago);
}
fix->stop_watch(TIME_PACK);
}
-
- if (evflag || vflag_fdotr) {
- int ovflag = 0;
- if (vflag_fdotr) ovflag = 2;
- else if (vflag) ovflag = 1;
- if (eflag) {
- eval<1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,1,1>(0, ovflag, buffers, fc, host_start, inum);
- } else {
- eval<1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
- eval<1,0,1>(0, ovflag, buffers, fc, host_start, inum);
- }
+
+ int ovflag = 0;
+ if (vflag_fdotr) ovflag = 2;
+ else if (vflag) ovflag = 1;
+ if (eflag) {
+ eval<1>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<1>(0, ovflag, buffers, fc, host_start, inum);
} else {
- eval<0,0,1>(1, 0, buffers, fc, 0, offload_end);
- eval<0,0,1>(0, 0, buffers, fc, host_start, inum);
+ eval<0>(1, ovflag, buffers, fc, 0, offload_end);
+ eval<0>(0, ovflag, buffers, fc, host_start, inum);
}
}
@@ -172,14 +170,14 @@ struct IntelKernelTersoff : public lmp_intel::vector_routines<flt_t, acc_t, mic>
// what's done in here is that they are inlined and vectorized
// attractive() also provides an option to compute zeta as well
static fvec zeta_vector(
- const c_inner_t * param,
- ivec xjw, bvec mask,
- fvec vrij, fvec rsq2,
- fvec vdijx, fvec vdijy, fvec vdijz,
+ const c_inner_t * param,
+ ivec xjw, bvec mask,
+ fvec vrij, fvec rsq2,
+ fvec vdijx, fvec vdijy, fvec vdijz,
fvec dikx, fvec diky, fvec dikz
);
static void force_zeta_vector(
- const c_outer_t * param,
+ const c_outer_t * param,
ivec xjw,
bvec mask,
fvec vrijsq, fvec vzeta_ij,
@@ -202,49 +200,47 @@ struct IntelKernelTersoff : public lmp_intel::vector_routines<flt_t, acc_t, mic>
);
// perform the actual computation
- template<bool EVFLAG, bool EFLAG>
+ template<bool EFLAG>
static void kernel(
- int iito, int iifrom, int eatom, int vflag,
+ int iito, int iifrom, int eatom, int vflag,
const int * _noalias const numneigh,
const int * _noalias const numneighhalf,
- const int * _noalias const cnumneigh,
- const int * _noalias const firstneigh, int ntypes,
+ const int * _noalias const cnumneigh,
+ const int * _noalias const firstneigh, int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
- const c_inner_t * _noalias const c_inner,
- const c_outer_t * _noalias const c_outer,
+ const c_inner_t * _noalias const c_inner,
+ const c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
- acc_t *evdwl, acc_t *ov0, acc_t * ov1, acc_t *ov2, acc_t* ov3, acc_t *ov4, acc_t *ov5
+ acc_t *evdwl
);
// perform one step of calculation, pass in i-j pairs of atoms (is, js)
- template<int EVFLAG, int EFLAG>
+ template<int EFLAG>
static void kernel_step(
- int eatom, int vflag,
+ int eatom, int vflag,
const int * _noalias const numneigh,
- const int * _noalias const cnumneigh,
- const int * _noalias const firstneigh,
+ const int * _noalias const cnumneigh,
+ const int * _noalias const firstneigh,
int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
- const c_inner_t * _noalias const c_inner,
- const c_outer_t * _noalias const c_outer,
+ const c_inner_t * _noalias const c_inner,
+ const c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
- avec *vsevdwl, avec *vsv0, avec * vsv1, avec *vsv2, avec* vsv3, avec *vsv4, avec *vsv5,
- int compress_idx, iarr is, iarr js, bvec vmask_repulsive
+ avec *vsevdwl, int compress_idx, iarr is, iarr js, bvec vmask_repulsive
);
// perform one step of calculation, as opposed to the previous method now
// with fixed i and a number of js
- template<int EVFLAG, int EFLAG>
+ template<int EFLAG>
static void kernel_step_const_i(
- int eatom, int vflag,
- const int * _noalias const numneigh, const int * _noalias const cnumneigh,
- const int * _noalias const firstneigh, int ntypes,
+ int eatom, int vflag,
+ const int * _noalias const numneigh, const int * _noalias const cnumneigh,
+ const int * _noalias const firstneigh, int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
- const c_inner_t * _noalias const c_inner,
- const c_outer_t * _noalias const c_outer,
+ const c_inner_t * _noalias const c_inner,
+ const c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
- avec *vsevdwl, avec *vsv0, avec *vsv1, avec *vsv2, avec *vsv3, avec *vsv4, avec *vsv5,
- int compress_idx, int i, iarr js, bvec vmask_repulsive
+ avec *vsevdwl, int compress_idx, int i, iarr js, bvec vmask_repulsive
);
};
@@ -257,11 +253,11 @@ struct IntelKernelTersoff : public lmp_intel::vector_routines<flt_t, acc_t, mic>
// Dispatch to correct kernel instatiation and perform all the work neccesary
// for offloading. In this routine we enter the Phi.
// This method is nearly identical to what happens in the other /intel styles
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+template <int EFLAG, class flt_t, class acc_t>
void PairTersoffIntel::eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> *buffers,
- const ForceConst<flt_t> &fc,
- const int astart, const int aend)
+ IntelBuffers<flt_t,acc_t> *buffers,
+ const ForceConst<flt_t> &fc,
+ const int astart, const int aend)
{
const int inum = aend - astart;
if (inum == 0) return;
@@ -292,9 +288,9 @@ void PairTersoffIntel::eval(const int offload, const int vflag,
// Determine how much data to transfer
int x_size, q_size, f_stride, ev_size, separate_flag;
- IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
- buffers, offload, fix, separate_flag,
- x_size, q_size, ev_size, f_stride);
+ IP_PRE_get_transfern(ago, 1, EFLAG, vflag,
+ buffers, offload, fix, separate_flag,
+ x_size, q_size, ev_size, f_stride);
int tc;
FORCE_T * _noalias f_start;
@@ -330,20 +326,16 @@ void PairTersoffIntel::eval(const int offload, const int vflag,
#endif
#endif
- IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
- f_stride, x, 0);
+ IP_PRE_repack_for_offload(1, separate_flag, nlocal, nall,
+ f_stride, x, 0);
acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
- if (EVFLAG) {
- oevdwl = oecoul = (acc_t)0;
- if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- }
+ if (EFLAG) oevdwl = oecoul = (acc_t)0;
+ if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
// loop over neighbors of my atoms
#if defined(_OPENMP)
- #pragma omp parallel default(none) \
- shared(f_start,f_stride,nlocal,nall,minlocal) \
- reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+ #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int iifrom, iito, tid;
@@ -355,61 +347,45 @@ void PairTersoffIntel::eval(const int offload, const int vflag,
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
{
- acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
- sevdwl = sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = 0.;
+ acc_t sevdwl;
+ sevdwl = 0.;
#define ARGS iito, iifrom, eatom, vflag, numneigh, numneighhalf, cnumneigh, \
- firstneigh, ntypes, x, c_inner, c_outer, f, &sevdwl, &sv0, &sv1, &sv2, &sv3, &sv4, &sv5
+ firstneigh, ntypes, x, c_inner, c_outer, f, &sevdwl
// Pick the variable i algorithm under specific conditions
// do use scalar algorithm with very short vectors
int VL = lmp_intel::vector_routines<flt_t,acc_t,lmp_intel::mode>::VL;
- bool pack_i = VL >= 8 &&
+ bool pack_i = VL >= 8 &&
lmp_intel::vector_traits<lmp_intel::mode>::support_integer_and_gather_ops;
bool use_scalar = VL < 4;
if (use_scalar) {
- IntelKernelTersoff<flt_t,acc_t,lmp_intel::NONE,false>::kernel<EVFLAG,EFLAG>(ARGS);
+ IntelKernelTersoff<flt_t,acc_t,lmp_intel::NONE,false>::kernel<EFLAG>(ARGS);
} else if (pack_i) {
- IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,true >::kernel<EVFLAG,EFLAG>(ARGS);
+ IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,true >::kernel<EFLAG>(ARGS);
} else {
- IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,false>::kernel<EVFLAG,EFLAG>(ARGS);
- }
- if (EVFLAG) {
- if (EFLAG) oevdwl += sevdwl;
- if (vflag == 1) {
- ov0 += sv0;
- ov1 += sv1;
- ov2 += sv2;
- ov3 += sv3;
- ov4 += sv4;
- ov5 += sv5;
- }
+ IntelKernelTersoff<flt_t,acc_t,lmp_intel::mode,false>::kernel<EFLAG>(ARGS);
}
+ if (EFLAG) oevdwl += sevdwl;
}
- #ifndef _LMP_INTEL_OFFLOAD
- if (vflag == 2)
- #endif
- {
- #if defined(_OPENMP)
- #pragma omp barrier
- #endif
- IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
- nlocal, minlocal, nthreads, f_start, f_stride,
- x, offload);
- }
+ IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start,
+ f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+ ov4, ov5);
} // end of omp parallel region
- if (EVFLAG) {
- if (EFLAG) {
- ev_global[0] = oevdwl;
- ev_global[1] = 0.0;
- }
- if (vflag) {
- ev_global[2] = ov0;
- ev_global[3] = ov1;
- ev_global[4] = ov2;
- ev_global[5] = ov3;
- ev_global[6] = ov4;
- ev_global[7] = ov5;
- }
+
+ IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+ ov0, ov1, ov2, ov3, ov4, ov5);
+
+ if (EFLAG) {
+ ev_global[0] = oevdwl;
+ ev_global[1] = 0.0;
+ }
+ if (vflag) {
+ ev_global[2] = ov0;
+ ev_global[3] = ov1;
+ ev_global[4] = ov2;
+ ev_global[5] = ov3;
+ ev_global[6] = ov4;
+ ev_global[7] = ov5;
}
#ifdef _LMP_INTEL_OFFLOAD
@@ -424,7 +400,7 @@ void PairTersoffIntel::eval(const int offload, const int vflag,
else
fix->stop_watch(TIME_HOST_PAIR);
- if (EVFLAG)
+ if (EFLAG || vflag)
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
else
fix->add_result_array(f_start, 0, offload);
@@ -455,8 +431,9 @@ void PairTersoffIntel::init_style()
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
-
+
fix->pair_init_check();
+ fix->three_body_neighbor(1);
#ifdef _LMP_INTEL_OFFLOAD
_cop = fix->coprocessor_number();
#endif
@@ -504,25 +481,25 @@ void PairTersoffIntel::pack_force_const(ForceConst<flt_t> &fc,
for (int k = 1; k < tp1; k++) {
Param * param = ¶ms[elem2param[map[i]][map[j]][map[k]]];
fc.c_cutoff_inner[i][k][j].cutsq = static_cast<flt_t>(param->cutsq);
- fc.c_inner_loop[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
+ fc.c_inner_loop[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
fc.c_inner_loop[i][j][k].bigr = static_cast<flt_t>(param->bigr);
fc.c_inner_loop[i][j][k].bigd = static_cast<flt_t>(param->bigd);
fc.c_inner_loop[i][j][k].c2 = static_cast<flt_t>(param->c * param->c);
fc.c_inner_loop[i][j][k].d2 = static_cast<flt_t>(param->d * param->d);
fc.c_inner_loop[i][j][k].h = static_cast<flt_t>(param->h);
fc.c_inner_loop[i][j][k].gamma = static_cast<flt_t>(param->gamma);
- fc.c_inner_loop[i][j][k].powermint = static_cast<flt_t>(param->powermint);
+ fc.c_inner_loop[i][j][k].powermint = static_cast<flt_t>(param->powermint);
fc.c_inner[i][j][k].cutsq = static_cast<flt_t>(param->cutsq);
- fc.c_inner[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
+ fc.c_inner[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
fc.c_inner[i][j][k].bigr = static_cast<flt_t>(param->bigr);
fc.c_inner[i][j][k].bigd = static_cast<flt_t>(param->bigd);
fc.c_inner[i][j][k].c2 = static_cast<flt_t>(param->c * param->c);
fc.c_inner[i][j][k].d2 = static_cast<flt_t>(param->d * param->d);
fc.c_inner[i][j][k].h = static_cast<flt_t>(param->h);
fc.c_inner[i][j][k].gamma = static_cast<flt_t>(param->gamma);
- fc.c_inner[i][j][k].powermint = static_cast<flt_t>(param->powermint);
-
+ fc.c_inner[i][j][k].powermint = static_cast<flt_t>(param->powermint);
+
}
Param * param = ¶ms[elem2param[map[i]][map[j]][map[j]]];
fc.c_cutoff_outer[i][j].cutsq = static_cast<flt_t>(param->cutsq);
@@ -538,7 +515,7 @@ void PairTersoffIntel::pack_force_const(ForceConst<flt_t> &fc,
fc.c_second_loop[i][j].c2 = static_cast<flt_t>(param->c2);
fc.c_second_loop[i][j].c3 = static_cast<flt_t>(param->c3);
fc.c_second_loop[i][j].c4 = static_cast<flt_t>(param->c4);
-
+
fc.c_outer[i][j].cutsq = static_cast<flt_t>(param->cutsq);
fc.c_outer[i][j].bigr = static_cast<flt_t>(param->bigr);
fc.c_outer[i][j].bigd = static_cast<flt_t>(param->bigd);
@@ -586,8 +563,8 @@ void PairTersoffIntel::pack_force_const(ForceConst<flt_t> &fc,
// As in any other /intel pair style
template <class flt_t>
void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
- Memory *memory,
- const int cop) {
+ Memory *memory,
+ const int cop) {
if ( (ntypes != _ntypes) ) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@@ -598,12 +575,12 @@ void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
c_cutoff_t * oc_cutoff_outer = c_cutoff_outer[0];
c_inner_t * oc_inner = c_inner[0][0];
c_outer_t * oc_outer = c_outer[0];
- if (c_first_loop != NULL && c_second_loop != NULL &&
+ if (c_first_loop != NULL && c_second_loop != NULL &&
c_inner_loop != NULL && _cop >= 0) {
#pragma offload_transfer target(mic:cop) \
- nocopy(oc_first_loop, oc_second_loop, oc_inner_loop: alloc_if(0) free_if(1)) \
- nocopy(oc_cutoff_outer, oc_cutoff_inner: alloc_if(0) free_if(1)) \
+ nocopy(oc_first_loop, oc_second_loop, oc_inner_loop: alloc_if(0) free_if(1)) \
+ nocopy(oc_cutoff_outer, oc_cutoff_inner: alloc_if(0) free_if(1)) \
nocopy(oc_inner, oc_outer: alloc_if(0) free_if(0))
}
#endif
@@ -637,7 +614,7 @@ void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
int tp1sq = ntypes * ntypes;
int tp1cb = ntypes * ntypes * ntypes;
int tp1cb_pad = ntypes * ntypes * ntypes_pad;
- if (oc_first_loop != NULL && oc_second_loop != NULL &&
+ if (oc_first_loop != NULL && oc_second_loop != NULL &&
oc_inner_loop != NULL && cop >= 0) {
#pragma offload_transfer target(mic:cop) \
nocopy(oc_first_loop: length(tp1sq) alloc_if(1) free_if(0)) \
@@ -663,23 +640,17 @@ void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
static const int N_CACHE = 8;
template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
-template<int EVFLAG, int EFLAG>
+template<int EFLAG>
void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
- int eatom, int vflag,
- const int * _noalias const numneigh, const int * _noalias const cnumneigh,
- const int * _noalias const firstneigh, int ntypes,
+ int eatom, int vflag,
+ const int * _noalias const numneigh, const int * _noalias const cnumneigh,
+ const int * _noalias const firstneigh, int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
- const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner,
- const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer,
+ const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner,
+ const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
- avec *vsevdwl,
- avec *vsv0,
- avec *vsv1,
- avec *vsv2,
- avec* vsv3,
- avec *vsv4,
- avec *vsv5,
- int compress_idx,
+ avec *vsevdwl,
+ int compress_idx,
iarr is,
iarr js,
bvec vmask_repulsive
@@ -691,7 +662,7 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
ivec v_i0(0);
ivec v_i_ntypes(ntypes);
ivec v_i_NEIGHMASK(NEIGHMASK);
-
+
farr fx, fy, fz, fw;
int cache_idx = 0;
fvec vfkx_cache[N_CACHE];
@@ -701,7 +672,7 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
bvec vmask_cache[N_CACHE];
ivec vkks_final_cache;
bvec vmask_final_cache;
- iarr ts;
+ iarr ts;
// compute all the stuff we know from i and j
// TDO: We could extract this from the driver routine
ivec vis = v::int_mullo(v_i4floats, v::int_load_vl(is));
@@ -767,7 +738,7 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
&vfix,&vfiy,&vfiz,
&vfjx,&vfjy,&vfjz,
&vfkx,&vfky,&vfkz,
- &vzeta_contrib);
+ &vzeta_contrib);
vfxtmp = v::mask_add(vfxtmp, veff_mask, vfxtmp, vfix);
vfytmp = v::mask_add(vfytmp, veff_mask, vfytmp, vfiy);
vfztmp = v::mask_add(vfztmp, veff_mask, vfztmp, vfiz);
@@ -778,9 +749,9 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
vfkx_cache[cache_idx] = vfkx;
vfky_cache[cache_idx] = vfky;
vfkz_cache[cache_idx] = vfkz;
- vks_cache[cache_idx] = vks;
- vmask_cache[cache_idx] = veff_mask;
- cache_idx += 1;
+ vks_cache[cache_idx] = vks;
+ vmask_cache[cache_idx] = veff_mask;
+ cache_idx += 1;
vzeta = v::mask_add(vzeta, veff_mask, vzeta, vzeta_contrib);
vkks = vkks + v_i1;
@@ -828,22 +799,12 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
vfjxtmp = vfjxtmp * vprefactor - vdx_ij * vfpair;
vfjytmp = vfjytmp * vprefactor - vdy_ij * vfpair;
vfjztmp = vfjztmp * vprefactor - vdz_ij * vfpair;
-
- if (EVFLAG) {
- if (EFLAG) {
- *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
- if (eatom) {
- v::store(fw, (v_0_5 * vevdwl));
- }
+
+ if (EFLAG) {
+ *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
+ if (eatom) {
+ v::store(fw, (v_0_5 * vevdwl));
}
- if (vflag == 1) {
- *vsv0 = v::acc_mask_add(*vsv0, vmask, *vsv0, vdx_ij * vdx_ij * vfpair);
- *vsv1 = v::acc_mask_add(*vsv1, vmask, *vsv1, vdy_ij * vdy_ij * vfpair);
- *vsv2 = v::acc_mask_add(*vsv2, vmask, *vsv2, vdz_ij * vdz_ij * vfpair);
- *vsv3 = v::acc_mask_add(*vsv3, vmask, *vsv3, vdx_ij * vdy_ij * vfpair);
- *vsv4 = v::acc_mask_add(*vsv4, vmask, *vsv4, vdx_ij * vdz_ij * vfpair);
- *vsv5 = v::acc_mask_add(*vsv5, vmask, *vsv5, vdy_ij * vdz_ij * vfpair);
- }
}
{
while (cache_idx-- > 0) {
@@ -872,7 +833,7 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
fvec vx_k, vy_k, vz_k, vcutsq;
while (! v::mask_testz(vactive_mask)) {
bvec vnew_mask = vactive_mask & ~ veff_old_mask;
- vks = v::int_mullo(v_i4floats, v_i_NEIGHMASK &
+ vks = v::int_mullo(v_i4floats, v_i_NEIGHMASK &
v::int_gather<4>(vks, vactive_mask, vkks + vcnumneigh_i, firstneigh));
v::gather_x(vks, vnew_mask, x, &vx_k, &vy_k, &vz_k, &vw_k);
fvec vdx_ik = vx_k - vx_i;
@@ -894,7 +855,7 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
&vfix,&vfiy,&vfiz,
&vfjx,&vfjy,&vfjz,
&vfkx,&vfky,&vfkz,
- 0);
+ 0);
vfxtmp = v::mask_add(vfxtmp, veff_mask, vfxtmp, vfix);
vfytmp = v::mask_add(vfytmp, veff_mask, vfytmp, vfiy);
vfztmp = v::mask_add(vfztmp, veff_mask, vfztmp, vfiz);
@@ -933,7 +894,7 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
f[t_].x += fx[t];
f[t_].y += fy[t];
f[t_].z += fz[t];
- if (EVFLAG && EFLAG && eatom) {
+ if (EFLAG && eatom) {
f[t_].w += fw[t];
}
}
@@ -945,7 +906,7 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
f[t_].x += fx[t];
f[t_].y += fy[t];
f[t_].z += fz[t];
- if (EVFLAG && EFLAG && eatom) {
+ if (EFLAG && eatom) {
f[t_].w += fw[t];
}
}
@@ -954,23 +915,17 @@ void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::kernel_step(
// Specialized kernel step for fixed i, means that we don't have to use the
// convoluted iteration scheme above, as the loop variables are uniform.
template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
-template<int EVFLAG, int EFLAG>
+template<int EFLAG>
void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
- int eatom, int vflag,
- const int * _noalias const numneigh, const int * _noalias const cnumneigh,
- const int * _noalias const firstneigh, int ntypes,
+ int eatom, int vflag,
+ const int * _noalias const numneigh, const int * _noalias const cnumneigh,
+ const int * _noalias const firstneigh, int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
- const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner,
- const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer,
+ const typename PairTersoffIntel::ForceConst<flt_t>::c_inner_t * _noalias const c_inner,
+ const typename PairTersoffIntel::ForceConst<flt_t>::c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
- avec *vsevdwl,
- avec *vsv0,
- avec *vsv1,
- avec *vsv2,
- avec* vsv3,
- avec *vsv4,
- avec *vsv5,
- int compress_idx,
+ avec *vsevdwl,
+ int compress_idx,
int i,
iarr js,
bvec vmask_repulsive
@@ -996,7 +951,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
int kk_final_cache;
aarr fx, fy, fz, fw;
- iarr ts;
+ iarr ts;
bvec vmask = v::mask_enable_lower(compress_idx);
fvec vx_i(x[i].x), vy_i(x[i].y), vz_i(x[i].z);
@@ -1042,7 +997,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
fvec vfix, vfiy, vfiz;
fvec vfjx, vfjy, vfjz;
fvec vfkx, vfky, vfkz;
-
+
attractive_vector<true>(&c_inner[ntypes * ntypes * w_i + w_k],vc_idx_j_ntypes,veff_mask,fvec(1.),
vrij,vrsq,vdx_ij,vdy_ij,vdz_ij,vdx_ik,vdy_ik,vdz_ik,
&vfix,&vfiy,&vfiz,
@@ -1055,7 +1010,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
vfjxtmp = v::acc_mask_add(vfjxtmp, veff_mask, vfjxtmp, vfjx);
vfjytmp = v::acc_mask_add(vfjytmp, veff_mask, vfjytmp, vfjy);
vfjztmp = v::acc_mask_add(vfjztmp, veff_mask, vfjztmp, vfjz);
-
+
vfkx_cache[cache_idx] = v::mask_add(v::zero(), veff_mask, vfkx, v::zero());
vfky_cache[cache_idx] = v::mask_add(v::zero(), veff_mask, vfky, v::zero());
vfkz_cache[cache_idx] = v::mask_add(v::zero(), veff_mask, vfkz, v::zero());
@@ -1082,7 +1037,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
bvec vsame_mask = v::int_cmpneq(vjs, ivec(static_cast<int>(4 * sizeof(typename v::fscal) * k)));
bvec veff_mask = vcutoff_mask & vsame_mask & vmask;
if (! v::mask_testz(veff_mask)) {
- fvec vzeta_contrib = zeta_vector(&c_inner[ntypes * ntypes * w_i + w_k], vc_idx_j_ntypes, veff_mask, vrij, vrsq,
+ fvec vzeta_contrib = zeta_vector(&c_inner[ntypes * ntypes * w_i + w_k], vc_idx_j_ntypes, veff_mask, vrij, vrsq,
vdx_ij,vdy_ij,vdz_ij,vdx_ik,vdy_ik,vdz_ik);
vzeta = v::acc_mask_add(vzeta, veff_mask, vzeta, vzeta_contrib);
}
@@ -1096,23 +1051,13 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
vfjxtmp = vfjxtmp * vaprefactor - avec(vdx_ij * vfpair);
vfjytmp = vfjytmp * vaprefactor - avec(vdy_ij * vfpair);
vfjztmp = vfjztmp * vaprefactor - avec(vdz_ij * vfpair);
-
- if (EVFLAG) {
- if (EFLAG) {
- *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
- if (eatom) {
- vfwtmp = v_0_5 * vevdwl;
- v::store(fw, vfwtmp);
- }
+
+ if (EFLAG) {
+ *vsevdwl = v::acc_mask_add(*vsevdwl, vmask, *vsevdwl, vevdwl);
+ if (eatom) {
+ vfwtmp = v_0_5 * vevdwl;
+ v::store(fw, vfwtmp);
}
- if (vflag == 1) {
- *vsv0 = v::acc_mask_add(*vsv0, vmask, *vsv0, vdx_ij * vdx_ij * vfpair);
- *vsv1 = v::acc_mask_add(*vsv1, vmask, *vsv1, vdy_ij * vdy_ij * vfpair);
- *vsv2 = v::acc_mask_add(*vsv2, vmask, *vsv2, vdz_ij * vdz_ij * vfpair);
- *vsv3 = v::acc_mask_add(*vsv3, vmask, *vsv3, vdx_ij * vdy_ij * vfpair);
- *vsv4 = v::acc_mask_add(*vsv4, vmask, *vsv4, vdx_ij * vdz_ij * vfpair);
- *vsv5 = v::acc_mask_add(*vsv5, vmask, *vsv5, vdy_ij * vdz_ij * vfpair);
- }
}
while (cache_idx-- > 0) {
fvec vfkx = vprefactor * vfkx_cache[cache_idx];
@@ -1148,7 +1093,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
&vfix,&vfiy,&vfiz,
&vfjx,&vfjy,&vfjz,
&vfkx,&vfky,&vfkz,
- 0);
+ 0);
vfxtmp = v::acc_mask_add(vfxtmp, veff_mask, vfxtmp, vfix);
vfytmp = v::acc_mask_add(vfytmp, veff_mask, vfytmp, vfiy);
vfztmp = v::acc_mask_add(vfztmp, veff_mask, vfztmp, vfiz);
@@ -1169,38 +1114,36 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel_step_const_i(
f[t_].x += fx[t];
f[t_].y += fy[t];
f[t_].z += fz[t];
- if (EVFLAG && EFLAG && eatom) {
+ if (EFLAG && eatom) {
f[t_].w += fw[t];
}
}
f[i].x += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfxtmp, v::zero()));
f[i].y += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfytmp, v::zero()));
f[i].z += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfztmp, v::zero()));
- if (EVFLAG && EFLAG && eatom) {
+ if (EFLAG && eatom) {
f[i].z += v::acc_reduce_add(v::acc_mask_add(v::acc_zero(), vmask, vfwtmp, v::zero()));
}
}
template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
-template<bool EVFLAG, bool EFLAG>
+template<bool EFLAG>
void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
- int iito, int iifrom, int eatom, int vflag,
- const int * _noalias const numneigh,
- const int * _noalias const numneighhalf,
- const int * _noalias const cnumneigh,
- const int * _noalias const firstneigh, int ntypes,
+ int iito, int iifrom, int eatom, int vflag,
+ const int * _noalias const numneigh,
+ const int * _noalias const numneighhalf,
+ const int * _noalias const cnumneigh,
+ const int * _noalias const firstneigh, int ntypes,
typename IntelBuffers<flt_t,acc_t>::atom_t * _noalias const x,
- const c_inner_t * _noalias const c_inner,
- const c_outer_t * _noalias const c_outer,
+ const c_inner_t * _noalias const c_inner,
+ const c_outer_t * _noalias const c_outer,
typename IntelBuffers<flt_t,acc_t>::vec3_acc_t * _noalias const f,
- acc_t *evdwl, acc_t *ov0, acc_t * ov1, acc_t *ov2, acc_t* ov3, acc_t *ov4, acc_t *ov5
+ acc_t *evdwl
) {
int compress_idx = 0;
int ii, jj;
iarr is, js;
avec vsevdwl = v::acc_zero();
- avec vsv0 = v::acc_zero(), vsv1 = v::acc_zero(), vsv2 = v::acc_zero();
- avec vsv3 = v::acc_zero(), vsv4 = v::acc_zero(), vsv5 = v::acc_zero();
ivec v_i4floats(static_cast<int>(sizeof(typename v::fscal) * 4));
ivec vj, v_NEIGHMASK(NEIGHMASK);
bvec vmask_repulsive(0);
@@ -1237,11 +1180,11 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
if (pack_i) {
if (compress_idx == v::VL) {
vmask_repulsive = v::int_cmpneq(v::int_load_vl(repulsive_flag), ivec(0));
- kernel_step<EVFLAG,EFLAG>(
- eatom, vflag,
+ kernel_step<EFLAG>(
+ eatom, vflag,
numneigh, cnumneigh, firstneigh, ntypes,
x, c_inner, c_outer, f,
- &vsevdwl, &vsv0, &vsv1, &vsv2, &vsv3, &vsv4, &vsv5, compress_idx,
+ &vsevdwl, compress_idx,
is, js, vmask_repulsive
);
compress_idx = 0;
@@ -1250,11 +1193,11 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
} else {
if (compress_idx == v::VL || (compress_idx > 0 && jj == jnum-1)) {
vmask_repulsive = v::int_cmpneq(v::int_load_vl(repulsive_flag), ivec(0));
- kernel_step_const_i<EVFLAG,EFLAG>(
- eatom, vflag,
+ kernel_step_const_i<EFLAG>(
+ eatom, vflag,
numneigh, cnumneigh, firstneigh, ntypes,
x, c_inner, c_outer, f,
- &vsevdwl, &vsv0, &vsv1, &vsv2, &vsv3, &vsv4, &vsv5, compress_idx,
+ &vsevdwl, compress_idx,
i, js, vmask_repulsive
);
compress_idx = 0;
@@ -1265,36 +1208,26 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::kernel(
}
if (compress_idx > 0) {
vmask_repulsive = v::int_cmpneq(v::int_load_vl(repulsive_flag), ivec(0));
- IntelKernelTersoff::kernel_step<EVFLAG,EFLAG>(
- eatom, vflag,
+ IntelKernelTersoff::kernel_step<EFLAG>(
+ eatom, vflag,
numneigh, cnumneigh, firstneigh, ntypes,
x, c_inner, c_outer, f,
- &vsevdwl, &vsv0, &vsv1, &vsv2, &vsv3, &vsv4, &vsv5, compress_idx,
+ &vsevdwl, compress_idx,
is, js, vmask_repulsive
);
}
- if (EVFLAG) {
- if (EFLAG) {
- *evdwl += v::acc_reduce_add(vsevdwl);
- }
- if (vflag == 1) {
- *ov0 += v::acc_reduce_add(vsv0);
- *ov1 += v::acc_reduce_add(vsv1);
- *ov2 += v::acc_reduce_add(vsv2);
- *ov3 += v::acc_reduce_add(vsv3);
- *ov4 += v::acc_reduce_add(vsv4);
- *ov5 += v::acc_reduce_add(vsv5);
- }
+ if (EFLAG) {
+ *evdwl += v::acc_reduce_add(vsevdwl);
}
}
template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
IntelKernelTersoff<flt_t,acc_t,mic,pack_i>::fvec IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::zeta_vector(
- const c_inner_t * param,
- ivec xjw, bvec mask,
- fvec vrij, fvec rsq2,
- fvec vdijx, fvec vdijy, fvec vdijz,
+ const c_inner_t * param,
+ ivec xjw, bvec mask,
+ fvec vrij, fvec rsq2,
+ fvec vdijx, fvec vdijy, fvec vdijz,
fvec dikx, fvec diky, fvec dikz
) {
fvec v_1_0(1.0);
@@ -1317,7 +1250,7 @@ IntelKernelTersoff<flt_t,acc_t,mic,pack_i>::fvec IntelKernelTersoff<flt_t, acc_t
// Its kind of important to check the mask.
// Some simulations never/rarely invoke this branch.
if (! v::mask_testz(vmask_need_sine)) {
- vfc = v::blend(vmask_need_sine, vfc,
+ vfc = v::blend(vmask_need_sine, vfc,
v_0_5 * (v_1_0 - sin(fvec(MY_PI2) * (vrik - vpbigr) * v::recip(vpbigd))));
}
return vgijk * vex_delr * vfc;
@@ -1325,7 +1258,7 @@ IntelKernelTersoff<flt_t,acc_t,mic,pack_i>::fvec IntelKernelTersoff<flt_t, acc_t
template<class flt_t, class acc_t, lmp_intel::CalculationMode mic, bool pack_i>
void IntelKernelTersoff<flt_t, acc_t, mic, pack_i>::force_zeta_vector(
- const c_outer_t * param,
+ const c_outer_t * param,
ivec xjw,
bvec mask,
fvec vrij, fvec vzeta_ij,
@@ -1469,9 +1402,9 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::attractive_vector(
vfc_d = v::blend(vmask_need_sine, vfc_d, fvec(-0.5) * vtmp * vfccos);
}
- fvec vzeta_d_fc = vfc_d * vgijk * vex_delr;
- fvec vzeta_d_gijk = vfc * vgijk_d * vex_delr;
- fvec vzeta_d_ex_delr = vfc * vgijk * vex_delr_d;
+ fvec vzeta_d_fc = vfc_d * vgijk * vex_delr;
+ fvec vzeta_d_gijk = vfc * vgijk_d * vex_delr;
+ fvec vzeta_d_ex_delr = vfc * vgijk * vex_delr_d;
if (ZETA) *zeta = vfc * vgijk * vex_delr;
fvec vminus_costheta = - vcostheta;
@@ -1484,7 +1417,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::attractive_vector(
fvec vdcosdrix = -(vdcosdrjx + vdcosdrkx);
fvec vdcosdriy = -(vdcosdrjy + vdcosdrky);
fvec vdcosdriz = -(vdcosdrjz + vdcosdrkz);
-
+
*fix = vprefactor * (vzeta_d_gijk * vdcosdrix + vzeta_d_ex_delr * (rik_hatx - vrij_hatx) - vzeta_d_fc * rik_hatx);
*fiy = vprefactor * (vzeta_d_gijk * vdcosdriy + vzeta_d_ex_delr * (rik_haty - vrij_haty) - vzeta_d_fc * rik_haty);
*fiz = vprefactor * (vzeta_d_gijk * vdcosdriz + vzeta_d_ex_delr * (rik_hatz - vrij_hatz) - vzeta_d_fc * rik_hatz);
diff --git a/src/USER-INTEL/pair_tersoff_intel.h b/src/USER-INTEL/pair_tersoff_intel.h
index c9604f2797a77f7523d2472c7f00c514cb760eb7..6da478c10faa59786daeba33b4261d2cb2dc8591 100644
--- a/src/USER-INTEL/pair_tersoff_intel.h
+++ b/src/USER-INTEL/pair_tersoff_intel.h
@@ -75,14 +75,14 @@ class PairTersoffIntel : public PairTersoff {
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
-
+
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
- template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
+ template <int EFLAG, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
- IntelBuffers<flt_t,acc_t> * buffers,
- const ForceConst<flt_t> &fc, const int astart, const int aend);
+ IntelBuffers<flt_t,acc_t> * buffers,
+ const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..ec5f5150c2546c1fbdc1bfb74096c27d9e0321e5
--- /dev/null
+++ b/src/USER-INTEL/pppm_disp_intel.cpp
@@ -0,0 +1,3034 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: William McDoniel (RWTH Aachen University)
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <stdlib.h>
+#include <math.h>
+#include "pppm_disp_intel.h"
+#include "atom.h"
+#include "error.h"
+#include "fft3d_wrap.h"
+#include "gridcomm.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "suffix.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define MAXORDER 7
+#define OFFSET 16384
+#define SMALL 0.00001
+#define LARGE 10000.0
+#define EPS_HOC 1.0e-7
+
+enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};
+enum{REVERSE_RHO, REVERSE_RHO_G, REVERSE_RHO_A, REVERSE_RHO_NONE};
+enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
+ FORWARD_IK_G, FORWARD_AD_G, FORWARD_IK_PERATOM_G, FORWARD_AD_PERATOM_G,
+ FORWARD_IK_A, FORWARD_AD_A, FORWARD_IK_PERATOM_A, FORWARD_AD_PERATOM_A,
+ FORWARD_IK_NONE, FORWARD_AD_NONE, FORWARD_IK_PERATOM_NONE,
+ FORWARD_AD_PERATOM_NONE};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF 1.0f
+#else
+#define ZEROF 0.0
+#define ONEF 1.0
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PPPMDispIntel::PPPMDispIntel(LAMMPS *lmp, int narg, char **arg) :
+ PPPMDisp(lmp, narg, arg)
+{
+ suffix_flag |= Suffix::INTEL;
+
+ order = 7;
+ order_6 = 7; //sets default stencil sizes to 7
+
+ perthread_density = NULL;
+ particle_ekx = particle_eky = particle_ekz = NULL;
+ particle_ekx0 = particle_eky0 = particle_ekz0 = NULL;
+ particle_ekx1 = particle_eky1 = particle_ekz1 = NULL;
+ particle_ekx2 = particle_eky2 = particle_ekz2 = NULL;
+ particle_ekx3 = particle_eky3 = particle_ekz3 = NULL;
+ particle_ekx4 = particle_eky4 = particle_ekz4 = NULL;
+ particle_ekx5 = particle_eky5 = particle_ekz5 = NULL;
+ particle_ekx6 = particle_eky6 = particle_ekz6 = NULL;
+
+ rho_lookup = drho_lookup = NULL;
+ rho6_lookup = drho6_lookup = NULL;
+ rho_points = 0;
+
+ _use_table = _use_packing = _use_lrt = 0;
+}
+
+PPPMDispIntel::~PPPMDispIntel()
+{
+ memory->destroy(perthread_density);
+ memory->destroy(particle_ekx);
+ memory->destroy(particle_eky);
+ memory->destroy(particle_ekz);
+
+ memory->destroy(rho_lookup);
+ memory->destroy(drho_lookup);
+ memory->destroy(rho6_lookup);
+ memory->destroy(drho6_lookup);
+}
+
+
+
+/* ----------------------------------------------------------------------
+ called once before run
+------------------------------------------------------------------------- */
+
+
+void PPPMDispIntel::init()
+{
+
+ PPPMDisp::init();
+ int ifix = modify->find_fix("package_intel");
+ if (ifix < 0)
+ error->all(FLERR,
+ "The 'package intel' command is required for /intel styles");
+ fix = static_cast<FixIntel *>(modify->fix[ifix]);
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ _use_base = 0;
+ if (fix->offload_balance() != 0.0) {
+ _use_base = 1;
+ return;
+ }
+ #endif
+
+ fix->kspace_init_check();
+
+ _use_lrt = fix->lrt();
+ if (_use_lrt)
+ error->all(FLERR,
+ "LRT mode is currently not supported for pppm/disp/intel");
+
+
+ // For vectorization, we need some padding in the end
+ // The first thread computes on the global density
+ if ((comm->nthreads > 1) && !_use_lrt) {
+ memory->destroy(perthread_density);
+ memory->create(perthread_density, comm->nthreads-1,
+ ngrid + INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmdispintel:perthread_density");
+ }
+
+ _use_table = fix->pppm_table();
+ if (_use_table) {
+ rho_points = 5000;
+ memory->destroy(rho_lookup);
+ memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmdispintel:rho_lookup");
+ memory->destroy(rho6_lookup);
+ memory->create(rho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmdispintel:rho6_lookup");
+
+ if(differentiation_flag == 1) {
+ memory->destroy(drho_lookup);
+ memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmdispintel:drho_lookup");
+ memory->destroy(drho6_lookup);
+ memory->create(drho6_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmdispintel:drho6_lookup");
+ }
+ precompute_rho();
+ }
+ if (order > INTEL_P3M_MAXORDER)
+ error->all(FLERR,"PPPM order greater than supported by USER-INTEL\n");
+}
+
+/* ----------------------------------------------------------------------
+ compute the PPPMDispIntel long-range force, energy, virial
+------------------------------------------------------------------------- */
+
+void PPPMDispIntel::compute(int eflag, int vflag)
+{
+ #ifdef _LMP_INTEL_OFFLOAD
+ if (_use_base) {
+ PPPMDisp::compute(eflag, vflag);
+ return;
+ }
+ #endif
+ int i;
+ // convert atoms from box to lamda coords
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = evflag_atom = eflag_global = vflag_global =
+ eflag_atom = vflag_atom = 0;
+
+ if (evflag_atom && !peratom_allocate_flag) {
+ allocate_peratom();
+ if (function[0]) {
+ cg_peratom->ghost_notify();
+ cg_peratom->setup();
+ }
+ if (function[1] + function[2] + function[3]) {
+ cg_peratom_6->ghost_notify();
+ cg_peratom_6->setup();
+ }
+ peratom_allocate_flag = 1;
+ }
+ if (triclinic == 0) boxlo = domain->boxlo;
+ else {
+ boxlo = domain->boxlo_lamda;
+ domain->x2lamda(atom->nlocal);
+ }
+ // extend size of per-atom arrays if necessary
+
+ if (atom->nmax > nmax) {
+
+ if (function[0]) memory->destroy(part2grid);
+ if (function[1] + function[2] + function[3]) memory->destroy(part2grid_6);
+ if (differentiation_flag == 1) {
+ memory->destroy(particle_ekx);
+ memory->destroy(particle_eky);
+ memory->destroy(particle_ekz);
+ if (function[2] == 1){
+ memory->destroy(particle_ekx0);
+ memory->destroy(particle_eky0);
+ memory->destroy(particle_ekz0);
+ memory->destroy(particle_ekx1);
+ memory->destroy(particle_eky1);
+ memory->destroy(particle_ekz1);
+ memory->destroy(particle_ekx2);
+ memory->destroy(particle_eky2);
+ memory->destroy(particle_ekz2);
+ memory->destroy(particle_ekx3);
+ memory->destroy(particle_eky3);
+ memory->destroy(particle_ekz3);
+ memory->destroy(particle_ekx4);
+ memory->destroy(particle_eky4);
+ memory->destroy(particle_ekz4);
+ memory->destroy(particle_ekx5);
+ memory->destroy(particle_eky5);
+ memory->destroy(particle_ekz5);
+ memory->destroy(particle_ekx6);
+ memory->destroy(particle_eky6);
+ memory->destroy(particle_ekz6);
+ }
+
+ }
+ nmax = atom->nmax;
+ if (function[0]) memory->create(part2grid,nmax,3,"pppm/disp:part2grid");
+ if (function[1] + function[2] + function[3])
+ memory->create(part2grid_6,nmax,3,"pppm/disp:part2grid_6");
+ if (differentiation_flag == 1) {
+ memory->create(particle_ekx, nmax, "pppmdispintel:pekx");
+ memory->create(particle_eky, nmax, "pppmdispintel:peky");
+ memory->create(particle_ekz, nmax, "pppmdispintel:pekz");
+ if (function[2] == 1){
+ memory->create(particle_ekx0, nmax, "pppmdispintel:pekx0");
+ memory->create(particle_eky0, nmax, "pppmdispintel:peky0");
+ memory->create(particle_ekz0, nmax, "pppmdispintel:pekz0");
+ memory->create(particle_ekx1, nmax, "pppmdispintel:pekx1");
+ memory->create(particle_eky1, nmax, "pppmdispintel:peky1");
+ memory->create(particle_ekz1, nmax, "pppmdispintel:pekz1");
+ memory->create(particle_ekx2, nmax, "pppmdispintel:pekx2");
+ memory->create(particle_eky2, nmax, "pppmdispintel:peky2");
+ memory->create(particle_ekz2, nmax, "pppmdispintel:pekz2");
+ memory->create(particle_ekx3, nmax, "pppmdispintel:pekx3");
+ memory->create(particle_eky3, nmax, "pppmdispintel:peky3");
+ memory->create(particle_ekz3, nmax, "pppmdispintel:pekz3");
+ memory->create(particle_ekx4, nmax, "pppmdispintel:pekx4");
+ memory->create(particle_eky4, nmax, "pppmdispintel:peky4");
+ memory->create(particle_ekz4, nmax, "pppmdispintel:pekz4");
+ memory->create(particle_ekx5, nmax, "pppmdispintel:pekx5");
+ memory->create(particle_eky5, nmax, "pppmdispintel:peky5");
+ memory->create(particle_ekz5, nmax, "pppmdispintel:pekz5");
+ memory->create(particle_ekx6, nmax, "pppmdispintel:pekx6");
+ memory->create(particle_eky6, nmax, "pppmdispintel:peky6");
+ memory->create(particle_ekz6, nmax, "pppmdispintel:pekz6");
+ }
+ }
+ }
+ energy = 0.0;
+ energy_1 = 0.0;
+ energy_6 = 0.0;
+ if (vflag) for (i = 0; i < 6; i++) virial_6[i] = virial_1[i] = 0.0;
+
+ // find grid points for all my particles
+ // distribute partcles' charges/dispersion coefficients on the grid
+ // communication between processors and remapping two fft
+ // Solution of poissons equation in k-space and backtransformation
+ // communication between processors
+ // calculation of forces
+
+ if (function[0]) {
+
+ //perform calculations for coulomb interactions only
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ particle_map<float,double>(delxinv, delyinv, delzinv, shift, part2grid,
+ nupper, nlower, nxlo_out, nylo_out, nzlo_out,
+ nxhi_out, nyhi_out, nzhi_out,
+ fix->get_mixed_buffers());
+ make_rho_c<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ particle_map<double,double>(delxinv, delyinv, delzinv, shift, part2grid,
+ nupper, nlower, nxlo_out, nylo_out,
+ nzlo_out, nxhi_out, nyhi_out, nzhi_out,
+ fix->get_double_buffers());
+ make_rho_c<double,double>(fix->get_double_buffers());
+ } else {
+ particle_map<float,float>(delxinv, delyinv, delzinv, shift, part2grid,
+ nupper, nlower, nxlo_out, nylo_out, nzlo_out,
+ nxhi_out, nyhi_out, nzhi_out,
+ fix->get_single_buffers());
+ make_rho_c<float,float>(fix->get_single_buffers());
+ }
+
+ cg->reverse_comm(this,REVERSE_RHO);
+
+ brick2fft(nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in,
+ density_brick, density_fft, work1,remap);
+
+ if (differentiation_flag == 1) {
+ poisson_ad(work1, work2, density_fft, fft1, fft2,
+ nx_pppm, ny_pppm, nz_pppm, nfft,
+ nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft,
+ nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in,
+ energy_1, greensfn, virial_1, vg,vg2, u_brick, v0_brick,
+ v1_brick, v2_brick, v3_brick, v4_brick, v5_brick);
+
+ cg->forward_comm(this,FORWARD_AD);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_c_ad<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_c_ad<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_c_ad<float,float>(fix->get_single_buffers());
+ }
+
+ if (vflag_atom) cg_peratom->forward_comm(this, FORWARD_AD_PERATOM);
+
+ } else {
+ poisson_ik(work1, work2, density_fft, fft1, fft2,
+ nx_pppm, ny_pppm, nz_pppm, nfft,
+ nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft,
+ nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in,
+ energy_1, greensfn, fkx, fky, fkz,fkx2, fky2, fkz2,
+ vdx_brick, vdy_brick, vdz_brick, virial_1, vg,vg2,
+ u_brick, v0_brick, v1_brick, v2_brick, v3_brick, v4_brick,
+ v5_brick);
+
+ cg->forward_comm(this, FORWARD_IK);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_c_ik<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_c_ik<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_c_ik<float,float>(fix->get_single_buffers());
+ }
+
+ if (evflag_atom) cg_peratom->forward_comm(this, FORWARD_IK_PERATOM);
+ }
+ if (evflag_atom) fieldforce_c_peratom();
+ }
+
+ if (function[1]) {
+ //perfrom calculations for geometric mixing
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ particle_map<float,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_mixed_buffers());
+ make_rho_g<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ particle_map<double,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_double_buffers());
+ make_rho_g<double,double>(fix->get_double_buffers());
+ } else {
+ particle_map<float,float>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_single_buffers());
+ make_rho_g<float,float>(fix->get_single_buffers());
+ }
+
+
+ cg_6->reverse_comm(this, REVERSE_RHO_G);
+
+ brick2fft(nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6, nzhi_in_6,
+ density_brick_g, density_fft_g, work1_6,remap_6);
+
+ if (differentiation_flag == 1) {
+
+ poisson_ad(work1_6, work2_6, density_fft_g, fft1_6, fft2_6,
+ nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6,
+ nxlo_fft_6, nylo_fft_6, nzlo_fft_6, nxhi_fft_6,
+ nyhi_fft_6, nzhi_fft_6, nxlo_in_6, nylo_in_6, nzlo_in_6,
+ nxhi_in_6, nyhi_in_6, nzhi_in_6, energy_6, greensfn_6,
+ virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g, v1_brick_g,
+ v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g);
+
+ cg_6->forward_comm(this,FORWARD_AD_G);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_g_ad<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_g_ad<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_g_ad<float,float>(fix->get_single_buffers());
+ }
+
+ if (vflag_atom) cg_peratom_6->forward_comm(this,FORWARD_AD_PERATOM_G);
+
+ } else {
+ poisson_ik(work1_6, work2_6, density_fft_g, fft1_6, fft2_6,
+ nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6, nxlo_fft_6,
+ nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6,
+ nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6,
+ nzhi_in_6, energy_6, greensfn_6, fkx_6, fky_6, fkz_6,
+ fkx2_6, fky2_6, fkz2_6, vdx_brick_g, vdy_brick_g,
+ vdz_brick_g, virial_6, vg_6, vg2_6, u_brick_g, v0_brick_g,
+ v1_brick_g, v2_brick_g, v3_brick_g, v4_brick_g, v5_brick_g);
+
+ cg_6->forward_comm(this,FORWARD_IK_G);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_g_ik<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_g_ik<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_g_ik<float,float>(fix->get_single_buffers());
+ }
+
+
+ if (evflag_atom) cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_G);
+ }
+ if (evflag_atom) fieldforce_g_peratom();
+ }
+
+ if (function[2]) {
+ //perform calculations for arithmetic mixing
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ particle_map<float,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6,
+ nxlo_out_6, nylo_out_6, nzlo_out_6,
+ nxhi_out_6, nyhi_out_6, nzhi_out_6,
+ fix->get_mixed_buffers());
+ make_rho_a<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ particle_map<double,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_double_buffers());
+ make_rho_a<double,double>(fix->get_double_buffers());
+ } else {
+ particle_map<float,float>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_single_buffers());
+ make_rho_a<float,float>(fix->get_single_buffers());
+ }
+
+ cg_6->reverse_comm(this, REVERSE_RHO_A);
+
+ brick2fft_a();
+
+ if ( differentiation_flag == 1) {
+
+ poisson_ad(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6,
+ nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6, nxlo_fft_6,
+ nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6,
+ nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6,
+ nzhi_in_6, energy_6, greensfn_6, virial_6, vg_6, vg2_6,
+ u_brick_a3, v0_brick_a3, v1_brick_a3, v2_brick_a3,
+ v3_brick_a3, v4_brick_a3, v5_brick_a3);
+ poisson_2s_ad(density_fft_a0, density_fft_a6, u_brick_a0, v0_brick_a0,
+ v1_brick_a0, v2_brick_a0, v3_brick_a0, v4_brick_a0,
+ v5_brick_a0, u_brick_a6, v0_brick_a6, v1_brick_a6,
+ v2_brick_a6, v3_brick_a6, v4_brick_a6, v5_brick_a6);
+ poisson_2s_ad(density_fft_a1, density_fft_a5, u_brick_a1, v0_brick_a1,
+ v1_brick_a1, v2_brick_a1, v3_brick_a1, v4_brick_a1,
+ v5_brick_a1, u_brick_a5, v0_brick_a5, v1_brick_a5,
+ v2_brick_a5, v3_brick_a5, v4_brick_a5, v5_brick_a5);
+ poisson_2s_ad(density_fft_a2, density_fft_a4, u_brick_a2, v0_brick_a2,
+ v1_brick_a2, v2_brick_a2, v3_brick_a2, v4_brick_a2,
+ v5_brick_a2, u_brick_a4, v0_brick_a4, v1_brick_a4,
+ v2_brick_a4, v3_brick_a4, v4_brick_a4, v5_brick_a4);
+
+ cg_6->forward_comm(this, FORWARD_AD_A);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_a_ad<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_a_ad<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_a_ad<float,float>(fix->get_single_buffers());
+ }
+
+ if (evflag_atom) cg_peratom_6->forward_comm(this, FORWARD_AD_PERATOM_A);
+
+ } else {
+
+ poisson_ik(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6,
+ nx_pppm_6, ny_pppm_6, nz_pppm_6, nfft_6, nxlo_fft_6,
+ nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6,
+ nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6,
+ nzhi_in_6, energy_6, greensfn_6, fkx_6, fky_6, fkz_6,fkx2_6,
+ fky2_6, fkz2_6, vdx_brick_a3, vdy_brick_a3, vdz_brick_a3,
+ virial_6, vg_6, vg2_6, u_brick_a3, v0_brick_a3, v1_brick_a3,
+ v2_brick_a3, v3_brick_a3, v4_brick_a3, v5_brick_a3);
+ poisson_2s_ik(density_fft_a0, density_fft_a6, vdx_brick_a0,
+ vdy_brick_a0, vdz_brick_a0, vdx_brick_a6, vdy_brick_a6,
+ vdz_brick_a6, u_brick_a0, v0_brick_a0, v1_brick_a0,
+ v2_brick_a0, v3_brick_a0, v4_brick_a0, v5_brick_a0,
+ u_brick_a6, v0_brick_a6, v1_brick_a6, v2_brick_a6,
+ v3_brick_a6, v4_brick_a6, v5_brick_a6);
+ poisson_2s_ik(density_fft_a1, density_fft_a5, vdx_brick_a1,
+ vdy_brick_a1, vdz_brick_a1, vdx_brick_a5, vdy_brick_a5,
+ vdz_brick_a5, u_brick_a1, v0_brick_a1, v1_brick_a1,
+ v2_brick_a1, v3_brick_a1, v4_brick_a1, v5_brick_a1,
+ u_brick_a5, v0_brick_a5, v1_brick_a5, v2_brick_a5,
+ v3_brick_a5, v4_brick_a5, v5_brick_a5);
+ poisson_2s_ik(density_fft_a2, density_fft_a4, vdx_brick_a2,
+ vdy_brick_a2, vdz_brick_a2, vdx_brick_a4, vdy_brick_a4,
+ vdz_brick_a4, u_brick_a2, v0_brick_a2, v1_brick_a2,
+ v2_brick_a2, v3_brick_a2, v4_brick_a2, v5_brick_a2,
+ u_brick_a4, v0_brick_a4, v1_brick_a4, v2_brick_a4,
+ v3_brick_a4, v4_brick_a4, v5_brick_a4);
+
+ cg_6->forward_comm(this, FORWARD_IK_A);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_a_ik<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_a_ik<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_a_ik<float,float>(fix->get_single_buffers());
+ }
+
+ if (evflag_atom) cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_A);
+ }
+ if (evflag_atom) fieldforce_a_peratom();
+ }
+
+ if (function[3]) {
+ //perform calculations if no mixing rule applies
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ particle_map<float,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_mixed_buffers());
+ make_rho_none<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ particle_map<double,double>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_double_buffers());
+ make_rho_none<double,double>(fix->get_double_buffers());
+ } else {
+ particle_map<float,float>(delxinv_6, delyinv_6, delzinv_6, shift_6,
+ part2grid_6, nupper_6, nlower_6, nxlo_out_6,
+ nylo_out_6, nzlo_out_6, nxhi_out_6,
+ nyhi_out_6, nzhi_out_6,
+ fix->get_single_buffers());
+ make_rho_none<float,float>(fix->get_single_buffers());
+ }
+
+ cg_6->reverse_comm(this, REVERSE_RHO_NONE);
+
+ brick2fft_none();
+
+ if (differentiation_flag == 1) {
+
+ int n = 0;
+ for (int k = 0; k<nsplit_alloc/2; k++) {
+ poisson_none_ad(n,n+1,density_fft_none[n],density_fft_none[n+1],
+ u_brick_none[n],u_brick_none[n+1],
+ v0_brick_none, v1_brick_none, v2_brick_none,
+ v3_brick_none, v4_brick_none, v5_brick_none);
+ n += 2;
+ }
+
+ cg_6->forward_comm(this,FORWARD_AD_NONE);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_none_ad<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_none_ad<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_none_ad<float,float>(fix->get_single_buffers());
+ }
+
+ if (vflag_atom) cg_peratom_6->forward_comm(this,FORWARD_AD_PERATOM_NONE);
+
+ } else {
+ int n = 0;
+ for (int k = 0; k<nsplit_alloc/2; k++) {
+
+ poisson_none_ik(n,n+1,density_fft_none[n], density_fft_none[n+1],
+ vdx_brick_none[n], vdy_brick_none[n],
+ vdz_brick_none[n], vdx_brick_none[n+1],
+ vdy_brick_none[n+1], vdz_brick_none[n+1],
+ u_brick_none, v0_brick_none, v1_brick_none,
+ v2_brick_none, v3_brick_none, v4_brick_none,
+ v5_brick_none);
+ n += 2;
+ }
+
+ cg_6->forward_comm(this,FORWARD_IK_NONE);
+
+ if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+ fieldforce_none_ik<float,double>(fix->get_mixed_buffers());
+ } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+ fieldforce_none_ik<double,double>(fix->get_double_buffers());
+ } else {
+ fieldforce_none_ik<float,float>(fix->get_single_buffers());
+ }
+
+ if (evflag_atom)
+ cg_peratom_6->forward_comm(this, FORWARD_IK_PERATOM_NONE);
+ }
+ if (evflag_atom) fieldforce_none_peratom();
+ }
+
+ // update qsum and qsqsum, if atom count has changed and energy needed
+
+ if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
+ qsum_qsq();
+ natoms_original = atom->natoms;
+ }
+
+ // sum energy across procs and add in volume-dependent term
+
+ const double qscale = force->qqrd2e * scale;
+ if (eflag_global) {
+ double energy_all;
+ MPI_Allreduce(&energy_1,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+ energy_1 = energy_all;
+ MPI_Allreduce(&energy_6,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+ energy_6 = energy_all;
+
+ energy_1 *= 0.5*volume;
+ energy_6 *= 0.5*volume;
+
+ energy_1 -= g_ewald*qsqsum/MY_PIS +
+ MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
+ energy_6 += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij +
+ 1.0/12.0*pow(g_ewald_6,6)*csum;
+ energy_1 *= qscale;
+ }
+
+ // sum virial across procs
+
+ if (vflag_global) {
+ double virial_all[6];
+ MPI_Allreduce(virial_1,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+ for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
+ MPI_Allreduce(virial_6,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
+ for (i = 0; i < 6; i++) virial[i] += 0.5*volume*virial_all[i];
+ if (function[1]+function[2]+function[3]){
+ double a = MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumij;
+ virial[0] -= a;
+ virial[1] -= a;
+ virial[2] -= a;
+ }
+ }
+
+ if (eflag_atom) {
+ if (function[0]) {
+ double *q = atom->q;
+ for (i = 0; i < atom->nlocal; i++) {
+ eatom[i] -= qscale*g_ewald*q[i]*q[i]/MY_PIS + qscale*MY_PI2*q[i]*
+ qsum / (g_ewald*g_ewald*volume); //coulomb self energy correction
+ }
+ }
+ if (function[1] + function[2] + function[3]) {
+ int tmp;
+ for (i = 0; i < atom->nlocal; i++) {
+ tmp = atom->type[i];
+ eatom[i] += - MY_PI*MY_PIS/(6*volume)*pow(g_ewald_6,3)*csumi[tmp] +
+ 1.0/12.0*pow(g_ewald_6,6)*cii[tmp];
+ }
+ }
+ }
+
+ if (vflag_atom) {
+ if (function[1] + function[2] + function[3]) {
+ int tmp;
+ for (i = 0; i < atom->nlocal; i++) {
+ tmp = atom->type[i];
+ //dispersion self virial correction
+ for (int n = 0; n < 3; n++) vatom[i][n] -= MY_PI*MY_PIS/(6*volume)*
+ pow(g_ewald_6,3)*csumi[tmp];
+ }
+ }
+ }
+
+
+ // 2d slab correction
+
+ if (slabflag) slabcorr(eflag);
+ if (function[0]) energy += energy_1;
+ if (function[1] + function[2] + function[3]) energy += energy_6;
+
+ // convert atoms back from lamda to box coords
+
+ if (triclinic) domain->lamda2x(atom->nlocal);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ find center grid pt for each of my particles
+ check that full stencil for the particle will fit in my 3d brick
+ store central grid pt indices in part2grid array
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t>
+void PPPMDispIntel::particle_map(double delx, double dely, double delz,
+ double sft, int** p2g, int nup, int nlow,
+ int nxlo, int nylo, int nzlo,
+ int nxhi, int nyhi, int nzhi,
+ IntelBuffers<flt_t,acc_t> *buffers)
+{
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ if (!ISFINITE(boxlo[0]) || !ISFINITE(boxlo[1]) || !ISFINITE(boxlo[2]))
+ error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
+ int flag = 0;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr, delx, dely, delz, sft, p2g, nup, nlow, nxlo,\
+ nylo, nzlo, nxhi, nyhi, nzhi) reduction(+:flag) if(!_use_lrt)
+ #endif
+ {
+ double **x = atom->x;
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delx;
+ const flt_t yi = dely;
+ const flt_t zi = delz;
+ const flt_t fshift = sft;
+
+
+ int iifrom, iito, tid;
+ IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T));
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd reduction(+:flag)
+ #endif
+ for (int i = iifrom; i < iito; i++) {
+
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // current particle coord can be outside global and local box
+ // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+ int nx = static_cast<int> ((x[i][0]-lo0)*xi+fshift) - OFFSET;
+ int ny = static_cast<int> ((x[i][1]-lo1)*yi+fshift) - OFFSET;
+ int nz = static_cast<int> ((x[i][2]-lo2)*zi+fshift) - OFFSET;
+
+ p2g[i][0] = nx;
+ p2g[i][1] = ny;
+ p2g[i][2] = nz;
+
+ // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+ if (nx+nlow < nxlo || nx+nup > nxhi ||
+ ny+nlow < nylo || ny+nup > nyhi ||
+ nz+nlow < nzlo || nz+nup > nzhi)
+ flag = 1;
+ }
+ }
+
+ if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPMDisp");
+}
+
+/* ----------------------------------------------------------------------
+ create discretized "density" on section of global grid due to my particles
+ density(x,y,z) = charge "density" at grid points of my 3d brick
+ (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+ in global grid
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_c(IntelBuffers<flt_t,acc_t> *buffers)
+{
+ // clear 3d density array
+
+ FFT_SCALAR * _noalias global_density =
+ &(density_brick[nzlo_out][nylo_out][nxlo_out]);
+
+ // loop over my charges, add their contribution to nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+
+ //double *q = atom->q;
+ //double **x = atom->x;
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, nlocal, global_density) if(!_use_lrt)
+ #endif
+ {
+ double *q = atom->q;
+ double **x = atom->x;
+
+ const int nix = nxhi_out - nxlo_out + 1;
+ const int niy = nyhi_out - nylo_out + 1;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv;
+ const flt_t yi = delyinv;
+ const flt_t zi = delzinv;
+ const flt_t fshift = shift;
+ const flt_t fshiftone = shiftone;
+ const flt_t fdelvolinv = delvolinv;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+ FFT_SCALAR * _noalias my_density = tid == 0 ? global_density :
+ perthread_density[tid - 1];
+ // clear 3d density array
+ memset(my_density, 0, ngrid * sizeof(FFT_SCALAR));
+
+ for (int i = ifrom; i < ito; i++) {
+
+ int nx = part2grid[i][0];
+ int ny = part2grid[i][1];
+ int nz = part2grid[i][2];
+
+ int nysum = nlower + ny - nylo_out;
+ int nxsum = nlower + nx - nxlo_out;
+ int nzsum = (nlower + nz - nzlo_out)*nix*niy + nysum*nix + nxsum;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho_lookup[idx][k];
+ rho[1][k] = rho_lookup[idy][k];
+ rho[2][k] = rho_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower; k <= nupper; k++) {
+ FFT_SCALAR r1,r2,r3;
+ r1 = r2 = r3 = ZEROF;
+
+ for (int l = order-1; l >= 0; l--) {
+ r1 = rho_coeff[l][k] + r1*dx;
+ r2 = rho_coeff[l][k] + r2*dy;
+ r3 = rho_coeff[l][k] + r3*dz;
+ }
+ rho[0][k-nlower] = r1;
+ rho[1][k-nlower] = r2;
+ rho[2][k-nlower] = r3;
+ }
+ }
+
+ FFT_SCALAR z0 = fdelvolinv * q[i];
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order; n++) {
+ int mz = n*nix*niy + nzsum;
+ FFT_SCALAR y0 = z0*rho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order; m++) {
+ int mzy = m*nix + mz;
+ FFT_SCALAR x0 = y0*rho[1][m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mzyx = l + mzy;
+ my_density[mzyx] += x0*rho[0][l];
+ }
+ }
+ }
+ }
+ }
+
+ // reduce all the perthread_densities into global_density
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, global_density) if(!_use_lrt)
+ #endif
+ {
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr);
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ for(int j = 1; j < nthr; j++) {
+ global_density[i] += perthread_density[j-1][i];
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ create discretized "density" on section of global grid due to my particles
+ density(x,y,z) = dispersion "density" at grid points of my 3d brick
+ (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+ in global grid --- geometric mixing
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_g(IntelBuffers<flt_t,acc_t> *buffers)
+{
+ // clear 3d density array
+
+ FFT_SCALAR * _noalias global_density =
+ &(density_brick_g[nzlo_out_6][nylo_out_6][nxlo_out_6]);
+
+ // loop over my charges, add their contribution to nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, nlocal, global_density) if(!_use_lrt)
+ #endif
+ {
+ int type;
+ double **x = atom->x;
+
+ const int nix = nxhi_out_6 - nxlo_out_6 + 1;
+ const int niy = nyhi_out_6 - nylo_out_6 + 1;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshift = shift_6;
+ const flt_t fshiftone = shiftone_6;
+ const flt_t fdelvolinv = delvolinv_6;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+ FFT_SCALAR * _noalias my_density = tid == 0 ? global_density :
+ perthread_density[tid - 1];
+
+ // clear 3d density array
+ memset(my_density, 0, ngrid_6 * sizeof(FFT_SCALAR));
+
+ for (int i = ifrom; i < ito; i++) {
+
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+
+ int nysum = nlower_6 + ny - nylo_out_6;
+ int nxsum = nlower_6 + nx - nxlo_out_6;
+ int nzsum = (nlower_6 + nz - nzlo_out_6)*nix*niy + nysum*nix + nxsum;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho6_lookup[idx][k];
+ rho[1][k] = rho6_lookup[idy][k];
+ rho[2][k] = rho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1,r2,r3;
+ r1 = r2 = r3 = ZEROF;
+
+ for (int l = order_6-1; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1*dx;
+ r2 = rho_coeff_6[l][k] + r2*dy;
+ r3 = rho_coeff_6[l][k] + r3*dz;
+ }
+ rho[0][k-nlower_6] = r1;
+ rho[1][k-nlower_6] = r2;
+ rho[2][k-nlower_6] = r3;
+ }
+ }
+
+ type = atom->type[i];
+ FFT_SCALAR z0 = fdelvolinv * B[type];
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n*nix*niy + nzsum;
+ FFT_SCALAR y0 = z0*rho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int mzy = m*nix + mz;
+ FFT_SCALAR x0 = y0*rho[1][m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mzyx = l + mzy;
+ my_density[mzyx] += x0*rho[0][l];
+ }
+ }
+ }
+ }
+ }
+
+ // reduce all the perthread_densities into global_density
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, global_density) if(!_use_lrt)
+ #endif
+ {
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6, nthr);
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ for(int j = 1; j < nthr; j++) {
+ global_density[i] += perthread_density[j-1][i];
+ }
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ create discretized "density" on section of global grid due to my particles
+ density(x,y,z) = dispersion "density" at grid points of my 3d brick
+ (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+ in global grid --- arithmetic mixing
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_a(IntelBuffers<flt_t,acc_t> *buffers)
+{
+ // clear 3d density array
+
+ memset(&(density_brick_a0[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+ ngrid_6*sizeof(FFT_SCALAR));
+ memset(&(density_brick_a1[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+ ngrid_6*sizeof(FFT_SCALAR));
+ memset(&(density_brick_a2[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+ ngrid_6*sizeof(FFT_SCALAR));
+ memset(&(density_brick_a3[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+ ngrid_6*sizeof(FFT_SCALAR));
+ memset(&(density_brick_a4[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+ ngrid_6*sizeof(FFT_SCALAR));
+ memset(&(density_brick_a5[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+ ngrid_6*sizeof(FFT_SCALAR));
+ memset(&(density_brick_a6[nzlo_out_6][nylo_out_6][nxlo_out_6]),0,
+ ngrid_6*sizeof(FFT_SCALAR));
+
+ // loop over my charges, add their contribution to nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+
+ int nlocal = atom->nlocal;
+
+ double **x = atom->x;
+
+ const int nix = nxhi_out_6 - nxlo_out_6 + 1;
+ const int niy = nyhi_out_6 - nylo_out_6 + 1;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshift = shift_6;
+ const flt_t fshiftone = shiftone_6;
+ const flt_t fdelvolinv = delvolinv_6;
+
+ for (int i = 0; i < nlocal; i++) {
+
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+
+ int nxsum = nx + nlower_6;
+ int nysum = ny + nlower_6;
+ int nzsum = nz + nlower_6;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho6_lookup[idx][k];
+ rho[1][k] = rho6_lookup[idy][k];
+ rho[2][k] = rho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1,r2,r3;
+ r1 = r2 = r3 = ZEROF;
+
+ for (int l = order_6-1; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1*dx;
+ r2 = rho_coeff_6[l][k] + r2*dy;
+ r3 = rho_coeff_6[l][k] + r3*dz;
+ }
+ rho[0][k-nlower_6] = r1;
+ rho[1][k-nlower_6] = r2;
+ rho[2][k-nlower_6] = r3;
+ }
+ }
+
+ const int type = atom->type[i];
+ FFT_SCALAR z0 = fdelvolinv;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n + nzsum;
+ FFT_SCALAR y0 = z0*rho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int my = m + nysum;
+ FFT_SCALAR x0 = y0*rho[1][m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l + nxsum;
+ FFT_SCALAR w = x0*rho[0][l];
+ density_brick_a0[mz][my][mx] += w*B[7*type];
+ density_brick_a1[mz][my][mx] += w*B[7*type+1];
+ density_brick_a2[mz][my][mx] += w*B[7*type+2];
+ density_brick_a3[mz][my][mx] += w*B[7*type+3];
+ density_brick_a4[mz][my][mx] += w*B[7*type+4];
+ density_brick_a5[mz][my][mx] += w*B[7*type+5];
+ density_brick_a6[mz][my][mx] += w*B[7*type+6];
+ }
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ create discretized "density" on section of global grid due to my particles
+ density(x,y,z) = dispersion "density" at grid points of my 3d brick
+ (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
+ in global grid --- case when mixing rules don't apply
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::make_rho_none(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ FFT_SCALAR * _noalias global_density = &(density_brick_none[0][nzlo_out_6][nylo_out_6][nxlo_out_6]);
+
+ // loop over my charges, add their contribution to nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, nlocal, global_density) if(!_use_lrt)
+ #endif
+ {
+ int type;
+ double **x = atom->x;
+
+ const int nix = nxhi_out_6 - nxlo_out_6 + 1;
+ const int niy = nyhi_out_6 - nylo_out_6 + 1;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshift = shift_6;
+ const flt_t fshiftone = shiftone_6;
+ const flt_t fdelvolinv = delvolinv_6;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+ FFT_SCALAR * _noalias my_density = tid == 0 ? global_density :
+ perthread_density[tid - 1];
+ // clear 3d density array
+ memset(my_density, 0, ngrid_6 * sizeof(FFT_SCALAR));
+
+ for (int i = ifrom; i < ito; i++) {
+
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+
+ int nysum = nlower_6 + ny - nylo_out_6;
+ int nxsum = nlower_6 + nx - nxlo_out_6;
+ int nzsum = (nlower_6 + nz - nzlo_out_6)*nix*niy + nysum*nix + nxsum;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho6_lookup[idx][k];
+ rho[1][k] = rho6_lookup[idy][k];
+ rho[2][k] = rho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1,r2,r3;
+ r1 = r2 = r3 = ZEROF;
+
+ for (int l = order_6-1; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1*dx;
+ r2 = rho_coeff_6[l][k] + r2*dy;
+ r3 = rho_coeff_6[l][k] + r3*dz;
+ }
+ rho[0][k-nlower_6] = r1;
+ rho[1][k-nlower_6] = r2;
+ rho[2][k-nlower_6] = r3;
+ }
+ }
+
+ type = atom->type[i];
+ FFT_SCALAR z0 = fdelvolinv;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n*nix*niy + nzsum;
+ FFT_SCALAR y0 = z0*rho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int mzy = m*nix + mz;
+ FFT_SCALAR x0 = y0*rho[1][m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mzyx = l + mzy;
+ FFT_SCALAR w0 = x0*rho[0][l];
+ for(int k = 0; k < nsplit; k++)
+ my_density[mzyx + k*ngrid_6] += x0*rho[0][l];
+ }
+ }
+ }
+ }
+ }
+
+ // reduce all the perthread_densities into global_density
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, global_density) if(!_use_lrt)
+ #endif
+ {
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, ngrid_6*nsplit, nthr);
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ for(int j = 1; j < nthr; j++) {
+ global_density[i] += perthread_density[j-1][i];
+ }
+ }
+ }
+
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get electric field & force on my particles
+ for ik scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of E-field on particle
+
+ //double *q = atom->q;
+ //double **x = atom->x;
+ //double **f = atom->f;
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+
+ double *q = atom->q;
+ double **x = atom->x;
+ double **f = atom->f;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv;
+ const flt_t yi = delyinv;
+ const flt_t zi = delzinv;
+ const flt_t fshiftone = shiftone;
+ const flt_t fqqrd2es = qqrd2e * scale;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+ _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid[i][0];
+ int ny = part2grid[i][1];
+ int nz = part2grid[i][2];
+
+ int nxsum = nx + nlower;
+ int nysum = ny + nlower;
+ int nzsum = nz + nlower;;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho0[k] = rho_lookup[idx][k];
+ rho1[k] = rho_lookup[idy][k];
+ rho2[k] = rho_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower; k <= nupper; k++) {
+ FFT_SCALAR r1 = rho_coeff[order-1][k];
+ FFT_SCALAR r2 = rho_coeff[order-1][k];
+ FFT_SCALAR r3 = rho_coeff[order-1][k];
+ for (int l = order-2; l >= 0; l--) {
+ r1 = rho_coeff[l][k] + r1*dx;
+ r2 = rho_coeff[l][k] + r2*dy;
+ r3 = rho_coeff[l][k] + r3*dz;
+ }
+
+ rho0[k-nlower] = r1;
+ rho1[k-nlower] = r2;
+ rho2[k-nlower] = r3;
+ }
+ }
+
+ _alignvar(FFT_SCALAR ekx_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order; n++) {
+ int mz = n+nzsum;
+ FFT_SCALAR z0 = rho2[n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order; m++) {
+ int my = m+nysum;
+ FFT_SCALAR y0 = z0*rho1[m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l+nxsum;
+ FFT_SCALAR x0 = y0*rho0[l];
+ ekx_arr[l] -= x0*vdx_brick[mz][my][mx];
+ eky_arr[l] -= x0*vdy_brick[mz][my][mx];
+ ekz_arr[l] -= x0*vdz_brick[mz][my][mx];
+
+ }
+ }
+ }
+
+ FFT_SCALAR ekx, eky, ekz;
+ ekx = eky = ekz = ZEROF;
+
+
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ ekx += ekx_arr[l];
+ eky += eky_arr[l];
+ ekz += ekz_arr[l];
+ }
+
+ // convert E-field to force
+
+ const flt_t qfactor = fqqrd2es * q[i];
+ f[i][0] += qfactor*ekx;
+ f[i][1] += qfactor*eky;
+ if (slabflag != 2) f[i][2] += qfactor*ekz;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get electric field & force on my particles
+ for ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of E-field on particle
+
+ //double *q = atom->q;
+ //double **x = atom->x;
+ //double **f = atom->f;
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ FFT_SCALAR * _noalias const particle_ekx = this->particle_ekx;
+ FFT_SCALAR * _noalias const particle_eky = this->particle_eky;
+ FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+
+ double *prd;
+ if (triclinic == 0) prd = domain->prd;
+ else prd = domain->prd_lamda;
+
+ double *q = atom->q;
+ double **x = atom->x;
+ double **f = atom->f;
+ const flt_t ftwo_pi = MY_PI * 2.0;
+ const flt_t ffour_pi = MY_PI * 4.0;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv;
+ const flt_t yi = delyinv;
+ const flt_t zi = delzinv;
+ const flt_t fshiftone = shiftone;
+ const flt_t fqqrd2es = qqrd2e * scale;
+
+ const double xprd = prd[0];
+ const double yprd = prd[1];
+ const double zprd = prd[2]*slab_volfactor;
+
+ const flt_t hx_inv = nx_pppm/xprd;
+ const flt_t hy_inv = ny_pppm/yprd;
+ const flt_t hz_inv = nz_pppm/zprd;
+
+ const flt_t fsf_coeff0 = sf_coeff[0];
+ const flt_t fsf_coeff1 = sf_coeff[1];
+ const flt_t fsf_coeff2 = sf_coeff[2];
+ const flt_t fsf_coeff3 = sf_coeff[3];
+ const flt_t fsf_coeff4 = sf_coeff[4];
+ const flt_t fsf_coeff5 = sf_coeff[5];
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid[i][0];
+ int ny = part2grid[i][1];
+ int nz = part2grid[i][2];
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ int nxsum = nx + nlower;
+ int nysum = ny + nlower;
+ int nzsum = nz + nlower;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho_lookup[idx][k];
+ rho[1][k] = rho_lookup[idy][k];
+ rho[2][k] = rho_lookup[idz][k];
+ drho[0][k] = drho_lookup[idx][k];
+ drho[1][k] = drho_lookup[idy][k];
+ drho[2][k] = drho_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower; k <= nupper; k++) {
+ FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+ dr1 = dr2 = dr3 = ZEROF;
+
+ r1 = rho_coeff[order-1][k];
+ r2 = rho_coeff[order-1][k];
+ r3 = rho_coeff[order-1][k];
+ for (int l = order-2; l >= 0; l--) {
+ r1 = rho_coeff[l][k] + r1 * dx;
+ r2 = rho_coeff[l][k] + r2 * dy;
+ r3 = rho_coeff[l][k] + r3 * dz;
+ dr1 = drho_coeff[l][k] + dr1 * dx;
+ dr2 = drho_coeff[l][k] + dr2 * dy;
+ dr3 = drho_coeff[l][k] + dr3 * dz;
+ }
+ rho[0][k-nlower] = r1;
+ rho[1][k-nlower] = r2;
+ rho[2][k-nlower] = r3;
+ drho[0][k-nlower] = dr1;
+ drho[1][k-nlower] = dr2;
+ drho[2][k-nlower] = dr3;
+ }
+ }
+ _alignvar(FFT_SCALAR ekx[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order; n++) {
+ int mz = n + nzsum;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order; m++) {
+ int my = m + nysum;
+ FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+ FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+ FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l + nxsum;
+ ekx[l] += drho[0][l] * ekx_p * u_brick[mz][my][mx];
+ eky[l] += rho[0][l] * eky_p * u_brick[mz][my][mx];
+ ekz[l] += rho[0][l] * ekz_p * u_brick[mz][my][mx];
+ }
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+ particle_ekx[i] += ekx[l];
+ particle_eky[i] += eky[l];
+ particle_ekz[i] += ekz[l];
+ }
+ }
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ particle_ekx[i] *= hx_inv;
+ particle_eky[i] *= hy_inv;
+ particle_ekz[i] *= hz_inv;
+
+ // convert E-field to force
+
+ const flt_t qfactor = fqqrd2es * q[i];
+ const flt_t twoqsq = (flt_t)2.0 * q[i] * q[i];
+
+ const flt_t s1 = x[i][0] * hx_inv;
+ const flt_t s2 = x[i][1] * hy_inv;
+ const flt_t s3 = x[i][2] * hz_inv;
+ flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+ sf += fsf_coeff1 * sin(ffour_pi * s1);
+ sf *= twoqsq;
+ f[i][0] += qfactor * particle_ekx[i] - fqqrd2es * sf;
+
+ sf = fsf_coeff2 * sin(ftwo_pi * s2);
+ sf += fsf_coeff3 * sin(ffour_pi * s2);
+ sf *= twoqsq;
+ f[i][1] += qfactor * particle_eky[i] - fqqrd2es * sf;
+
+ sf = fsf_coeff4 * sin(ftwo_pi * s3);
+ sf += fsf_coeff5 * sin(ffour_pi * s3);
+ sf *= twoqsq;
+
+ if (slabflag != 2) f[i][2] += qfactor * particle_ekz[i] - fqqrd2es * sf;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get dispersion field & force on my particles
+ for geometric mixing rule
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of dispersion field on particle
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+
+ double lj;
+ int type;
+ double **x = atom->x;
+ double **f = atom->f;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshiftone = shiftone_6;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+ _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+
+ int nxsum = nx + nlower_6;
+ int nysum = ny + nlower_6;
+ int nzsum = nz + nlower_6;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho0[k] = rho6_lookup[idx][k];
+ rho1[k] = rho6_lookup[idy][k];
+ rho2[k] = rho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
+ FFT_SCALAR r2 = rho_coeff_6[order_6-1][k];
+ FFT_SCALAR r3 = rho_coeff_6[order_6-1][k];
+ for (int l = order_6-2; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1*dx;
+ r2 = rho_coeff_6[l][k] + r2*dy;
+ r3 = rho_coeff_6[l][k] + r3*dz;
+ }
+
+ rho0[k-nlower_6] = r1;
+ rho1[k-nlower_6] = r2;
+ rho2[k-nlower_6] = r3;
+ }
+ }
+
+ _alignvar(FFT_SCALAR ekx_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n+nzsum;
+ FFT_SCALAR z0 = rho2[n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int my = m+nysum;
+ FFT_SCALAR y0 = z0*rho1[m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l+nxsum;
+ FFT_SCALAR x0 = y0*rho0[l];
+ ekx_arr[l] -= x0*vdx_brick_g[mz][my][mx];
+ eky_arr[l] -= x0*vdy_brick_g[mz][my][mx];
+ ekz_arr[l] -= x0*vdz_brick_g[mz][my][mx];
+
+ }
+ }
+ }
+
+ FFT_SCALAR ekx, eky, ekz;
+ ekx = eky = ekz = ZEROF;
+
+
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ ekx += ekx_arr[l];
+ eky += eky_arr[l];
+ ekz += ekz_arr[l];
+ }
+
+ // convert E-field to force
+
+ type = atom->type[i];
+ lj = B[type];
+ f[i][0] += lj*ekx;
+ f[i][1] += lj*eky;
+ if (slabflag != 2) f[i][2] += lj*ekz;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get dispersion field & force on my particles
+ for geometric mixing rule for ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of dispersion field on particle
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ FFT_SCALAR * _noalias const particle_ekx = this->particle_ekx;
+ FFT_SCALAR * _noalias const particle_eky = this->particle_eky;
+ FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+
+ double *prd;
+ if (triclinic == 0) prd = domain->prd;
+ else prd = domain->prd_lamda;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ const flt_t ftwo_pi = MY_PI * 2.0;
+ const flt_t ffour_pi = MY_PI * 4.0;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshiftone = shiftone_6;
+
+ const double xprd = prd[0];
+ const double yprd = prd[1];
+ const double zprd = prd[2]*slab_volfactor;
+
+ const flt_t hx_inv = nx_pppm_6/xprd;
+ const flt_t hy_inv = ny_pppm_6/yprd;
+ const flt_t hz_inv = nz_pppm_6/zprd;
+
+ const flt_t fsf_coeff0 = sf_coeff_6[0];
+ const flt_t fsf_coeff1 = sf_coeff_6[1];
+ const flt_t fsf_coeff2 = sf_coeff_6[2];
+ const flt_t fsf_coeff3 = sf_coeff_6[3];
+ const flt_t fsf_coeff4 = sf_coeff_6[4];
+ const flt_t fsf_coeff5 = sf_coeff_6[5];
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ int nxsum = nx + nlower_6;
+ int nysum = ny + nlower_6;
+ int nzsum = nz + nlower_6;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho6_lookup[idx][k];
+ rho[1][k] = rho6_lookup[idy][k];
+ rho[2][k] = rho6_lookup[idz][k];
+ drho[0][k] = drho6_lookup[idx][k];
+ drho[1][k] = drho6_lookup[idy][k];
+ drho[2][k] = drho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+ dr1 = dr2 = dr3 = ZEROF;
+
+ r1 = rho_coeff_6[order_6-1][k];
+ r2 = rho_coeff_6[order_6-1][k];
+ r3 = rho_coeff_6[order_6-1][k];
+ for (int l = order_6-2; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1 * dx;
+ r2 = rho_coeff_6[l][k] + r2 * dy;
+ r3 = rho_coeff_6[l][k] + r3 * dz;
+ dr1 = drho_coeff_6[l][k] + dr1 * dx;
+ dr2 = drho_coeff_6[l][k] + dr2 * dy;
+ dr3 = drho_coeff_6[l][k] + dr3 * dz;
+ }
+ rho[0][k-nlower_6] = r1;
+ rho[1][k-nlower_6] = r2;
+ rho[2][k-nlower_6] = r3;
+ drho[0][k-nlower_6] = dr1;
+ drho[1][k-nlower_6] = dr2;
+ drho[2][k-nlower_6] = dr3;
+ }
+ }
+ _alignvar(FFT_SCALAR ekx[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n + nzsum;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int my = m + nysum;
+ FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+ FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+ FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l + nxsum;
+ ekx[l] += drho[0][l] * ekx_p * u_brick_g[mz][my][mx];
+ eky[l] += rho[0][l] * eky_p * u_brick_g[mz][my][mx];
+ ekz[l] += rho[0][l] * ekz_p * u_brick_g[mz][my][mx];
+ }
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+ particle_ekx[i] += ekx[l];
+ particle_eky[i] += eky[l];
+ particle_ekz[i] += ekz[l];
+ }
+ }
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ particle_ekx[i] *= hx_inv;
+ particle_eky[i] *= hy_inv;
+ particle_ekz[i] *= hz_inv;
+
+ // convert E-field to force
+
+ const int type = atom->type[i];
+ const flt_t lj = B[type];
+ const flt_t twoljsq = 2.*lj*lj;
+
+ const flt_t s1 = x[i][0] * hx_inv;
+ const flt_t s2 = x[i][1] * hy_inv;
+ const flt_t s3 = x[i][2] * hz_inv;
+ flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+ sf += fsf_coeff1 * sin(ffour_pi * s1);
+ sf *= twoljsq;
+ f[i][0] += lj * particle_ekx[i] - sf;
+
+ sf = fsf_coeff2 * sin(ftwo_pi * s2);
+ sf += fsf_coeff3 * sin(ffour_pi * s2);
+ sf *= twoljsq;
+ f[i][1] += lj * particle_eky[i] - sf;
+
+ sf = fsf_coeff4 * sin(ftwo_pi * s3);
+ sf += fsf_coeff5 * sin(ffour_pi * s3);
+ sf *= twoljsq;
+
+ if (slabflag != 2) f[i][2] += lj * particle_ekz[i] - sf;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get dispersion field & force on my particles
+ for arithmetic mixing rule and ik scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of dispersion field on particle
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+ double **x = atom->x;
+ double **f = atom->f;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshiftone = shiftone_6;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+ _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+
+ int nxsum = nx + nlower_6;
+ int nysum = ny + nlower_6;
+ int nzsum = nz + nlower_6;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho0[k] = rho6_lookup[idx][k];
+ rho1[k] = rho6_lookup[idy][k];
+ rho2[k] = rho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
+ FFT_SCALAR r2 = rho_coeff_6[order_6-1][k];
+ FFT_SCALAR r3 = rho_coeff_6[order_6-1][k];
+ for (int l = order_6-2; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1*dx;
+ r2 = rho_coeff_6[l][k] + r2*dy;
+ r3 = rho_coeff_6[l][k] + r3*dz;
+ }
+
+ rho0[k-nlower_6] = r1;
+ rho1[k-nlower_6] = r2;
+ rho2[k-nlower_6] = r3;
+ }
+ }
+
+ _alignvar(FFT_SCALAR ekx0_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky0_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz0_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx1_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky1_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz1_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx2_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky2_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz2_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx3_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky3_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz3_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx4_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky4_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz4_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx5_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky5_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz5_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx6_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky6_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz6_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n+nzsum;
+ FFT_SCALAR z0 = rho2[n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int my = m+nysum;
+ FFT_SCALAR y0 = z0*rho1[m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l+nxsum;
+ FFT_SCALAR x0 = y0*rho0[l];
+ ekx0_arr[l] -= x0*vdx_brick_a0[mz][my][mx];
+ eky0_arr[l] -= x0*vdy_brick_a0[mz][my][mx];
+ ekz0_arr[l] -= x0*vdz_brick_a0[mz][my][mx];
+ ekx1_arr[l] -= x0*vdx_brick_a1[mz][my][mx];
+ eky1_arr[l] -= x0*vdy_brick_a1[mz][my][mx];
+ ekz1_arr[l] -= x0*vdz_brick_a1[mz][my][mx];
+ ekx2_arr[l] -= x0*vdx_brick_a2[mz][my][mx];
+ eky2_arr[l] -= x0*vdy_brick_a2[mz][my][mx];
+ ekz2_arr[l] -= x0*vdz_brick_a2[mz][my][mx];
+ ekx3_arr[l] -= x0*vdx_brick_a3[mz][my][mx];
+ eky3_arr[l] -= x0*vdy_brick_a3[mz][my][mx];
+ ekz3_arr[l] -= x0*vdz_brick_a3[mz][my][mx];
+ ekx4_arr[l] -= x0*vdx_brick_a4[mz][my][mx];
+ eky4_arr[l] -= x0*vdy_brick_a4[mz][my][mx];
+ ekz4_arr[l] -= x0*vdz_brick_a4[mz][my][mx];
+ ekx5_arr[l] -= x0*vdx_brick_a5[mz][my][mx];
+ eky5_arr[l] -= x0*vdy_brick_a5[mz][my][mx];
+ ekz5_arr[l] -= x0*vdz_brick_a5[mz][my][mx];
+ ekx6_arr[l] -= x0*vdx_brick_a6[mz][my][mx];
+ eky6_arr[l] -= x0*vdy_brick_a6[mz][my][mx];
+ ekz6_arr[l] -= x0*vdz_brick_a6[mz][my][mx];
+ }
+ }
+ }
+
+ FFT_SCALAR ekx0, eky0, ekz0, ekx1, eky1, ekz1, ekx2, eky2, ekz2;
+ FFT_SCALAR ekx3, eky3, ekz3, ekx4, eky4, ekz4, ekx5, eky5, ekz5;
+ FFT_SCALAR ekx6, eky6, ekz6;
+ ekx0 = eky0 = ekz0 = ZEROF;
+ ekx1 = eky1 = ekz1 = ZEROF;
+ ekx2 = eky2 = ekz2 = ZEROF;
+ ekx3 = eky3 = ekz3 = ZEROF;
+ ekx4 = eky4 = ekz4 = ZEROF;
+ ekx5 = eky5 = ekz5 = ZEROF;
+ ekx6 = eky6 = ekz6 = ZEROF;
+
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ ekx0 += ekx0_arr[l];
+ eky0 += eky0_arr[l];
+ ekz0 += ekz0_arr[l];
+ ekx1 += ekx1_arr[l];
+ eky1 += eky1_arr[l];
+ ekz1 += ekz1_arr[l];
+ ekx2 += ekx2_arr[l];
+ eky2 += eky2_arr[l];
+ ekz2 += ekz2_arr[l];
+ ekx3 += ekx3_arr[l];
+ eky3 += eky3_arr[l];
+ ekz3 += ekz3_arr[l];
+ ekx4 += ekx4_arr[l];
+ eky4 += eky4_arr[l];
+ ekz4 += ekz4_arr[l];
+ ekx5 += ekx5_arr[l];
+ eky5 += eky5_arr[l];
+ ekz5 += ekz5_arr[l];
+ ekx6 += ekx6_arr[l];
+ eky6 += eky6_arr[l];
+ ekz6 += ekz6_arr[l];
+ }
+
+ // convert D-field to force
+
+ const int type = atom->type[i];
+ const FFT_SCALAR lj0 = B[7*type+6];
+ const FFT_SCALAR lj1 = B[7*type+5];
+ const FFT_SCALAR lj2 = B[7*type+4];
+ const FFT_SCALAR lj3 = B[7*type+3];
+ const FFT_SCALAR lj4 = B[7*type+2];
+ const FFT_SCALAR lj5 = B[7*type+1];
+ const FFT_SCALAR lj6 = B[7*type];
+
+ f[i][0] += lj0*ekx0 + lj1*ekx1 + lj2*ekx2 + lj3*ekx3 +
+ lj4*ekx4 + lj5*ekx5 + lj6*ekx6;
+ f[i][1] += lj0*eky0 + lj1*eky1 + lj2*eky2 + lj3*eky3 +
+ lj4*eky4 + lj5*eky5 + lj6*eky6;
+ if (slabflag != 2) f[i][2] += lj0*ekz0 + lj1*ekz1 + lj2*ekz2 +
+ lj3*ekz3 + lj4*ekz4 + lj5*ekz5 + lj6*ekz6;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get dispersion field & force on my particles
+ for arithmetic mixing rule for the ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of dispersion field on particle
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ FFT_SCALAR * _noalias const particle_ekx0 = this->particle_ekx0;
+ FFT_SCALAR * _noalias const particle_eky0 = this->particle_eky0;
+ FFT_SCALAR * _noalias const particle_ekz0 = this->particle_ekz0;
+ FFT_SCALAR * _noalias const particle_ekx1 = this->particle_ekx1;
+ FFT_SCALAR * _noalias const particle_eky1 = this->particle_eky1;
+ FFT_SCALAR * _noalias const particle_ekz1 = this->particle_ekz1;
+ FFT_SCALAR * _noalias const particle_ekx2 = this->particle_ekx2;
+ FFT_SCALAR * _noalias const particle_eky2 = this->particle_eky2;
+ FFT_SCALAR * _noalias const particle_ekz2 = this->particle_ekz2;
+ FFT_SCALAR * _noalias const particle_ekx3 = this->particle_ekx3;
+ FFT_SCALAR * _noalias const particle_eky3 = this->particle_eky3;
+ FFT_SCALAR * _noalias const particle_ekz3 = this->particle_ekz3;
+ FFT_SCALAR * _noalias const particle_ekx4 = this->particle_ekx4;
+ FFT_SCALAR * _noalias const particle_eky4 = this->particle_eky4;
+ FFT_SCALAR * _noalias const particle_ekz4 = this->particle_ekz4;
+ FFT_SCALAR * _noalias const particle_ekx5 = this->particle_ekx5;
+ FFT_SCALAR * _noalias const particle_eky5 = this->particle_eky5;
+ FFT_SCALAR * _noalias const particle_ekz5 = this->particle_ekz5;
+ FFT_SCALAR * _noalias const particle_ekx6 = this->particle_ekx6;
+ FFT_SCALAR * _noalias const particle_eky6 = this->particle_eky6;
+ FFT_SCALAR * _noalias const particle_ekz6 = this->particle_ekz6;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+
+ double *prd;
+ if (triclinic == 0) prd = domain->prd;
+ else prd = domain->prd_lamda;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ const flt_t ftwo_pi = MY_PI * 2.0;
+ const flt_t ffour_pi = MY_PI * 4.0;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshiftone = shiftone_6;
+
+ const double xprd = prd[0];
+ const double yprd = prd[1];
+ const double zprd = prd[2]*slab_volfactor;
+
+ const flt_t hx_inv = nx_pppm_6/xprd;
+ const flt_t hy_inv = ny_pppm_6/yprd;
+ const flt_t hz_inv = nz_pppm_6/zprd;
+
+ const flt_t fsf_coeff0 = sf_coeff_6[0];
+ const flt_t fsf_coeff1 = sf_coeff_6[1];
+ const flt_t fsf_coeff2 = sf_coeff_6[2];
+ const flt_t fsf_coeff3 = sf_coeff_6[3];
+ const flt_t fsf_coeff4 = sf_coeff_6[4];
+ const flt_t fsf_coeff5 = sf_coeff_6[5];
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ int nxsum = nx + nlower_6;
+ int nysum = ny + nlower_6;
+ int nzsum = nz + nlower_6;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho6_lookup[idx][k];
+ rho[1][k] = rho6_lookup[idy][k];
+ rho[2][k] = rho6_lookup[idz][k];
+ drho[0][k] = drho6_lookup[idx][k];
+ drho[1][k] = drho6_lookup[idy][k];
+ drho[2][k] = drho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+ dr1 = dr2 = dr3 = ZEROF;
+
+ r1 = rho_coeff_6[order_6-1][k];
+ r2 = rho_coeff_6[order_6-1][k];
+ r3 = rho_coeff_6[order_6-1][k];
+ for (int l = order_6-2; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1 * dx;
+ r2 = rho_coeff_6[l][k] + r2 * dy;
+ r3 = rho_coeff_6[l][k] + r3 * dz;
+ dr1 = drho_coeff_6[l][k] + dr1 * dx;
+ dr2 = drho_coeff_6[l][k] + dr2 * dy;
+ dr3 = drho_coeff_6[l][k] + dr3 * dz;
+ }
+ rho[0][k-nlower_6] = r1;
+ rho[1][k-nlower_6] = r2;
+ rho[2][k-nlower_6] = r3;
+ drho[0][k-nlower_6] = dr1;
+ drho[1][k-nlower_6] = dr2;
+ drho[2][k-nlower_6] = dr3;
+ }
+ }
+ _alignvar(FFT_SCALAR ekx0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx1[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky1[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz1[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx2[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky2[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz2[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx3[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky3[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz3[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx4[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky4[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz4[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx5[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky5[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz5[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekx6[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky6[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz6[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ particle_ekx0[i] = particle_eky0[i] = particle_ekz0[i] = ZEROF;
+ particle_ekx1[i] = particle_eky1[i] = particle_ekz1[i] = ZEROF;
+ particle_ekx2[i] = particle_eky2[i] = particle_ekz2[i] = ZEROF;
+ particle_ekx3[i] = particle_eky3[i] = particle_ekz3[i] = ZEROF;
+ particle_ekx4[i] = particle_eky4[i] = particle_ekz4[i] = ZEROF;
+ particle_ekx5[i] = particle_eky5[i] = particle_ekz5[i] = ZEROF;
+ particle_ekx6[i] = particle_eky6[i] = particle_ekz6[i] = ZEROF;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n + nzsum;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int my = m + nysum;
+ FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+ FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+ FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l + nxsum;
+ FFT_SCALAR x0 = drho[0][l] * ekx_p;
+ FFT_SCALAR y0 = rho[0][l] * eky_p;
+ FFT_SCALAR z0 = rho[0][l] * ekz_p;
+
+ ekx0[l] += x0 * u_brick_a0[mz][my][mx];
+ eky0[l] += y0 * u_brick_a0[mz][my][mx];
+ ekz0[l] += z0 * u_brick_a0[mz][my][mx];
+ ekx1[l] += x0 * u_brick_a1[mz][my][mx];
+ eky1[l] += y0 * u_brick_a1[mz][my][mx];
+ ekz1[l] += z0 * u_brick_a1[mz][my][mx];
+ ekx2[l] += x0 * u_brick_a2[mz][my][mx];
+ eky2[l] += y0 * u_brick_a2[mz][my][mx];
+ ekz2[l] += z0 * u_brick_a2[mz][my][mx];
+ ekx3[l] += x0 * u_brick_a3[mz][my][mx];
+ eky3[l] += y0 * u_brick_a3[mz][my][mx];
+ ekz3[l] += z0 * u_brick_a3[mz][my][mx];
+ ekx4[l] += x0 * u_brick_a4[mz][my][mx];
+ eky4[l] += y0 * u_brick_a4[mz][my][mx];
+ ekz4[l] += z0 * u_brick_a4[mz][my][mx];
+ ekx5[l] += x0 * u_brick_a5[mz][my][mx];
+ eky5[l] += y0 * u_brick_a5[mz][my][mx];
+ ekz5[l] += z0 * u_brick_a5[mz][my][mx];
+ ekx6[l] += x0 * u_brick_a6[mz][my][mx];
+ eky6[l] += y0 * u_brick_a6[mz][my][mx];
+ ekz6[l] += z0 * u_brick_a6[mz][my][mx];
+ }
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+ particle_ekx0[i] += ekx0[l];
+ particle_eky0[i] += eky0[l];
+ particle_ekz0[i] += ekz0[l];
+ particle_ekx1[i] += ekx1[l];
+ particle_eky1[i] += eky1[l];
+ particle_ekz1[i] += ekz1[l];
+ particle_ekx2[i] += ekx2[l];
+ particle_eky2[i] += eky2[l];
+ particle_ekz2[i] += ekz2[l];
+ particle_ekx3[i] += ekx3[l];
+ particle_eky3[i] += eky3[l];
+ particle_ekz3[i] += ekz3[l];
+ particle_ekx4[i] += ekx4[l];
+ particle_eky4[i] += eky4[l];
+ particle_ekz4[i] += ekz4[l];
+ particle_ekx5[i] += ekx5[l];
+ particle_eky5[i] += eky5[l];
+ particle_ekz5[i] += ekz5[l];
+ particle_ekx6[i] += ekx6[l];
+ particle_eky6[i] += eky6[l];
+ particle_ekz6[i] += ekz6[l];
+ }
+ }
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ particle_ekx0[i] *= hx_inv;
+ particle_eky0[i] *= hy_inv;
+ particle_ekz0[i] *= hz_inv;
+ particle_ekx1[i] *= hx_inv;
+ particle_eky1[i] *= hy_inv;
+ particle_ekz1[i] *= hz_inv;
+ particle_ekx2[i] *= hx_inv;
+ particle_eky2[i] *= hy_inv;
+ particle_ekz2[i] *= hz_inv;
+ particle_ekx3[i] *= hx_inv;
+ particle_eky3[i] *= hy_inv;
+ particle_ekz3[i] *= hz_inv;
+ particle_ekx4[i] *= hx_inv;
+ particle_eky4[i] *= hy_inv;
+ particle_ekz4[i] *= hz_inv;
+ particle_ekx5[i] *= hx_inv;
+ particle_eky5[i] *= hy_inv;
+ particle_ekz5[i] *= hz_inv;
+ particle_ekx6[i] *= hx_inv;
+ particle_eky6[i] *= hy_inv;
+ particle_ekz6[i] *= hz_inv;
+
+ // convert D-field to force
+
+ const int type = atom->type[i];
+ const FFT_SCALAR lj0 = B[7*type+6];
+ const FFT_SCALAR lj1 = B[7*type+5];
+ const FFT_SCALAR lj2 = B[7*type+4];
+ const FFT_SCALAR lj3 = B[7*type+3];
+ const FFT_SCALAR lj4 = B[7*type+2];
+ const FFT_SCALAR lj5 = B[7*type+1];
+ const FFT_SCALAR lj6 = B[7*type];
+
+ const flt_t s1 = x[i][0] * hx_inv;
+ const flt_t s2 = x[i][1] * hy_inv;
+ const flt_t s3 = x[i][2] * hz_inv;
+ flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+ sf += fsf_coeff1 * sin(ffour_pi * s1);
+ sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
+ f[i][0] += lj0*particle_ekx0[i] + lj1*particle_ekx1[i] +
+ lj2*particle_ekx2[i] + lj3*particle_ekx3[i] + lj4*particle_ekx4[i] +
+ lj5*particle_ekx5[i] + lj6*particle_ekx6[i] - sf;
+
+ sf = fsf_coeff2 * sin(ftwo_pi * s2);
+ sf += fsf_coeff3 * sin(ffour_pi * s2);
+ sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
+ f[i][1] += lj0*particle_eky0[i] + lj1*particle_eky1[i] +
+ lj2*particle_eky2[i] + lj3*particle_eky3[i] + lj4*particle_eky4[i] +
+ lj5*particle_eky5[i] + lj6*particle_eky6[i] - sf;
+
+ sf = fsf_coeff4 * sin(ftwo_pi * s3);
+ sf += fsf_coeff5 * sin(ffour_pi * s3);
+ sf *= 4*lj0*lj6 + 4*lj1*lj5 + 4*lj2*lj4 + 2*lj3*lj3;
+ if (slabflag != 2)
+ f[i][2] += lj0*particle_ekz0[i] + lj1*particle_ekz1[i] +
+ lj2*particle_ekz2[i] + lj3*particle_ekz3[i] + lj4*particle_ekz4[i] +
+ lj5*particle_ekz5[i] + lj6*particle_ekz6[i] - sf;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get dispersion field & force on my particles
+ for no mixing rule and ik scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers)
+{
+
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of dispersion field on particle
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+
+ double lj;
+ int type;
+ double **x = atom->x;
+ double **f = atom->f;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshiftone = shiftone_6;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho0[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+ _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+
+ int nxsum = nx + nlower_6;
+ int nysum = ny + nlower_6;
+ int nzsum = nz + nlower_6;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho0[k] = rho6_lookup[idx][k];
+ rho1[k] = rho6_lookup[idy][k];
+ rho2[k] = rho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1 = rho_coeff_6[order_6-1][k];
+ FFT_SCALAR r2 = rho_coeff_6[order_6-1][k];
+ FFT_SCALAR r3 = rho_coeff_6[order_6-1][k];
+ for (int l = order_6-2; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1*dx;
+ r2 = rho_coeff_6[l][k] + r2*dy;
+ r3 = rho_coeff_6[l][k] + r3*dz;
+ }
+
+ rho0[k-nlower_6] = r1;
+ rho1[k-nlower_6] = r2;
+ rho2[k-nlower_6] = r3;
+ }
+ }
+
+
+ _alignvar(FFT_SCALAR ekx_arr[nsplit*INTEL_P3M_ALIGNED_MAXORDER],64);
+ _alignvar(FFT_SCALAR eky_arr[nsplit*INTEL_P3M_ALIGNED_MAXORDER],64);
+ _alignvar(FFT_SCALAR ekz_arr[nsplit*INTEL_P3M_ALIGNED_MAXORDER],64);
+
+ for (int k = 0; k < nsplit*INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ ekx_arr[k] = eky_arr[k] = ekz_arr[k] = ZEROF;
+ }
+
+ for (int k = 0; k < nsplit; k++) {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n+nzsum;
+ FFT_SCALAR z0 = rho2[n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int my = m+nysum;
+ FFT_SCALAR y0 = z0*rho1[m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l+nxsum;
+ FFT_SCALAR x0 = y0*rho0[l];
+ ekx_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l] -=
+ x0*vdx_brick_none[k][mz][my][mx];
+ eky_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l] -=
+ x0*vdy_brick_none[k][mz][my][mx];
+ ekz_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l] -=
+ x0*vdz_brick_none[k][mz][my][mx];
+ }
+ }
+ }
+ }
+
+ _alignvar(FFT_SCALAR ekx[nsplit], 64);
+ _alignvar(FFT_SCALAR eky[nsplit], 64);
+ _alignvar(FFT_SCALAR ekz[nsplit], 64);
+ for (int k = 0; k < nsplit; k++) {
+ ekx[k] = eky[k] = ekz[k] = ZEROF;
+ }
+
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ for (int k = 0; k < nsplit; k++) {
+ ekx[k] += ekx_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l];
+ eky[k] += eky_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l];
+ ekz[k] += ekz_arr[k*INTEL_P3M_ALIGNED_MAXORDER + l];
+ }
+ }
+
+ // convert E-field to force
+
+ type = atom->type[i];
+ for (int k = 0; k < nsplit; k++) {
+ lj = B[nsplit*type + k];
+ f[i][0] += lj*ekx[k];
+ f[i][1] += lj*eky[k];
+ if (slabflag != 2) f[i][2] += lj*ekz[k];
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ interpolate from grid to get dispersion field & force on my particles
+ for no mixing rule for the ad scheme
+------------------------------------------------------------------------- */
+
+template<class flt_t, class acc_t, int use_table>
+void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers)
+{
+ // loop over my charges, interpolate electric field from nearby grid points
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // (dx,dy,dz) = distance to "lower left" grid pt
+ // (mx,my,mz) = global coords of moving stencil pt
+ // ek = 3 components of dispersion field on particle
+
+ int nlocal = atom->nlocal;
+ int nthr = comm->nthreads;
+
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
+ #endif
+ {
+
+ double *prd;
+ if (triclinic == 0) prd = domain->prd;
+ else prd = domain->prd_lamda;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ const flt_t ftwo_pi = MY_PI * 2.0;
+ const flt_t ffour_pi = MY_PI * 4.0;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv_6;
+ const flt_t yi = delyinv_6;
+ const flt_t zi = delzinv_6;
+ const flt_t fshiftone = shiftone_6;
+
+ const double xprd = prd[0];
+ const double yprd = prd[1];
+ const double zprd = prd[2]*slab_volfactor;
+
+ const flt_t hx_inv = nx_pppm_6/xprd;
+ const flt_t hy_inv = ny_pppm_6/yprd;
+ const flt_t hz_inv = nz_pppm_6/zprd;
+
+ const flt_t fsf_coeff0 = sf_coeff_6[0];
+ const flt_t fsf_coeff1 = sf_coeff_6[1];
+ const flt_t fsf_coeff2 = sf_coeff_6[2];
+ const flt_t fsf_coeff3 = sf_coeff_6[3];
+ const flt_t fsf_coeff4 = sf_coeff_6[4];
+ const flt_t fsf_coeff5 = sf_coeff_6[5];
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid_6[i][0];
+ int ny = part2grid_6[i][1];
+ int nz = part2grid_6[i][2];
+ FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i][2]-lo2)*zi;
+
+ int nxsum = nx + nlower_6;
+ int nysum = ny + nlower_6;
+ int nzsum = nz + nlower_6;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho6_lookup[idx][k];
+ rho[1][k] = rho6_lookup[idy][k];
+ rho[2][k] = rho6_lookup[idz][k];
+ drho[0][k] = drho6_lookup[idx][k];
+ drho[1][k] = drho6_lookup[idy][k];
+ drho[2][k] = drho6_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower_6; k <= nupper_6; k++) {
+ FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+ dr1 = dr2 = dr3 = ZEROF;
+
+ r1 = rho_coeff_6[order_6-1][k];
+ r2 = rho_coeff_6[order_6-1][k];
+ r3 = rho_coeff_6[order_6-1][k];
+ for (int l = order_6-2; l >= 0; l--) {
+ r1 = rho_coeff_6[l][k] + r1 * dx;
+ r2 = rho_coeff_6[l][k] + r2 * dy;
+ r3 = rho_coeff_6[l][k] + r3 * dz;
+ dr1 = drho_coeff_6[l][k] + dr1 * dx;
+ dr2 = drho_coeff_6[l][k] + dr2 * dy;
+ dr3 = drho_coeff_6[l][k] + dr3 * dz;
+ }
+ rho[0][k-nlower_6] = r1;
+ rho[1][k-nlower_6] = r2;
+ rho[2][k-nlower_6] = r3;
+ drho[0][k-nlower_6] = dr1;
+ drho[1][k-nlower_6] = dr2;
+ drho[2][k-nlower_6] = dr3;
+ }
+ }
+ _alignvar(FFT_SCALAR ekx[nsplit*INTEL_P3M_ALIGNED_MAXORDER], 64);
+ _alignvar(FFT_SCALAR eky[nsplit*INTEL_P3M_ALIGNED_MAXORDER], 64);
+ _alignvar(FFT_SCALAR ekz[nsplit*INTEL_P3M_ALIGNED_MAXORDER], 64);
+
+ for (int k = 0; k < nsplit*INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ ekx[k]=eky[k]=ekz[k]=ZEROF;
+ }
+
+ for (int k = 0; k < nsplit; k++) {
+ particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order_6; n++) {
+ int mz = n + nzsum;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order_6; m++) {
+ int my = m + nysum;
+ FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+ FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+ FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l + nxsum;
+ ekx[k*INTEL_P3M_ALIGNED_MAXORDER+l] += drho[0][l] * ekx_p *
+ u_brick_none[k][mz][my][mx];
+ eky[k*INTEL_P3M_ALIGNED_MAXORDER+l] += rho[0][l] * eky_p *
+ u_brick_none[k][mz][my][mx];
+ ekz[k*INTEL_P3M_ALIGNED_MAXORDER+l] += rho[0][l] * ekz_p *
+ u_brick_none[k][mz][my][mx];
+ }
+ }
+ }
+ }
+
+ _alignvar(FFT_SCALAR ekx_tot[nsplit], 64);
+ _alignvar(FFT_SCALAR eky_tot[nsplit], 64);
+ _alignvar(FFT_SCALAR ekz_tot[nsplit], 64);
+ for (int k = 0; k < nsplit; k++) {
+ ekx_tot[k] = eky_tot[k] = ekz_tot[k] = ZEROF;
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+ for (int k = 0; k < nsplit; k++) {
+ ekx_tot[k] += ekx[k*INTEL_P3M_ALIGNED_MAXORDER+l];
+ eky_tot[k] += eky[k*INTEL_P3M_ALIGNED_MAXORDER+l];
+ ekz_tot[k] += ekz[k*INTEL_P3M_ALIGNED_MAXORDER+l];
+ }
+ }
+
+ for (int k = 0; k < nsplit; k++) {
+ ekx_tot[k] *= hx_inv;
+ eky_tot[k] *= hy_inv;
+ ekz_tot[k] *= hz_inv;
+ }
+ // convert D-field to force
+
+ const int type = atom->type[i];
+
+ const flt_t s1 = x[i][0] * hx_inv;
+ const flt_t s2 = x[i][1] * hy_inv;
+ const flt_t s3 = x[i][2] * hz_inv;
+ flt_t sf1 = fsf_coeff0 * sin(ftwo_pi * s1);
+ sf1 += fsf_coeff1 * sin(ffour_pi * s1);
+
+ flt_t sf2 = fsf_coeff2 * sin(ftwo_pi * s2);
+ sf2 += fsf_coeff3 * sin(ffour_pi * s2);
+
+ flt_t sf3 = fsf_coeff4 * sin(ftwo_pi * s3);
+ sf3 += fsf_coeff5 * sin(ffour_pi * s3);
+ for (int k = 0; k < nsplit; k++) {
+ const flt_t lj = B[nsplit*type + k];
+ const flt_t twoljsq = lj*lj * B[k] * 2;
+ flt_t sf = sf1*twoljsq;
+ f[i][0] += lj * ekx_tot[k] - sf;
+ sf = sf2*twoljsq;
+ f[i][1] += lj * eky_tot[k] - sf;
+ sf = sf3*twoljsq;
+ if (slabflag != 2) f[i][2] += lj * ekz_tot[k] - sf;
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ precompute rho coefficients as a lookup table to save time in make_rho
+ and fieldforce. Instead of doing this polynomial for every atom 6 times
+ per time step, precompute it for some number of points.
+------------------------------------------------------------------------- */
+
+void PPPMDispIntel::precompute_rho()
+{
+
+ half_rho_scale = (rho_points - 1.)/2.;
+ half_rho_scale_plus = half_rho_scale + 0.5;
+
+ for (int i = 0; i < rho_points; i++) {
+ FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k=nlower; k<=nupper;k++){
+ FFT_SCALAR r1 = ZEROF;
+ for(int l=order-1; l>=0; l--){
+ r1 = rho_coeff[l][k] + r1*dx;
+ }
+ rho_lookup[i][k-nlower] = r1;
+ }
+ for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho_lookup[i][k] = 0;
+ }
+ if (differentiation_flag == 1) {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k=nlower; k<=nupper;k++){
+ FFT_SCALAR r1 = ZEROF;
+ for(int l=order-2; l>=0; l--){
+ r1 = drho_coeff[l][k] + r1*dx;
+ }
+ drho_lookup[i][k-nlower] = r1;
+ }
+ for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ drho_lookup[i][k] = 0;
+ }
+ }
+ }
+ for (int i = 0; i < rho_points; i++) {
+ FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k=nlower_6; k<=nupper_6;k++){
+ FFT_SCALAR r1 = ZEROF;
+ for(int l=order_6-1; l>=0; l--){
+ r1 = rho_coeff_6[l][k] + r1*dx;
+ }
+ rho6_lookup[i][k-nlower_6] = r1;
+ }
+ for (int k = nupper_6-nlower_6+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho6_lookup[i][k] = 0;
+ }
+ if (differentiation_flag == 1) {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k=nlower_6; k<=nupper_6;k++){
+ FFT_SCALAR r1 = ZEROF;
+ for(int l=order_6-2; l>=0; l--){
+ r1 = drho_coeff_6[l][k] + r1*dx;
+ }
+ drho6_lookup[i][k-nlower_6] = r1;
+ }
+ for (int k = nupper_6-nlower_6+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ drho6_lookup[i][k] = 0;
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ Returns 0 if Intel optimizations for PPPM ignored due to offload
+------------------------------------------------------------------------- */
+
+#ifdef _LMP_INTEL_OFFLOAD
+int PPPMDispIntel::use_base() {
+ return _use_base;
+}
+#endif
diff --git a/src/USER-INTEL/pppm_disp_intel.h b/src/USER-INTEL/pppm_disp_intel.h
new file mode 100644
index 0000000000000000000000000000000000000000..65c43dd486ba3219c29a17fe74f82802c1784fa1
--- /dev/null
+++ b/src/USER-INTEL/pppm_disp_intel.h
@@ -0,0 +1,238 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: William McDoniel (RWTH Aachen University)
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(pppm/disp/intel,PPPMDispIntel)
+
+#else
+
+#ifndef LMP_PPPMINTEL_DISP_H
+#define LMP_PPPMINTEL_DISP_H
+
+#include "pppm_disp.h"
+#include "fix_intel.h"
+
+namespace LAMMPS_NS {
+
+ class PPPMDispIntel : public PPPMDisp {
+ public:
+ PPPMDispIntel(class LAMMPS *, int, char **);
+ virtual ~PPPMDispIntel();
+ virtual void init();
+ virtual void compute(int, int);
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ int use_base();
+ #endif
+
+ protected:
+ FixIntel *fix;
+
+ int _use_lrt;
+ FFT_SCALAR **perthread_density;
+ FFT_SCALAR *particle_ekx;
+ FFT_SCALAR *particle_eky;
+ FFT_SCALAR *particle_ekz;
+ FFT_SCALAR *particle_ekx0;
+ FFT_SCALAR *particle_eky0;
+ FFT_SCALAR *particle_ekz0;
+ FFT_SCALAR *particle_ekx1;
+ FFT_SCALAR *particle_eky1;
+ FFT_SCALAR *particle_ekz1;
+ FFT_SCALAR *particle_ekx2;
+ FFT_SCALAR *particle_eky2;
+ FFT_SCALAR *particle_ekz2;
+ FFT_SCALAR *particle_ekx3;
+ FFT_SCALAR *particle_eky3;
+ FFT_SCALAR *particle_ekz3;
+ FFT_SCALAR *particle_ekx4;
+ FFT_SCALAR *particle_eky4;
+ FFT_SCALAR *particle_ekz4;
+ FFT_SCALAR *particle_ekx5;
+ FFT_SCALAR *particle_eky5;
+ FFT_SCALAR *particle_ekz5;
+ FFT_SCALAR *particle_ekx6;
+ FFT_SCALAR *particle_eky6;
+ FFT_SCALAR *particle_ekz6;
+
+
+
+ int _use_table;
+ int rho_points;
+ FFT_SCALAR **rho_lookup;
+ FFT_SCALAR **rho6_lookup;
+ FFT_SCALAR **drho_lookup;
+ FFT_SCALAR **drho6_lookup;
+ FFT_SCALAR half_rho_scale, half_rho_scale_plus;
+
+ int _use_packing;
+
+
+ #ifdef _LMP_INTEL_OFFLOAD
+ int _use_base;
+ #endif
+
+ template<class flt_t, class acc_t>
+ void particle_map(double, double, double,
+ double, int **, int, int,
+ int, int, int,
+ int, int, int,
+ IntelBuffers<flt_t,acc_t> *buffers);
+
+ template<class flt_t, class acc_t, int use_table>
+ void make_rho_c(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void make_rho_c(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ make_rho_c<flt_t,acc_t,1>(buffers);
+ } else {
+ make_rho_c<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void make_rho_g(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void make_rho_g(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ make_rho_g<flt_t,acc_t,1>(buffers);
+ } else {
+ make_rho_g<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void make_rho_a(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void make_rho_a(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ make_rho_a<flt_t,acc_t,1>(buffers);
+ } else {
+ make_rho_a<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+
+ template<class flt_t, class acc_t, int use_table>
+ void make_rho_none(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void make_rho_none(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ make_rho_none<flt_t,acc_t,1>(buffers);
+ } else {
+ make_rho_none<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_c_ik<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_c_ik<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_c_ad<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_c_ad<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_g_ik<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_g_ik<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_g_ad<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_g_ad<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_a_ik<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_a_ik<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_a_ad<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_a_ad<flt_t,acc_t,0>(buffers);
+ }
+ }
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_none_ik<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_none_ik<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ template<class flt_t, class acc_t, int use_table>
+ void fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_none_ad<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_none_ad<flt_t,acc_t,0>(buffers);
+ }
+ }
+
+ void precompute_rho();
+
+ };
+
+}
+#endif
+#endif
+
+
diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp
index c420a23bf4234dd0e89dc4fd99df5209dcd0624a..8416b6f3a35cb74159af8131e92c5b0b04c09355 100644
--- a/src/USER-INTEL/pppm_intel.cpp
+++ b/src/USER-INTEL/pppm_intel.cpp
@@ -12,7 +12,9 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
- Contributing authors: Rodrigo Canales (RWTH Aachen University)
+ Contributing authors: William McDoniel (RWTH Aachen University)
+ Rodrigo Canales (RWTH Aachen University)
+ Markus Hoehnerbach (RWTH Aachen University)
W. Michael Brown (Intel)
------------------------------------------------------------------------- */
@@ -22,6 +24,7 @@
#include "pppm_intel.h"
#include "atom.h"
#include "error.h"
+#include "fft3d_wrap.h"
#include "gridcomm.h"
#include "math_const.h"
#include "math_special.h"
@@ -54,10 +57,37 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
PPPMIntel::PPPMIntel(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
{
suffix_flag |= Suffix::INTEL;
+
+ order = 7; //sets default stencil size to 7
+
+ perthread_density = NULL;
+ particle_ekx = particle_eky = particle_ekz = NULL;
+
+ rho_lookup = drho_lookup = NULL;
+ rho_points = 0;
+
+ vdxy_brick = vdz0_brick = NULL;
+ work3 = NULL;
+ cg_pack = NULL;
+
+ _use_table = _use_packing = _use_lrt = 0;
}
PPPMIntel::~PPPMIntel()
{
+ memory->destroy(perthread_density);
+ memory->destroy(particle_ekx);
+ memory->destroy(particle_eky);
+ memory->destroy(particle_ekz);
+
+ memory->destroy(rho_lookup);
+ memory->destroy(drho_lookup);
+
+ memory->destroy3d_offset(vdxy_brick, nzlo_out, nylo_out, 2*nxlo_out);
+ memory->destroy3d_offset(vdz0_brick, nzlo_out, nylo_out, 2*nxlo_out);
+ memory->destroy(work3);
+
+ delete cg_pack;
}
/* ----------------------------------------------------------------------
@@ -83,17 +113,64 @@ void PPPMIntel::init()
fix->kspace_init_check();
+ _use_lrt = fix->lrt();
+
+ // For vectorization, we need some padding in the end
+ // The first thread computes on the global density
+ if ((comm->nthreads > 1) && !_use_lrt) {
+ memory->destroy(perthread_density);
+ memory->create(perthread_density, comm->nthreads-1,
+ ngrid + INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmintel:perthread_density");
+ }
+
+ _use_table = fix->pppm_table();
+ if (_use_table) {
+ rho_points = 5000;
+ memory->destroy(rho_lookup);
+ memory->create(rho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmintel:rho_lookup");
+ if(differentiation_flag == 1) {
+ memory->destroy(drho_lookup);
+ memory->create(drho_lookup, rho_points, INTEL_P3M_ALIGNED_MAXORDER,
+ "pppmintel:drho_lookup");
+ }
+ precompute_rho();
+ }
+
if (order > INTEL_P3M_MAXORDER)
error->all(FLERR,"PPPM order greater than supported by USER-INTEL\n");
- /*
- if (fix->precision() == FixIntel::PREC_MODE_MIXED)
- pack_force_const(force_const_single, fix->get_mixed_buffers());
- else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
- pack_force_const(force_const_double, fix->get_double_buffers());
- else
- pack_force_const(force_const_single, fix->get_single_buffers());
- */
+ _use_packing = (order == 7) && (INTEL_VECTOR_WIDTH == 16)
+ && (sizeof(FFT_SCALAR) == sizeof(float))
+ && (differentiation_flag == 0);
+ if (_use_packing) {
+ memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out);
+ memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
+ memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
+ memory->destroy3d_offset(vdxy_brick, nzlo_out, nylo_out, 2*nxlo_out);
+ memory->create3d_offset(vdxy_brick, nzlo_out, nzhi_out+2,
+ nylo_out, nyhi_out, 2*nxlo_out, 2*nxhi_out+1,
+ "pppmintel:vdxy_brick");
+ memory->destroy3d_offset(vdz0_brick, nzlo_out, nylo_out, 2*nxlo_out);
+ memory->create3d_offset(vdz0_brick, nzlo_out, nzhi_out+2,
+ nylo_out, nyhi_out, 2*nxlo_out, 2*nxhi_out+1,
+ "pppmintel:vdz0_brick");
+ memory->destroy(work3);
+ memory->create(work3, 2*nfft_both, "pppmintel:work3");
+
+ // new communicator for the double-size bricks
+ delete cg_pack;
+ int (*procneigh)[2] = comm->procneigh;
+ cg_pack = new GridComm(lmp,world,2,0, 2*nxlo_in,2*nxhi_in+1,nylo_in,
+ nyhi_in,nzlo_in,nzhi_in, 2*nxlo_out,2*nxhi_out+1,
+ nylo_out,nyhi_out,nzlo_out,nzhi_out,
+ procneigh[0][0],procneigh[0][1],procneigh[1][0],
+ procneigh[1][1],procneigh[2][0],procneigh[2][1]);
+
+ cg_pack->ghost_notify();
+ cg_pack->setup();
+ }
}
/* ----------------------------------------------------------------------
@@ -154,8 +231,18 @@ void PPPMIntel::compute_first(int eflag, int vflag)
if (atom->nmax > nmax) {
memory->destroy(part2grid);
+ if (differentiation_flag == 1) {
+ memory->destroy(particle_ekx);
+ memory->destroy(particle_eky);
+ memory->destroy(particle_ekz);
+ }
nmax = atom->nmax;
memory->create(part2grid,nmax,3,"pppm:part2grid");
+ if (differentiation_flag == 1) {
+ memory->create(particle_ekx, nmax, "pppmintel:pekx");
+ memory->create(particle_eky, nmax, "pppmintel:peky");
+ memory->create(particle_ekz, nmax, "pppmintel:pekz");
+ }
}
// find grid points for all my particles
@@ -184,13 +271,19 @@ void PPPMIntel::compute_first(int eflag, int vflag)
// return gradients (electric fields) in 3d brick decomposition
// also performs per-atom calculations via poisson_peratom()
- poisson();
+ if (differentiation_flag == 1) poisson_ad();
+ else poisson_ik_intel();
// all procs communicate E-field values
// to fill ghost cells surrounding their 3d bricks
if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
- else cg->forward_comm(this,FORWARD_IK);
+ else {
+ if (_use_packing)
+ cg_pack->forward_comm(this,FORWARD_IK);
+ else
+ cg->forward_comm(this,FORWARD_IK);
+ }
// extra per-atom energy/virial communication
@@ -297,48 +390,60 @@ void PPPMIntel::compute_second(int eflag, int vflag)
template<class flt_t, class acc_t>
void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
{
- int nx,ny,nz;
-
ATOM_T * _noalias const x = buffers->get_x(0);
int nlocal = atom->nlocal;
+ int nthr;
+ if (_use_lrt)
+ nthr = 1;
+ else
+ nthr = comm->nthreads;
int flag = 0;
if (!ISFINITE(boxlo[0]) || !ISFINITE(boxlo[1]) || !ISFINITE(boxlo[2]))
error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
- const flt_t lo0 = boxlo[0];
- const flt_t lo1 = boxlo[1];
- const flt_t lo2 = boxlo[2];
- const flt_t xi = delxinv;
- const flt_t yi = delyinv;
- const flt_t zi = delzinv;
- const flt_t fshift = shift;
-
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned
- #pragma simd
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) reduction(+:flag) if(!_use_lrt)
#endif
- for (int i = 0; i < nlocal; i++) {
-
- // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
- // current particle coord can be outside global and local box
- // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
- nx = static_cast<int> ((x[i].x-lo0)*xi+fshift) - OFFSET;
- ny = static_cast<int> ((x[i].y-lo1)*yi+fshift) - OFFSET;
- nz = static_cast<int> ((x[i].z-lo2)*zi+fshift) - OFFSET;
-
- part2grid[i][0] = nx;
- part2grid[i][1] = ny;
- part2grid[i][2] = nz;
-
- // check that entire stencil around nx,ny,nz will fit in my 3d brick
-
- if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
- ny+nlower < nylo_out || ny+nupper > nyhi_out ||
- nz+nlower < nzlo_out || nz+nupper > nzhi_out)
- flag = 1;
+ {
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv;
+ const flt_t yi = delyinv;
+ const flt_t zi = delzinv;
+ const flt_t fshift = shift;
+
+ int iifrom, iito, tid;
+ IP_PRE_omp_range_id_align(iifrom, iito, tid, nlocal, nthr, sizeof(ATOM_T));
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma vector aligned
+ #pragma simd reduction(+:flag)
+ #endif
+ for (int i = iifrom; i < iito; i++) {
+
+ // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
+ // current particle coord can be outside global and local box
+ // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
+
+ int nx = static_cast<int> ((x[i].x-lo0)*xi+fshift) - OFFSET;
+ int ny = static_cast<int> ((x[i].y-lo1)*yi+fshift) - OFFSET;
+ int nz = static_cast<int> ((x[i].z-lo2)*zi+fshift) - OFFSET;
+
+ part2grid[i][0] = nx;
+ part2grid[i][1] = ny;
+ part2grid[i][2] = nz;
+
+ // check that entire stencil around nx,ny,nz will fit in my 3d brick
+
+ if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
+ ny+nlower < nylo_out || ny+nupper > nyhi_out ||
+ nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+ flag = 1;
+ }
}
if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
@@ -352,13 +457,11 @@ void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
in global grid
------------------------------------------------------------------------- */
-template<class flt_t, class acc_t>
+template<class flt_t, class acc_t, int use_table>
void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
{
- // clear 3d density array
-
- memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
- ngrid*sizeof(FFT_SCALAR));
+ FFT_SCALAR * _noalias global_density =
+ &(density_brick[nzlo_out][nylo_out][nxlo_out]);
// loop over my charges, add their contribution to nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@@ -368,52 +471,129 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
ATOM_T * _noalias const x = buffers->get_x(0);
flt_t * _noalias const q = buffers->get_q(0);
int nlocal = atom->nlocal;
+ int nthr;
+ if (_use_lrt)
+ nthr = 1;
+ else
+ nthr = comm->nthreads;
- const flt_t lo0 = boxlo[0];
- const flt_t lo1 = boxlo[1];
- const flt_t lo2 = boxlo[2];
- const flt_t xi = delxinv;
- const flt_t yi = delyinv;
- const flt_t zi = delzinv;
- const flt_t fshift = shift;
- const flt_t fshiftone = shiftone;
- const flt_t fdelvolinv = delvolinv;
-
- for (int i = 0; i < nlocal; i++) {
-
- int nx = part2grid[i][0];
- int ny = part2grid[i][1];
- int nz = part2grid[i][2];
- FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
- FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
- FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
-
- flt_t rho[3][INTEL_P3M_MAXORDER];
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, nlocal, global_density) if(!_use_lrt)
+ #endif
+ {
+ const int nix = nxhi_out - nxlo_out + 1;
+ const int niy = nyhi_out - nylo_out + 1;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv;
+ const flt_t yi = delyinv;
+ const flt_t zi = delzinv;
+ const flt_t fshift = shift;
+ const flt_t fshiftone = shiftone;
+ const flt_t fdelvolinv = delvolinv;
- for (int k = nlower; k <= nupper; k++) {
- FFT_SCALAR r1,r2,r3;
- r1 = r2 = r3 = ZEROF;
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+ FFT_SCALAR * _noalias my_density = tid == 0 ?
+ global_density : perthread_density[tid - 1];
+ // clear 3d density array
+ memset(my_density, 0, ngrid * sizeof(FFT_SCALAR));
+
+ for (int i = ifrom; i < ito; i++) {
+
+ int nx = part2grid[i][0];
+ int ny = part2grid[i][1];
+ int nz = part2grid[i][2];
+
+ int nysum = nlower + ny - nylo_out;
+ int nxsum = nlower + nx - nxlo_out;
+ int nzsum = (nlower + nz - nzlo_out)*nix*niy + nysum*nix + nxsum;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho_lookup[idx][k];
+ rho[1][k] = rho_lookup[idy][k];
+ rho[2][k] = rho_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower; k <= nupper; k++) {
+ FFT_SCALAR r1,r2,r3;
+ r1 = r2 = r3 = ZEROF;
+
+ for (int l = order-1; l >= 0; l--) {
+ r1 = rho_coeff[l][k] + r1*dx;
+ r2 = rho_coeff[l][k] + r2*dy;
+ r3 = rho_coeff[l][k] + r3*dz;
+ }
+ rho[0][k-nlower] = r1;
+ rho[1][k-nlower] = r2;
+ rho[2][k-nlower] = r3;
+ }
+ }
- for (int l = order-1; l >= 0; l--) {
- r1 = rho_coeff[l][k] + r1*dx;
- r2 = rho_coeff[l][k] + r2*dy;
- r3 = rho_coeff[l][k] + r3*dz;
+ FFT_SCALAR z0 = fdelvolinv * q[i];
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order; n++) {
+ int mz = n*nix*niy + nzsum;
+ FFT_SCALAR y0 = z0*rho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order; m++) {
+ int mzy = m*nix + mz;
+ FFT_SCALAR x0 = y0*rho[1][m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mzyx = l + mzy;
+ my_density[mzyx] += x0*rho[0][l];
+ }
+ }
}
- rho[0][k-nlower] = r1;
- rho[1][k-nlower] = r2;
- rho[2][k-nlower] = r3;
}
+ }
- FFT_SCALAR z0 = fdelvolinv * q[i];
- for (int n = nlower; n <= nupper; n++) {
- int mz = n+nz;
- FFT_SCALAR y0 = z0*rho[2][n-nlower];
- for (int m = nlower; m <= nupper; m++) {
- int my = m+ny;
- FFT_SCALAR x0 = y0*rho[1][m-nlower];
- for (int l = nlower; l <= nupper; l++) {
- int mx = l+nx;
- density_brick[mz][my][mx] += x0*rho[0][l-nlower];
+ // reduce all the perthread_densities into global_density
+ if (nthr > 1) {
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nthr, global_density) if(!_use_lrt)
+ #endif
+ {
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, ngrid, nthr);
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ for(int j = 1; j < nthr; j++) {
+ global_density[i] += perthread_density[j-1][i];
}
}
}
@@ -424,7 +604,7 @@ void PPPMIntel::make_rho(IntelBuffers<flt_t,acc_t> *buffers)
interpolate from grid to get electric field & force on my particles for ik
------------------------------------------------------------------------- */
-template<class flt_t, class acc_t>
+template<class flt_t, class acc_t, int use_table, int use_packing>
void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
{
// loop over my charges, interpolate electric field from nearby grid points
@@ -437,68 +617,151 @@ void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
flt_t * _noalias const q = buffers->get_q(0);
FORCE_T * _noalias const f = buffers->get_f();
int nlocal = atom->nlocal;
+ int nthr;
+ if (_use_lrt)
+ nthr = 1;
+ else
+ nthr = comm->nthreads;
- const flt_t lo0 = boxlo[0];
- const flt_t lo1 = boxlo[1];
- const flt_t lo2 = boxlo[2];
- const flt_t xi = delxinv;
- const flt_t yi = delyinv;
- const flt_t zi = delzinv;
- const flt_t fshiftone = shiftone;
- const flt_t fqqrd2es = qqrd2e * scale;
-
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned nontemporal
- #pragma simd
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
#endif
- for (int i = 0; i < nlocal; i++) {
- int nx = part2grid[i][0];
- int ny = part2grid[i][1];
- int nz = part2grid[i][2];
- FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
- FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
- FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
-
- flt_t rho[3][INTEL_P3M_MAXORDER];
-
- for (int k = nlower; k <= nupper; k++) {
- FFT_SCALAR r1 = rho_coeff[order-1][k];
- FFT_SCALAR r2 = rho_coeff[order-1][k];
- FFT_SCALAR r3 = rho_coeff[order-1][k];
- for (int l = order-2; l >= 0; l--) {
- r1 = rho_coeff[l][k] + r1*dx;
- r2 = rho_coeff[l][k] + r2*dy;
- r3 = rho_coeff[l][k] + r3*dz;
+ {
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv;
+ const flt_t yi = delyinv;
+ const flt_t zi = delzinv;
+ const flt_t fshiftone = shiftone;
+ const flt_t fqqrd2es = qqrd2e * scale;
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho0[2 * INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t rho1[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+ _alignvar(flt_t rho2[INTEL_P3M_ALIGNED_MAXORDER] , 64)= {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid[i][0];
+ int ny = part2grid[i][1];
+ int nz = part2grid[i][2];
+
+ int nxsum = (use_packing ? 2 : 1) * (nx + nlower);
+ int nysum = ny + nlower;
+ int nzsum = nz + nlower;;
+
+ FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ if (use_packing) {
+ rho0[2 * k] = rho_lookup[idx][k];
+ rho0[2 * k + 1] = rho_lookup[idx][k];
+ } else {
+ rho0[k] = rho_lookup[idx][k];
+ }
+ rho1[k] = rho_lookup[idy][k];
+ rho2[k] = rho_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower; k <= nupper; k++) {
+ FFT_SCALAR r1 = rho_coeff[order-1][k];
+ FFT_SCALAR r2 = rho_coeff[order-1][k];
+ FFT_SCALAR r3 = rho_coeff[order-1][k];
+ for (int l = order-2; l >= 0; l--) {
+ r1 = rho_coeff[l][k] + r1*dx;
+ r2 = rho_coeff[l][k] + r2*dy;
+ r3 = rho_coeff[l][k] + r3*dz;
+ }
+ if (use_packing) {
+ rho0[2 * (k-nlower)] = r1;
+ rho0[2 * (k-nlower) + 1] = r1;
+ } else {
+ rho0[k-nlower] = r1;
+ }
+ rho1[k-nlower] = r2;
+ rho2[k-nlower] = r3;
+ }
}
- rho[0][k-nlower] = r1;
- rho[1][k-nlower] = r2;
- rho[2][k-nlower] = r3;
- }
- FFT_SCALAR ekx, eky, ekz;
- ekx = eky = ekz = ZEROF;
- for (int n = nlower; n <= nupper; n++) {
- int mz = n+nz;
- FFT_SCALAR z0 = rho[2][n-nlower];
- for (int m = nlower; m <= nupper; m++) {
- int my = m+ny;
- FFT_SCALAR y0 = z0*rho[1][m-nlower];
- for (int l = nlower; l <= nupper; l++) {
- int mx = l+nx;
- FFT_SCALAR x0 = y0*rho[0][l-nlower];
- ekx -= x0*vdx_brick[mz][my][mx];
- eky -= x0*vdy_brick[mz][my][mx];
- ekz -= x0*vdz_brick[mz][my][mx];
+ _alignvar(FFT_SCALAR ekx_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz_arr[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekxy_arr[2 * INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz0_arr[2 * INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order; n++) {
+ int mz = n+nzsum;
+ FFT_SCALAR z0 = rho2[n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order; m++) {
+ int my = m+nysum;
+ FFT_SCALAR y0 = z0*rho1[m];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < (use_packing ? 2 : 1) *
+ INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l+nxsum;
+ FFT_SCALAR x0 = y0*rho0[l];
+ if (use_packing) {
+ ekxy_arr[l] -= x0*vdxy_brick[mz][my][mx];
+ ekz0_arr[l] -= x0*vdz0_brick[mz][my][mx];
+ } else {
+ ekx_arr[l] -= x0*vdx_brick[mz][my][mx];
+ eky_arr[l] -= x0*vdy_brick[mz][my][mx];
+ ekz_arr[l] -= x0*vdz_brick[mz][my][mx];
+ }
+ }
+ }
+ }
+
+ FFT_SCALAR ekx, eky, ekz;
+ ekx = eky = ekz = ZEROF;
+
+ if (use_packing) {
+ for (int l = 0; l < 2*INTEL_P3M_ALIGNED_MAXORDER; l += 2) {
+ ekx += ekxy_arr[l];
+ eky += ekxy_arr[l+1];
+ ekz += ekz0_arr[l];
+ }
+ } else {
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ ekx += ekx_arr[l];
+ eky += eky_arr[l];
+ ekz += ekz_arr[l];
}
}
- }
- // convert E-field to force
+ // convert E-field to force
- const flt_t qfactor = fqqrd2es * q[i];
- f[i].x += qfactor*ekx;
- f[i].y += qfactor*eky;
- if (slabflag != 2) f[i].z += qfactor*ekz;
+ const flt_t qfactor = fqqrd2es * q[i];
+ f[i].x += qfactor*ekx;
+ f[i].y += qfactor*eky;
+ if (slabflag != 2) f[i].z += qfactor*ekz;
+ }
}
}
@@ -506,7 +769,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers)
interpolate from grid to get electric field & force on my particles for ad
------------------------------------------------------------------------- */
-template<class flt_t, class acc_t>
+template<class flt_t, class acc_t, int use_table>
void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
{
// loop over my charges, interpolate electric field from nearby grid points
@@ -519,118 +782,434 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
const flt_t * _noalias const q = buffers->get_q(0);
FORCE_T * _noalias const f = buffers->get_f();
int nlocal = atom->nlocal;
+ int nthr;
+ if (_use_lrt)
+ nthr = 1;
+ else
+ nthr = comm->nthreads;
+
+ FFT_SCALAR * _noalias const particle_ekx = this->particle_ekx;
+ FFT_SCALAR * _noalias const particle_eky = this->particle_eky;
+ FFT_SCALAR * _noalias const particle_ekz = this->particle_ekz;
- const flt_t ftwo_pi = MY_PI * 2.0;
- const flt_t ffour_pi = MY_PI * 4.0;
-
- const flt_t lo0 = boxlo[0];
- const flt_t lo1 = boxlo[1];
- const flt_t lo2 = boxlo[2];
- const flt_t xi = delxinv;
- const flt_t yi = delyinv;
- const flt_t zi = delzinv;
- const flt_t fshiftone = shiftone;
- const flt_t fqqrd2es = qqrd2e * scale;
-
- const double *prd = domain->prd;
- const double xprd = prd[0];
- const double yprd = prd[1];
- const double zprd = prd[2];
-
- const flt_t hx_inv = nx_pppm/xprd;
- const flt_t hy_inv = ny_pppm/yprd;
- const flt_t hz_inv = nz_pppm/zprd;
-
- const flt_t fsf_coeff0 = sf_coeff[0];
- const flt_t fsf_coeff1 = sf_coeff[1];
- const flt_t fsf_coeff2 = sf_coeff[2];
- const flt_t fsf_coeff3 = sf_coeff[3];
- const flt_t fsf_coeff4 = sf_coeff[4];
- const flt_t fsf_coeff5 = sf_coeff[5];
-
- #if defined(LMP_SIMD_COMPILER)
- #pragma vector aligned nontemporal
- #pragma simd
+ #if defined(_OPENMP)
+ #pragma omp parallel default(none) \
+ shared(nlocal, nthr) if(!_use_lrt)
#endif
- for (int i = 0; i < nlocal; i++) {
- int nx = part2grid[i][0];
- int ny = part2grid[i][1];
- int nz = part2grid[i][2];
- FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
- FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
- FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
-
- flt_t rho[3][INTEL_P3M_MAXORDER];
- flt_t drho[3][INTEL_P3M_MAXORDER];
-
- for (int k = nlower; k <= nupper; k++) {
- FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
- dr1 = dr2 = dr3 = ZEROF;
-
- r1 = rho_coeff[order-1][k];
- r2 = rho_coeff[order-1][k];
- r3 = rho_coeff[order-1][k];
- for (int l = order-2; l >= 0; l--) {
- r1 = rho_coeff[l][k] + r1 * dx;
- r2 = rho_coeff[l][k] + r2 * dy;
- r3 = rho_coeff[l][k] + r3 * dz;
- dr1 = drho_coeff[l][k] + dr1 * dx;
- dr2 = drho_coeff[l][k] + dr2 * dy;
- dr3 = drho_coeff[l][k] + dr3 * dz;
+ {
+ const flt_t ftwo_pi = MY_PI * 2.0;
+ const flt_t ffour_pi = MY_PI * 4.0;
+
+ const flt_t lo0 = boxlo[0];
+ const flt_t lo1 = boxlo[1];
+ const flt_t lo2 = boxlo[2];
+ const flt_t xi = delxinv;
+ const flt_t yi = delyinv;
+ const flt_t zi = delzinv;
+ const flt_t fshiftone = shiftone;
+ const flt_t fqqrd2es = qqrd2e * scale;
+
+ const double *prd = domain->prd;
+ const double xprd = prd[0];
+ const double yprd = prd[1];
+ const double zprd = prd[2];
+
+ const flt_t hx_inv = nx_pppm/xprd;
+ const flt_t hy_inv = ny_pppm/yprd;
+ const flt_t hz_inv = nz_pppm/zprd;
+
+ const flt_t fsf_coeff0 = sf_coeff[0];
+ const flt_t fsf_coeff1 = sf_coeff[1];
+ const flt_t fsf_coeff2 = sf_coeff[2];
+ const flt_t fsf_coeff3 = sf_coeff[3];
+ const flt_t fsf_coeff4 = sf_coeff[4];
+ const flt_t fsf_coeff5 = sf_coeff[5];
+
+ int ifrom, ito, tid;
+ IP_PRE_omp_range_id(ifrom, ito, tid, nlocal, nthr);
+
+ _alignvar(flt_t rho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(flt_t drho[3][INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ for (int i = ifrom; i < ito; i++) {
+ int nx = part2grid[i][0];
+ int ny = part2grid[i][1];
+ int nz = part2grid[i][2];
+ FFT_SCALAR dx = nx+fshiftone - (x[i].x-lo0)*xi;
+ FFT_SCALAR dy = ny+fshiftone - (x[i].y-lo1)*yi;
+ FFT_SCALAR dz = nz+fshiftone - (x[i].z-lo2)*zi;
+
+ int nxsum = nx + nlower;
+ int nysum = ny + nlower;
+ int nzsum = nz + nlower;
+
+ if (use_table) {
+ dx = dx*half_rho_scale + half_rho_scale_plus;
+ int idx = dx;
+ dy = dy*half_rho_scale + half_rho_scale_plus;
+ int idy = dy;
+ dz = dz*half_rho_scale + half_rho_scale_plus;
+ int idz = dz;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k = 0; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho[0][k] = rho_lookup[idx][k];
+ rho[1][k] = rho_lookup[idy][k];
+ rho[2][k] = rho_lookup[idz][k];
+ drho[0][k] = drho_lookup[idx][k];
+ drho[1][k] = drho_lookup[idy][k];
+ drho[2][k] = drho_lookup[idz][k];
+ }
+ } else {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k = nlower; k <= nupper; k++) {
+ FFT_SCALAR r1,r2,r3,dr1,dr2,dr3;
+ dr1 = dr2 = dr3 = ZEROF;
+
+ r1 = rho_coeff[order-1][k];
+ r2 = rho_coeff[order-1][k];
+ r3 = rho_coeff[order-1][k];
+ for (int l = order-2; l >= 0; l--) {
+ r1 = rho_coeff[l][k] + r1 * dx;
+ r2 = rho_coeff[l][k] + r2 * dy;
+ r3 = rho_coeff[l][k] + r3 * dz;
+ dr1 = drho_coeff[l][k] + dr1 * dx;
+ dr2 = drho_coeff[l][k] + dr2 * dy;
+ dr3 = drho_coeff[l][k] + dr3 * dz;
+ }
+ rho[0][k-nlower] = r1;
+ rho[1][k-nlower] = r2;
+ rho[2][k-nlower] = r3;
+ drho[0][k-nlower] = dr1;
+ drho[1][k-nlower] = dr2;
+ drho[2][k-nlower] = dr3;
+ }
+ }
+
+ _alignvar(FFT_SCALAR ekx[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR eky[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+ _alignvar(FFT_SCALAR ekz[INTEL_P3M_ALIGNED_MAXORDER], 64) = {0};
+
+ particle_ekx[i] = particle_eky[i] = particle_ekz[i] = ZEROF;
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int n = 0; n < order; n++) {
+ int mz = n + nzsum;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma loop_count=7
+ #endif
+ for (int m = 0; m < order; m++) {
+ int my = m + nysum;
+ FFT_SCALAR ekx_p = rho[1][m] * rho[2][n];
+ FFT_SCALAR eky_p = drho[1][m] * rho[2][n];
+ FFT_SCALAR ekz_p = rho[1][m] * drho[2][n];
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++) {
+ int mx = l + nxsum;
+ ekx[l] += drho[0][l] * ekx_p * u_brick[mz][my][mx];
+ eky[l] += rho[0][l] * eky_p * u_brick[mz][my][mx];
+ ekz[l] += rho[0][l] * ekz_p * u_brick[mz][my][mx];
+ }
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int l = 0; l < INTEL_P3M_ALIGNED_MAXORDER; l++){
+ particle_ekx[i] += ekx[l];
+ particle_eky[i] += eky[l];
+ particle_ekz[i] += ekz[l];
+ }
+ }
+
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int i = ifrom; i < ito; i++) {
+ particle_ekx[i] *= hx_inv;
+ particle_eky[i] *= hy_inv;
+ particle_ekz[i] *= hz_inv;
+
+ // convert E-field to force
+
+ const flt_t qfactor = fqqrd2es * q[i];
+ const flt_t twoqsq = (flt_t)2.0 * q[i] * q[i];
+
+ const flt_t s1 = x[i].x * hx_inv;
+ const flt_t s2 = x[i].y * hy_inv;
+ const flt_t s3 = x[i].z * hz_inv;
+ flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
+ sf += fsf_coeff1 * sin(ffour_pi * s1);
+ sf *= twoqsq;
+ f[i].x += qfactor * particle_ekx[i] - fqqrd2es * sf;
+
+ sf = fsf_coeff2 * sin(ftwo_pi * s2);
+ sf += fsf_coeff3 * sin(ffour_pi * s2);
+ sf *= twoqsq;
+ f[i].y += qfactor * particle_eky[i] - fqqrd2es * sf;
+
+ sf = fsf_coeff4 * sin(ftwo_pi * s3);
+ sf += fsf_coeff5 * sin(ffour_pi * s3);
+ sf *= twoqsq;
+
+ if (slabflag != 2) f[i].z += qfactor * particle_ekz[i] - fqqrd2es * sf;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ FFT-based Poisson solver for ik
+ Does special things for packing mode to avoid repeated copies
+------------------------------------------------------------------------- */
+
+void PPPMIntel::poisson_ik_intel()
+{
+ if (_use_packing == 0) {
+ poisson_ik();
+ return;
+ }
+
+ int i,j,k,n;
+ double eng;
+
+ // transform charge density (r -> k)
+
+ n = 0;
+ for (i = 0; i < nfft; i++) {
+ work1[n++] = density_fft[i];
+ work1[n++] = ZEROF;
+ }
+
+ fft1->compute(work1,work1,1);
+
+ // global energy and virial contribution
+
+ double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
+ double s2 = scaleinv*scaleinv;
+
+ if (eflag_global || vflag_global) {
+ if (vflag_global) {
+ n = 0;
+ for (i = 0; i < nfft; i++) {
+ eng = s2 * greensfn[i] * (work1[n]*work1[n] +
+ work1[n+1]*work1[n+1]);
+ for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
+ if (eflag_global) energy += eng;
+ n += 2;
+ }
+ } else {
+ n = 0;
+ for (i = 0; i < nfft; i++) {
+ energy +=
+ s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
+ n += 2;
}
- rho[0][k-nlower] = r1;
- rho[1][k-nlower] = r2;
- rho[2][k-nlower] = r3;
- drho[0][k-nlower] = dr1;
- drho[1][k-nlower] = dr2;
- drho[2][k-nlower] = dr3;
}
+ }
+
+ // scale by 1/total-grid-pts to get rho(k)
+ // multiply by Green's function to get V(k)
+
+ n = 0;
+ for (i = 0; i < nfft; i++) {
+ work1[n++] *= scaleinv * greensfn[i];
+ work1[n++] *= scaleinv * greensfn[i];
+ }
+
+ // extra FFTs for per-atom energy/virial
+
+ if (evflag_atom) poisson_peratom();
+
+ // triclinic system
+
+ if (triclinic) {
+ poisson_ik_triclinic();
+ return;
+ }
+
+ // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+ // FFT leaves data in 3d brick decomposition
+ // copy it into inner portion of vdx,vdy,vdz arrays
+
+ // x direction gradient
+ n = 0;
+ for (k = nzlo_fft; k <= nzhi_fft; k++)
+ for (j = nylo_fft; j <= nyhi_fft; j++)
+ for (i = nxlo_fft; i <= nxhi_fft; i++) {
+ work2[n] = fkx[i]*work1[n+1];
+ work2[n+1] = -fkx[i]*work1[n];
+ n += 2;
+ }
+
+ fft2->compute(work2,work2,-1);
+
+ // y direction gradient
+
+ n = 0;
+ for (k = nzlo_fft; k <= nzhi_fft; k++)
+ for (j = nylo_fft; j <= nyhi_fft; j++)
+ for (i = nxlo_fft; i <= nxhi_fft; i++) {
+ work3[n] = fky[j]*work1[n+1];
+ work3[n+1] = -fky[j]*work1[n];
+ n += 2;
+ }
+
+ fft2->compute(work3,work3,-1);
+
+ n = 0;
+ for (k = nzlo_in; k <= nzhi_in; k++)
+ for (j = nylo_in; j <= nyhi_in; j++)
+ for (i = nxlo_in; i <= nxhi_in; i++) {
+ vdxy_brick[k][j][2*i] = work2[n];
+ vdxy_brick[k][j][2*i+1] = work3[n];
+ n += 2;
+ }
+
+ // z direction gradient
- FFT_SCALAR ekx, eky, ekz;
- ekx = eky = ekz = ZEROF;
- for (int n = nlower; n <= nupper; n++) {
- int mz = n+nz;
- for (int m = nlower; m <= nupper; m++) {
- int my = m+ny;
- FFT_SCALAR ekx_p = rho[1][m-nlower] * rho[2][n-nlower];
- FFT_SCALAR eky_p = drho[1][m-nlower] * rho[2][n-nlower];
- FFT_SCALAR ekz_p = rho[1][m-nlower] * drho[2][n-nlower];
- for (int l = nlower; l <= nupper; l++) {
- int mx = l+nx;
- ekx += drho[0][l-nlower] * ekx_p * u_brick[mz][my][mx];
- eky += rho[0][l-nlower] * eky_p * u_brick[mz][my][mx];
- ekz += rho[0][l-nlower] * ekz_p * u_brick[mz][my][mx];
+ n = 0;
+ for (k = nzlo_fft; k <= nzhi_fft; k++)
+ for (j = nylo_fft; j <= nyhi_fft; j++)
+ for (i = nxlo_fft; i <= nxhi_fft; i++) {
+ work2[n] = fkz[k]*work1[n+1];
+ work2[n+1] = -fkz[k]*work1[n];
+ n += 2;
+ }
+
+ fft2->compute(work2,work2,-1);
+
+ n = 0;
+ for (k = nzlo_in; k <= nzhi_in; k++)
+ for (j = nylo_in; j <= nyhi_in; j++)
+ for (i = nxlo_in; i <= nxhi_in; i++) {
+ vdz0_brick[k][j][2*i] = work2[n];
+ vdz0_brick[k][j][2*i+1] = 0.;
+ n += 2;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ precompute rho coefficients as a lookup table to save time in make_rho
+ and fieldforce. Instead of doing this polynomial for every atom 6 times
+ per time step, precompute it for some number of points.
+------------------------------------------------------------------------- */
+
+void PPPMIntel::precompute_rho()
+{
+
+ half_rho_scale = (rho_points - 1.)/2.;
+ half_rho_scale_plus = half_rho_scale + 0.5;
+
+ for (int i = 0; i < rho_points; i++) {
+ FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for (int k=nlower; k<=nupper;k++){
+ FFT_SCALAR r1 = ZEROF;
+ for(int l=order-1; l>=0; l--){
+ r1 = rho_coeff[l][k] + r1*dx;
+ }
+ rho_lookup[i][k-nlower] = r1;
+ }
+ for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ rho_lookup[i][k] = 0;
+ }
+ if (differentiation_flag == 1) {
+ #if defined(LMP_SIMD_COMPILER)
+ #pragma simd
+ #endif
+ for(int k=nlower; k<=nupper;k++){
+ FFT_SCALAR r1 = ZEROF;
+ for(int l=order-2; l>=0; l--){
+ r1 = drho_coeff[l][k] + r1*dx;
}
+ drho_lookup[i][k-nlower] = r1;
+ }
+ for (int k = nupper-nlower+1; k < INTEL_P3M_ALIGNED_MAXORDER; k++) {
+ drho_lookup[i][k] = 0;
}
}
- ekx *= hx_inv;
- eky *= hy_inv;
- ekz *= hz_inv;
+ }
+}
- // convert E-field to force
+/* ----------------------------------------------------------------------
+ pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
- const flt_t qfactor = fqqrd2es * q[i];
- const flt_t twoqsq = (flt_t)2.0 * q[i] * q[i];
+void PPPMIntel::pack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+ int n = 0;
+
+ if ((flag == FORWARD_IK) && _use_packing) {
+ FFT_SCALAR *xsrc = &vdxy_brick[nzlo_out][nylo_out][2*nxlo_out];
+ FFT_SCALAR *zsrc = &vdz0_brick[nzlo_out][nylo_out][2*nxlo_out];
+ for (int i = 0; i < nlist; i++) {
+ buf[n++] = xsrc[list[i]];
+ buf[n++] = zsrc[list[i]];
+ }
+ } else {
+ PPPM::pack_forward(flag, buf, nlist, list);
+ }
+}
- const flt_t s1 = x[i].x * hx_inv;
- const flt_t s2 = x[i].y * hy_inv;
- const flt_t s3 = x[i].z * hz_inv;
- flt_t sf = fsf_coeff0 * sin(ftwo_pi * s1);
- sf += fsf_coeff1 * sin(ffour_pi * s1);
- sf *= twoqsq;
- f[i].x += qfactor * ekx - fqqrd2es * sf;
+/* ----------------------------------------------------------------------
+ unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
- sf = fsf_coeff2 * sin(ftwo_pi * s2);
- sf += fsf_coeff3 * sin(ffour_pi * s2);
- sf *= twoqsq;
- f[i].y += qfactor * eky - fqqrd2es * sf;
+void PPPMIntel::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
+{
+ int n = 0;
+
+ if ((flag == FORWARD_IK) && _use_packing) {
+ FFT_SCALAR *xdest = &vdxy_brick[nzlo_out][nylo_out][2*nxlo_out];
+ FFT_SCALAR *zdest = &vdz0_brick[nzlo_out][nylo_out][2*nxlo_out];
+ for (int i = 0; i < nlist; i++) {
+ xdest[list[i]] = buf[n++];
+ zdest[list[i]] = buf[n++];
+ }
+ } else {
+ PPPM::unpack_forward(flag, buf, nlist, list);
+ }
+}
- sf = fsf_coeff4 * sin(ftwo_pi * s3);
- sf += fsf_coeff5 * sin(ffour_pi * s3);
- sf *= twoqsq;
+/* ----------------------------------------------------------------------
+ memory usage of local arrays
+------------------------------------------------------------------------- */
- if (slabflag != 2) f[i].z += qfactor * ekz - fqqrd2es * sf;
+double PPPMIntel::memory_usage()
+{
+ double bytes = PPPM::memory_usage();
+ if ((comm->nthreads > 1) && !_use_lrt) {
+ bytes += (comm->nthreads - 1) * (ngrid + INTEL_P3M_ALIGNED_MAXORDER) *
+ sizeof(FFT_SCALAR);
+ }
+ if (differentiation_flag == 1) {
+ bytes += 3 * nmax * sizeof(FFT_SCALAR);
+ }
+ if (_use_table) {
+ bytes += rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
+ if (differentiation_flag == 1) {
+ bytes += rho_points * INTEL_P3M_ALIGNED_MAXORDER * sizeof(FFT_SCALAR);
+ }
+ }
+ if (_use_packing) {
+ bytes += 2 * (nzhi_out + 2 - nzlo_out + 1) * (nyhi_out - nylo_out + 1)
+ * (2 * nxhi_out + 1 - 2 * nxlo_out + 1) * sizeof(FFT_SCALAR);
+ bytes -= 3 * (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1)
+ * (nzhi_out - nzlo_out + 1) * sizeof(FFT_SCALAR);
+ bytes += 2 * nfft_both * sizeof(FFT_SCALAR);
+ bytes += cg_pack->memory_usage();
}
+ return bytes;
}
/* ----------------------------------------------------------------------
@@ -640,13 +1219,16 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
void PPPMIntel::pack_buffers()
{
fix->start_watch(TIME_PACK);
+ int packthreads;
+ if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;
+ else packthreads = 1;
#if defined(_OPENMP)
- #pragma omp parallel default(none)
+ #pragma omp parallel if(packthreads > 1)
#endif
{
int ifrom, ito, tid;
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal+atom->nghost,
- comm->nthreads,
+ packthreads,
sizeof(IntelBuffers<float,double>::atom_t));
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
fix->get_mixed_buffers()->thr_pack(ifrom,ito,1);
diff --git a/src/USER-INTEL/pppm_intel.h b/src/USER-INTEL/pppm_intel.h
index 40669a55616a2d2437dfddf47bdbed8de934fde1..e152486b29b38e2a9cfd279089dd54d06b8465e3 100644
--- a/src/USER-INTEL/pppm_intel.h
+++ b/src/USER-INTEL/pppm_intel.h
@@ -1,4 +1,4 @@
-/* -*- c++ -*- ----------------------------------------------------------
+/* *- c++ -*- -----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@@ -12,7 +12,9 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
- Contributing authors: Rodrigo Canales (RWTH Aachen University)
+ Contributing authors: William McDoniel (RWTH Aachen University)
+ Rodrigo Canales (RWTH Aachen University)
+ Markus Hoehnerbach (RWTH Aachen University)
W. Michael Brown (Intel)
------------------------------------------------------------------------- */
@@ -36,6 +38,9 @@ class PPPMIntel : public PPPM {
virtual ~PPPMIntel();
virtual void init();
virtual void compute(int, int);
+ virtual void pack_forward(int, FFT_SCALAR *, int, int *);
+ virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
+ virtual double memory_usage();
void compute_first(int, int);
void compute_second(int, int);
void pack_buffers();
@@ -47,18 +52,74 @@ class PPPMIntel : public PPPM {
protected:
FixIntel *fix;
+ int _use_lrt;
+ FFT_SCALAR **perthread_density;
+ FFT_SCALAR *particle_ekx;
+ FFT_SCALAR *particle_eky;
+ FFT_SCALAR *particle_ekz;
+
+ int _use_table;
+ int rho_points;
+ FFT_SCALAR **rho_lookup;
+ FFT_SCALAR **drho_lookup;
+ FFT_SCALAR half_rho_scale, half_rho_scale_plus;
+
+ int _use_packing;
+ FFT_SCALAR ***vdxy_brick;
+ FFT_SCALAR ***vdz0_brick;
+ FFT_SCALAR *work3;
+ class GridComm *cg_pack;
+
#ifdef _LMP_INTEL_OFFLOAD
int _use_base;
#endif
+ template<class flt_t, class acc_t>
+ void test_function(IntelBuffers<flt_t,acc_t> *buffers);
+
+
+ void precompute_rho();
template<class flt_t, class acc_t>
void particle_map(IntelBuffers<flt_t,acc_t> *buffers);
- template<class flt_t, class acc_t>
+ template<class flt_t, class acc_t, int use_table>
void make_rho(IntelBuffers<flt_t,acc_t> *buffers);
template<class flt_t, class acc_t>
+ void make_rho(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ make_rho<flt_t,acc_t,1>(buffers);
+ } else {
+ make_rho<flt_t,acc_t,0>(buffers);
+ }
+ }
+ void poisson_ik_intel();
+ template<class flt_t, class acc_t, int use_table, int use_packing>
void fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers);
template<class flt_t, class acc_t>
+ void fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ if (_use_packing == 1) {
+ fieldforce_ik<flt_t, acc_t, 1, 1>(buffers);
+ } else {
+ fieldforce_ik<flt_t, acc_t, 1, 0>(buffers);
+ }
+ } else {
+ if (_use_packing == 1) {
+ fieldforce_ik<flt_t, acc_t, 0, 1>(buffers);
+ } else {
+ fieldforce_ik<flt_t, acc_t, 0, 0>(buffers);
+ }
+ }
+ }
+ template<class flt_t, class acc_t, int use_table>
void fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers);
+ template<class flt_t, class acc_t>
+ void fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers) {
+ if (_use_table == 1) {
+ fieldforce_ad<flt_t,acc_t,1>(buffers);
+ } else {
+ fieldforce_ad<flt_t,acc_t,0>(buffers);
+ }
+ }
};
}
diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp
index afb7852f983d16ac75ca949fadd9007950e324bd..81f458614372cca3a6d1e74a5544db263ac60b67 100644
--- a/src/USER-INTEL/verlet_lrt_intel.cpp
+++ b/src/USER-INTEL/verlet_lrt_intel.cpp
@@ -51,7 +51,7 @@ VerletLRTIntel::VerletLRTIntel(LAMMPS *lmp, int narg, char **arg) :
/* ---------------------------------------------------------------------- */
-VerletLRTIntel::~VerletLRTIntel()
+VerletLRTIntel::~VerletLRTIntel()
{
#if defined(_LMP_INTEL_LRT_PTHREAD)
pthread_mutex_destroy(&_kmutex);
@@ -67,10 +67,10 @@ void VerletLRTIntel::init()
Verlet::init();
_intel_kspace = (PPPMIntel*)(force->kspace_match("pppm/intel", 0));
-
+
#ifdef LMP_INTEL_NOLRT
- error->all(FLERR,
- "LRT otion for Intel package disabled at compile time");
+ error->all(FLERR,
+ "LRT otion for Intel package disabled at compile time");
#endif
}
@@ -78,17 +78,17 @@ void VerletLRTIntel::init()
setup before run
------------------------------------------------------------------------- */
-void VerletLRTIntel::setup()
+void VerletLRTIntel::setup(int flag)
{
if (_intel_kspace == 0) {
- Verlet::setup();
+ Verlet::setup(flag);
return;
- }
+ }
#ifdef _LMP_INTEL_OFFLOAD
if (_intel_kspace->use_base()) {
_intel_kspace = 0;
- Verlet::setup();
+ Verlet::setup(flag);
return;
}
#endif
@@ -154,15 +154,15 @@ void VerletLRTIntel::setup()
_intel_kspace->setup();
#if defined(_LMP_INTEL_LRT_PTHREAD)
- pthread_create(&_kspace_thread, &_kspace_attr,
- &VerletLRTIntel::k_launch_loop, this);
+ pthread_create(&_kspace_thread, &_kspace_attr,
+ &VerletLRTIntel::k_launch_loop, this);
#elif defined(_LMP_INTEL_LRT_11)
std::thread kspace_thread;
- if (kspace_compute_flag)
- _kspace_thread=std::thread([=]{ _intel_kspace->compute_first(eflag,
+ if (kspace_compute_flag)
+ _kspace_thread=std::thread([=]{ _intel_kspace->compute_first(eflag,
vflag); });
- else
- _kspace_thread=std::thread([=]{ _intel_kspace->compute_dummy(eflag,
+ else
+ _kspace_thread=std::thread([=]{ _intel_kspace->compute_dummy(eflag,
vflag); });
#endif
@@ -297,8 +297,8 @@ void VerletLRTIntel::run(int n)
pthread_mutex_unlock(&_kmutex);
#elif defined(_LMP_INTEL_LRT_11)
std::thread kspace_thread;
- if (kspace_compute_flag)
- kspace_thread=std::thread([=] {
+ if (kspace_compute_flag)
+ kspace_thread=std::thread([=] {
_intel_kspace->compute_first(eflag, vflag);
timer->stamp(Timer::KSPACE);
} );
@@ -329,7 +329,7 @@ void VerletLRTIntel::run(int n)
_kspace_done = 0;
pthread_mutex_unlock(&_kmutex);
#elif defined(_LMP_INTEL_LRT_11)
- if (kspace_compute_flag)
+ if (kspace_compute_flag)
kspace_thread.join();
#endif
@@ -367,7 +367,7 @@ void VerletLRTIntel::run(int n)
}
#if defined(_LMP_INTEL_LRT_PTHREAD)
- if (run_cancelled)
+ if (run_cancelled)
pthread_cancel(_kspace_thread);
else {
pthread_mutex_lock(&_kmutex);
@@ -390,9 +390,9 @@ void * VerletLRTIntel::k_launch_loop(void *context)
{
VerletLRTIntel * const c = (VerletLRTIntel *)context;
- if (c->kspace_compute_flag)
+ if (c->kspace_compute_flag)
c->_intel_kspace->compute_first(c->eflag, c->vflag);
- else
+ else
c->_intel_kspace->compute_dummy(c->eflag, c->vflag);
pthread_mutex_lock(&(c->_kmutex));
@@ -408,7 +408,7 @@ void * VerletLRTIntel::k_launch_loop(void *context)
pthread_mutex_unlock(&(c->_kmutex));
for (int i = 0; i < n; i++) {
-
+
if (c->kspace_compute_flag) {
c->_intel_kspace->compute_first(c->eflag, c->vflag);
c->timer->stamp(Timer::KSPACE);
diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h
index a699c207965d0dc6fef078502bc2b26cdde702c8..0521b161c70379b3a70f32c52017ba5387690ac9 100644
--- a/src/USER-INTEL/verlet_lrt_intel.h
+++ b/src/USER-INTEL/verlet_lrt_intel.h
@@ -42,7 +42,7 @@ class VerletLRTIntel : public Verlet {
VerletLRTIntel(class LAMMPS *, int, char **);
virtual ~VerletLRTIntel();
virtual void init();
- virtual void setup();
+ virtual void setup(int flag = 1);
virtual void run(int);
protected:
diff --git a/src/USER-MANIFOLD/README b/src/USER-MANIFOLD/README
index f55a9bb8e32de355a75d7f3506ef7d848ff833db..eb83cfc5abce1496de1a0579073f9f9c1729b604 100644
--- a/src/USER-MANIFOLD/README
+++ b/src/USER-MANIFOLD/README
@@ -7,10 +7,14 @@ box). It achieves this using the RATTLE constraint algorithm applied
to single-particle constraint functions g(xi,yi,zi) = 0 and their
derivative (i.e. the normal of the manifold) n = grad(g).
-Stefan Paquay, s.paquay@tue.nl
-Applied Physics/Theory of Polymers and Soft Matter,
+Stefan Paquay, stefanpaquay@gmail.com
+
+until 2017: Applied Physics/Theory of Polymers and Soft Matter,
Eindhoven University of Technology (TU/e), The Netherlands
+since 2017: Brandeis University, Waltham, MA, USA.
+
+
Thanks to Remy Kusters at TU/e for testing.
This software is distributed under the GNU General Public License.
diff --git a/src/USER-MANIFOLD/manifold.h b/src/USER-MANIFOLD/manifold.h
index d0ffa214ac4b0bd11fa6334f534c0d4c71377a50..b89e765a6eab068f99194cd492d867fe456fa4f8 100644
--- a/src/USER-MANIFOLD/manifold.h
+++ b/src/USER-MANIFOLD/manifold.h
@@ -24,7 +24,7 @@
testing purposes) and a wave-y plane.
See the README file for more info.
- Stefan Paquay, s.paquay@tue.nl
+ Stefan Paquay, stefanpaquay@gmail.com
Applied Physics/Theory of Polymers and Soft Matter,
Eindhoven University of Technology (TU/e), The Netherlands
diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.h b/src/USER-MANIFOLD/manifold_gaussian_bump.h
index 43f69fba185512a4a25282df31aa97535f599875..f3401a4a33d0d1a9082d13a6e9d201ed0f8e05fd 100644
--- a/src/USER-MANIFOLD/manifold_gaussian_bump.h
+++ b/src/USER-MANIFOLD/manifold_gaussian_bump.h
@@ -24,7 +24,10 @@
testing purposes) and a wave-y plane.
See the README file for more info.
- Stefan Paquay, s.paquay@tue.nl
+ Stefan Paquay, spaquay@brandeis.edu
+ Brandeis University, Waltham, MA, USA.
+
+ This package was mainly developed at
Applied Physics/Theory of Polymers and Soft Matter,
Eindhoven University of Technology (TU/e), The Netherlands
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index cacee41e0cfe567d68f2f4ad0f72648da2342132..93d771efbc7645b08003bcb66f61b8b886be99f2 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -28,6 +28,7 @@ bond_style harmonic/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
+compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16
dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
@@ -63,7 +64,6 @@ pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13
pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
-pair_style lj/sf, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
pair_style kolmogorov/crespi/z, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Feb 17
pair_style meam/spline, Alexander Stukowski (LLNL), alex at stukowski.com, 1 Feb 12
pair_style meam/sw/spline, Robert Rudd (LLNL), robert.rudd at llnl.gov, 1 Oct 12
diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..89568c6731a85c05bfc5d621cd04807f10c37f00
--- /dev/null
+++ b/src/USER-MISC/compute_cnp_atom.cpp
@@ -0,0 +1,331 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+
+ Common Neighbor Parameter as proposed in:
+ Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007)
+ Cite: http://dx.doi.org/10.1063/1.2197987
+
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Paulo Branicio (University of Southern California)
+ branicio@usc.edu
+------------------------------------------------------------------------- */
+
+#include <string.h>
+#include <stdlib.h>
+#include <math.h>
+
+#include "compute_cnp_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+//define maximum values
+#define MAXNEAR 24
+#define MAXCOMMON 12
+
+enum{NCOMMON};
+
+/* ---------------------------------------------------------------------- */
+
+ComputeCNPAtom::ComputeCNPAtom(LAMMPS *lmp, int narg, char **arg) :
+ Compute(lmp, narg, arg),
+ nearest(NULL), nnearest(NULL), cnpv(NULL)
+{
+ if (narg != 4) error->all(FLERR,"Illegal compute cnp/atom command");
+
+ peratom_flag = 1;
+ size_peratom_cols = 0;
+
+ double cutoff = force->numeric(FLERR,arg[3]);
+ if (cutoff < 0.0) error->all(FLERR,"Illegal compute cnp/atom command");
+ cutsq = cutoff*cutoff;
+
+ // apply check for single type atoms in compute group
+ int lasttype = -1;
+ int n = -1;
+ for (int i=0; i < atom->nlocal; ++i) {
+ if (atom->mask[i] & groupbit) {
+ if (lasttype != atom->type[i]) {
+ lasttype = atom->type[i];
+ ++n;
+ }
+ }
+ }
+ int all_n = 0;
+ MPI_Allreduce(&n,&all_n,1,MPI_INT,MPI_MAX,world);
+ if (all_n > 0)
+ error->warning(FLERR,"Compute cnp/atom requested on multi-type system");
+
+ nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeCNPAtom::~ComputeCNPAtom()
+{
+ memory->destroy(nearest);
+ memory->destroy(nnearest);
+ memory->destroy(cnpv);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCNPAtom::init()
+{
+ if (force->pair == NULL)
+ error->all(FLERR,"Compute cnp/atom requires a pair style be defined");
+
+ if (sqrt(cutsq) > force->pair->cutforce)
+ error->all(FLERR,"Compute cnp/atom cutoff is longer than pairwise cutoff");
+
+ if (2.0*sqrt(cutsq) > force->pair->cutforce + neighbor->skin &&
+ comm->me == 0)
+ error->warning(FLERR,"Compute cnp/atom cutoff may be too large to find "
+ "ghost atom neighbors");
+
+ int count = 0;
+ for (int i = 0; i < modify->ncompute; i++)
+ if (strcmp(modify->compute[i]->style,"cnp/atom") == 0) count++;
+ if (count > 1 && comm->me == 0)
+ error->warning(FLERR,"More than one compute cnp/atom defined");
+
+ // need an occasional full neighbor list
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->pair = 0;
+ neighbor->requests[irequest]->compute = 1;
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->occasional = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCNPAtom::init_list(int id, NeighList *ptr)
+{
+ list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeCNPAtom::compute_peratom()
+{
+ int i,j,k,ii,jj,kk,m,n,inum,jnum,inear,jnear;
+ int firstflag,ncommon;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ int onenearest[MAXNEAR];
+ int common[MAXCOMMON];
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ double xjtmp,yjtmp,zjtmp,rjkx,rjky,rjkz;
+
+ invoked_peratom = update->ntimestep;
+
+ // grow arrays if necessary
+
+ if (atom->nmax > nmax) {
+ memory->destroy(nearest);
+ memory->destroy(nnearest);
+ memory->destroy(cnpv);
+ nmax = atom->nmax;
+ memory->create(nearest,nmax,MAXNEAR,"cnp:nearest");
+ memory->create(nnearest,nmax,"cnp:nnearest");
+ memory->create(cnpv,nmax,"cnp:cnp_cnpv");
+ vector_atom = cnpv;
+ }
+
+ // invoke full neighbor list (will copy or build if necessary)
+
+ neighbor->build_one(list);
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // find the neigbors of each atom within cutoff using full neighbor list
+ // nearest[] = atom indices of nearest neighbors, up to MAXNEAR
+ // do this for all atoms, not just compute group
+ // since CNP calculation requires neighbors of neighbors
+
+ double **x = atom->x;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ int nerror = 0;
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ n = 0;
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ if (rsq < cutsq) {
+ if (n < MAXNEAR) nearest[i][n++] = j;
+ else {
+ nerror++;
+ break;
+ }
+ }
+ }
+ nnearest[i] = n;
+ }
+
+ // warning message
+
+ int nerrorall;
+ MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
+ if (nerrorall && comm->me == 0) {
+ char str[128];
+ sprintf(str,"Too many neighbors in CNP for %d atoms",nerrorall);
+ error->warning(FLERR,str,0);
+ }
+
+ // compute CNP value for each atom in group
+ // only performed if # of nearest neighbors = 12 or 14 (fcc,hcp)
+
+ nerror = 0;
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ // reset cnpv
+ cnpv[i] = 0.0;
+
+ // skip computation of cnpv for atoms outside the compute group
+
+ if (!(mask[i] & groupbit)) continue;
+
+ // loop over nearest neighbors of I to build cnp data structure
+ // cnp[k][NCOMMON] = # of common neighbors of I with each of its neighbors
+ for (m = 0; m < nnearest[i]; m++) {
+ j = nearest[i][m];
+ xjtmp = x[j][0];
+ yjtmp = x[j][1];
+ zjtmp = x[j][2];
+
+ // common = list of neighbors common to atom I and atom J
+ // if J is an owned atom, use its near neighbor list to find them
+ // if J is a ghost atom, use full neighbor list of I to find them
+ // in latter case, must exclude J from I's neighbor list
+
+ // find common neighbors of i and j using near neighbor list
+ if (j < nlocal) {
+ firstflag = 1;
+ ncommon = 0;
+ for (inear = 0; inear < nnearest[i]; inear++)
+ for (jnear = 0; jnear < nnearest[j]; jnear++)
+ if (nearest[i][inear] == nearest[j][jnear]) {
+ if (ncommon < MAXCOMMON) common[ncommon++] = nearest[i][inear];
+ else if (firstflag) {
+ nerror++;
+ firstflag = 0;
+ }
+ }
+
+ // find common neighbors of i and j using full neighbor list
+ } else {
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ n = 0;
+ for (kk = 0; kk < jnum; kk++) {
+ k = jlist[kk];
+ k &= NEIGHMASK;
+ if (k == j) continue;
+
+ delx = xjtmp - x[k][0];
+ dely = yjtmp - x[k][1];
+ delz = zjtmp - x[k][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ if (rsq < cutsq) {
+ if (n < MAXNEAR) onenearest[n++] = k;
+ else break;
+ }
+ }
+
+ firstflag = 1;
+ ncommon = 0;
+ for (inear = 0; inear < nnearest[i]; inear++)
+ for (jnear = 0; (jnear < n) && (n < MAXNEAR); jnear++)
+ if (nearest[i][inear] == onenearest[jnear]) {
+ if (ncommon < MAXCOMMON) common[ncommon++] = nearest[i][inear];
+ else if (firstflag) {
+ nerror++;
+ firstflag = 0;
+ }
+ }
+ }
+
+ // Calculate and update sum |Rik+Rjk|ˆ2
+ rjkx = 0.0;
+ rjky = 0.0;
+ rjkz = 0.0;
+ for (kk = 0; kk < ncommon; kk++) {
+ k = common[kk];
+ rjkx += 2.0*x[k][0] - xjtmp - xtmp;
+ rjky += 2.0*x[k][1] - yjtmp - ytmp;
+ rjkz += 2.0*x[k][2] - zjtmp - ztmp;
+ }
+ // update cnpv with summed (valuejk)
+ cnpv[i] += rjkx*rjkx + rjky*rjky + rjkz*rjkz;
+
+ // end of loop over j atoms
+ }
+
+ // normalize cnp by the number of nearest neighbors
+ cnpv[i] = cnpv[i] / nnearest[i];
+
+ // end of loop over i atoms
+ }
+
+ // warning message
+ MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
+ if (nerrorall && comm->me == 0) {
+ char str[128];
+ sprintf(str,"Too many common neighbors in CNP %d times",nerrorall);
+ error->warning(FLERR,str);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeCNPAtom::memory_usage()
+{
+ double bytes = nmax * sizeof(int);
+ bytes += nmax * MAXNEAR * sizeof(int);
+ bytes += nmax * sizeof(double);
+ return bytes;
+}
diff --git a/src/USER-MISC/compute_cnp_atom.h b/src/USER-MISC/compute_cnp_atom.h
new file mode 100644
index 0000000000000000000000000000000000000000..4fdb3954f2720fa6059b3425e5aa7f55be97e635
--- /dev/null
+++ b/src/USER-MISC/compute_cnp_atom.h
@@ -0,0 +1,92 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(cnp/atom,ComputeCNPAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_CNP_ATOM_H
+#define LMP_COMPUTE_CNP_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeCNPAtom : public Compute {
+ public:
+ ComputeCNPAtom(class LAMMPS *, int, char **);
+ ~ComputeCNPAtom();
+ void init();
+ void init_list(int, class NeighList *);
+ void compute_peratom();
+ double memory_usage();
+
+ private:
+//revise
+ int nmax;
+ double cutsq;
+ class NeighList *list;
+ int **nearest;
+ int *nnearest;
+ double *cnpv;
+// int nmax;
+// double cutsq;
+// class NeighList *list;
+// int **nearest;
+// int *nnearest;
+// double *pattern;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute cnp/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute cnp/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: Compute cnp/atom cutoff may be too large to find ghost atom neighbors
+
+The neighbor cutoff used may not encompass enough ghost atoms
+to perform this operation correctly.
+
+W: More than one compute cnp/atom defined
+
+It is not efficient to use compute cnp/atom more than once.
+
+W: Too many neighbors in CNP for %d atoms
+
+More than the maximum # of neighbors was found multiple times. This
+was unexpected.
+
+W: Too many common neighbors in CNP %d times
+
+More than the maximum # of neighbors was found multiple times. This
+was unexpected.
+
+*/
diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp
index b59a37e8f9fcf04211e7cc1830b0e864c8f746ae..7ada3aeb99e0d582bda2048e4dddb576ba53fc4e 100644
--- a/src/USER-MISC/fix_filter_corotate.cpp
+++ b/src/USER-MISC/fix_filter_corotate.cpp
@@ -46,10 +46,6 @@ using namespace LAMMPS_NS;
using namespace MathConst;
using namespace FixConst;
-// allocate space for static class variable
-
-FixFilterCorotate *FixFilterCorotate::fsptr = NULL;
-
#define BIG 1.0e20
#define MASSDELTA 0.1
@@ -950,8 +946,7 @@ void FixFilterCorotate::find_clusters()
// cycle buffer around ring of procs back to self
- fsptr = this;
- comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf);
+ comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf,(void *)this);
// store partner info returned to me
@@ -1079,8 +1074,7 @@ void FixFilterCorotate::find_clusters()
// cycle buffer around ring of procs back to self
- fsptr = this;
- comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf);
+ comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf,(void *)this);
// store partner info returned to me
@@ -1240,8 +1234,7 @@ void FixFilterCorotate::find_clusters()
// cycle buffer around ring of procs back to self
- fsptr = this;
- comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL);
+ comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL,(void *)this);
memory->destroy(buf);
@@ -1310,15 +1303,16 @@ void FixFilterCorotate::find_clusters()
* search for bond with 1st atom and fill in bondtype
* ------------------------------------------------------------------------- */
-void FixFilterCorotate::ring_bonds(int ndatum, char *cbuf)
+void FixFilterCorotate::ring_bonds(int ndatum, char *cbuf, void *ptr)
{
- Atom *atom = fsptr->atom;
+ FixFilterCorotate *ffptr = (FixFilterCorotate *) ptr;
+ Atom *atom = ffptr->atom;
double *rmass = atom->rmass;
double *mass = atom->mass;
int *mask = atom->mask;
int *type = atom->type;
int nlocal = atom->nlocal;
- int nmass = fsptr->nmass;
+ int nmass = ffptr->nmass;
tagint *buf = (tagint *) cbuf;
int m,n;
@@ -1332,10 +1326,10 @@ void FixFilterCorotate::ring_bonds(int ndatum, char *cbuf)
if (nmass) {
if (rmass) massone = rmass[m];
else massone = mass[type[m]];
- buf[i+4] = fsptr->masscheck(massone);
+ buf[i+4] = ffptr->masscheck(massone);
}
if (buf[i+5] == 0) {
- n = fsptr->bondtype_findset(m,buf[i],buf[i+1],0);
+ n = ffptr->bondtype_findset(m,buf[i],buf[i+1],0);
if (n) buf[i+5] = n;
}
}
@@ -1347,12 +1341,13 @@ void FixFilterCorotate::ring_bonds(int ndatum, char *cbuf)
* if I own partner, fill in nshake value
* ------------------------------------------------------------------------- */
-void FixFilterCorotate::ring_nshake(int ndatum, char *cbuf)
+void FixFilterCorotate::ring_nshake(int ndatum, char *cbuf, void *ptr)
{
- Atom *atom = fsptr->atom;
+ FixFilterCorotate *ffptr = (FixFilterCorotate *) ptr;
+ Atom *atom = ffptr->atom;
int nlocal = atom->nlocal;
- int *nshake = fsptr->nshake;
+ int *nshake = ffptr->nshake;
tagint *buf = (tagint *) cbuf;
int m;
@@ -1368,14 +1363,15 @@ void FixFilterCorotate::ring_nshake(int ndatum, char *cbuf)
* if I own partner, fill in nshake value
* ------------------------------------------------------------------------- */
-void FixFilterCorotate::ring_shake(int ndatum, char *cbuf)
+void FixFilterCorotate::ring_shake(int ndatum, char *cbuf, void *ptr)
{
- Atom *atom = fsptr->atom;
+ FixFilterCorotate *ffptr = (FixFilterCorotate *) ptr;
+ Atom *atom = ffptr->atom;
int nlocal = atom->nlocal;
- int *shake_flag = fsptr->shake_flag;
- tagint **shake_atom = fsptr->shake_atom;
- int **shake_type = fsptr->shake_type;
+ int *shake_flag = ffptr->shake_flag;
+ tagint **shake_atom = ffptr->shake_atom;
+ int **shake_type = ffptr->shake_type;
tagint *buf = (tagint *) cbuf;
int m;
diff --git a/src/USER-MISC/fix_filter_corotate.h b/src/USER-MISC/fix_filter_corotate.h
index 47accfedd3d2cf08e94d7cabe33fafa0cc20c54c..3f8e8bba43a75cd110b8c69489261399f9517850 100644
--- a/src/USER-MISC/fix_filter_corotate.h
+++ b/src/USER-MISC/fix_filter_corotate.h
@@ -120,13 +120,11 @@ namespace LAMMPS_NS
int bondtype_findset(int, tagint, tagint, int);
int angletype_findset(int, tagint, tagint, int);
- // static variable for ring communication callback to access class data
// callback functions for ring communication
- static FixFilterCorotate *fsptr;
- static void ring_bonds(int, char *);
- static void ring_nshake(int, char *);
- static void ring_shake(int, char *);
+ static void ring_bonds(int, char *, void *);
+ static void ring_nshake(int, char *, void *);
+ static void ring_shake(int, char *, void *);
int sgn(double val) {
return (0 < val) - (val < 0);
diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp
index fd646fa7ad648586721148bf098b04dd77c9ead3..5a4e149316e38b16186ed5bd7f8cd06c94c20aa1 100644
--- a/src/USER-MISC/fix_grem.cpp
+++ b/src/USER-MISC/fix_grem.cpp
@@ -50,11 +50,8 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
if (narg < 7) error->all(FLERR,"Illegal fix grem command");
scalar_flag = 1;
- vector_flag = 1;
- size_vector = 3;
+ extscalar = 0;
global_freq = 1;
- extscalar = 1;
- extvector = 1;
scale_grem = 1.0;
@@ -282,6 +279,13 @@ void FixGrem::post_force(int vflag)
pe->addstep(update->ntimestep+1);
}
+/* ---------------------------------------------------------------------- */
+
+double FixGrem::compute_scalar()
+{
+ return tbath / scale_grem;
+}
+
/* ----------------------------------------------------------------------
extract scale factor
------------------------------------------------------------------------- */
diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h
index 4806505f613616b70a8f3405c85177ce65d600fe..1899bf6fc2a3f30e2f668bea53b03e693bc8b193 100644
--- a/src/USER-MISC/fix_grem.h
+++ b/src/USER-MISC/fix_grem.h
@@ -34,6 +34,7 @@ class FixGrem : public Fix {
void min_setup(int);
void post_force(int);
void *extract(const char *, int &);
+ double compute_scalar();
double scale_grem,lambda,eta,h0;
int pressflag;
diff --git a/src/USER-MISC/pair_cdeam.cpp b/src/USER-MISC/pair_cdeam.cpp
index 91ef598de833bcadffdf60cc3dd490b2b0f6fbf1..b5607012ce16789056b4afed345ffcfe54d1ca7e 100644
--- a/src/USER-MISC/pair_cdeam.cpp
+++ b/src/USER-MISC/pair_cdeam.cpp
@@ -456,11 +456,11 @@ void PairCDEAM::read_h_coeff(char *filename)
{
if(comm->me == 0) {
// Open potential file
- FILE *fp;
+ FILE *fptr;
char line[MAXLINE];
char nextline[MAXLINE];
- fp = force->open_potential(filename);
- if (fp == NULL) {
+ fptr = force->open_potential(filename);
+ if (fptr == NULL) {
char str[128];
sprintf(str,"Cannot open EAM potential file %s", filename);
error->one(FLERR,str);
@@ -468,7 +468,7 @@ void PairCDEAM::read_h_coeff(char *filename)
// h coefficients are stored at the end of the file.
// Skip to last line of file.
- while(fgets(nextline, MAXLINE, fp) != NULL) {
+ while(fgets(nextline, MAXLINE, fptr) != NULL) {
strcpy(line, nextline);
}
char* ptr = strtok(line, " \t\n\r\f");
@@ -483,7 +483,7 @@ void PairCDEAM::read_h_coeff(char *filename)
error->one(FLERR,"Failed to read h(x) function coefficients from EAM file.");
// Close the potential file.
- fclose(fp);
+ fclose(fptr);
}
MPI_Bcast(&nhcoeff, 1, MPI_INT, 0, world);
diff --git a/src/USER-MISC/pair_lj_sf.cpp b/src/USER-MISC/pair_lj_sf.cpp
deleted file mode 100644
index a34119f880b89e5dcdb599d5ad458c922a4c853c..0000000000000000000000000000000000000000
--- a/src/USER-MISC/pair_lj_sf.cpp
+++ /dev/null
@@ -1,355 +0,0 @@
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
- Contributing author: Laurent Joly (U Lyon), ljoly.ulyon@gmail.com
-------------------------------------------------------------------------- */
-
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include "pair_lj_sf.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJShiftedForce::PairLJShiftedForce(LAMMPS *lmp) : Pair(lmp)
-{
- respa_enable = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLJShiftedForce::~PairLJShiftedForce()
-{
- if (allocated) {
- memory->destroy(setflag);
- memory->destroy(cutsq);
-
- memory->destroy(cut);
- memory->destroy(epsilon);
- memory->destroy(sigma);
- memory->destroy(lj1);
- memory->destroy(lj2);
- memory->destroy(lj3);
- memory->destroy(lj4);
- memory->destroy(foffset);
- memory->destroy(offset);
- }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJShiftedForce::compute(int eflag, int vflag)
-{
- int i,j,ii,jj,inum,jnum,itype,jtype;
- double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
- double rsq,r2inv,r6inv,forcelj,factor_lj;
- double r,t;
- int *ilist,*jlist,*numneigh,**firstneigh;
-
- evdwl = 0.0;
- if (eflag || vflag) ev_setup(eflag,vflag);
- else evflag = vflag_fdotr = 0;
-
- double **x = atom->x;
- double **f = atom->f;
- int *type = atom->type;
- int nlocal = atom->nlocal;
- double *special_lj = force->special_lj;
- int newton_pair = force->newton_pair;
-
- inum = list->inum;
- ilist = list->ilist;
- numneigh = list->numneigh;
- firstneigh = list->firstneigh;
-
- // loop over neighbors of my atoms
-
- for (ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- xtmp = x[i][0];
- ytmp = x[i][1];
- ztmp = x[i][2];
- itype = type[i];
- jlist = firstneigh[i];
- jnum = numneigh[i];
-
- for (jj = 0; jj < jnum; jj++) {
- j = jlist[jj];
- factor_lj = special_lj[sbmask(j)];
- j &= NEIGHMASK;
-
- delx = xtmp - x[j][0];
- dely = ytmp - x[j][1];
- delz = ztmp - x[j][2];
- rsq = delx*delx + dely*dely + delz*delz;
- jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r2inv = 1.0/rsq;
- r6inv = r2inv*r2inv*r2inv;
- r = sqrt(rsq);
- t = r/cut[itype][jtype];
- forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) -
- t*foffset[itype][jtype];
- fpair = factor_lj*forcelj*r2inv;
-
- f[i][0] += delx*fpair;
- f[i][1] += dely*fpair;
- f[i][2] += delz*fpair;
- if (newton_pair || j < nlocal) {
- f[j][0] -= delx*fpair;
- f[j][1] -= dely*fpair;
- f[j][2] -= delz*fpair;
- }
-
- if (eflag) {
- evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
- (t-1.0)*foffset[itype][jtype] - offset[itype][jtype];
- evdwl *= factor_lj;
- }
-
- if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
- }
- }
- }
-
- if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
- allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::allocate()
-{
- allocated = 1;
- int n = atom->ntypes;
-
- memory->create(setflag,n+1,n+1,"pair:setflag");
- for (int i = 1; i <= n; i++)
- for (int j = i; j <= n; j++)
- setflag[i][j] = 0;
-
- memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
- memory->create(cut,n+1,n+1,"pair:cut");
- memory->create(epsilon,n+1,n+1,"pair:epsilon");
- memory->create(sigma,n+1,n+1,"pair:sigma");
- memory->create(lj1,n+1,n+1,"pair:lj1");
- memory->create(lj2,n+1,n+1,"pair:lj2");
- memory->create(lj3,n+1,n+1,"pair:lj3");
- memory->create(lj4,n+1,n+1,"pair:lj4");
- memory->create(foffset,n+1,n+1,"pair:foffset");
- memory->create(offset,n+1,n+1,"pair:offset");
-}
-
-/* ----------------------------------------------------------------------
- global settings
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::settings(int narg, char **arg)
-{
- if (narg != 1) error->all(FLERR,"Illegal pair_style command");
-
- cut_global = force->numeric(FLERR,arg[0]);
-
- if (cut_global <= 0.0)
- error->all(FLERR,"Illegal pair_style command");
-
- // reset cutoffs that have been explicitly set
-
- if (allocated) {
- int i,j;
- for (i = 1; i <= atom->ntypes; i++)
- for (j = i; j <= atom->ntypes; j++)
- if (setflag[i][j]) cut[i][j] = cut_global;
- }
-}
-
-/* ----------------------------------------------------------------------
- set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::coeff(int narg, char **arg)
-{
- if (narg < 4 || narg > 5)
- error->all(FLERR,"Incorrect args for pair coefficients");
- if (!allocated) allocate();
-
- int ilo,ihi,jlo,jhi;
- force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
- force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-
- double epsilon_one = force->numeric(FLERR,arg[2]);
- double sigma_one = force->numeric(FLERR,arg[3]);
-
- double cut_one = cut_global;
- if (narg == 5) cut_one = force->numeric(FLERR,arg[4]);
-
- if (cut_one <= 0.0)
- error->all(FLERR,"Incorrect args for pair coefficients");
-
- int count = 0;
- for (int i = ilo; i <= ihi; i++) {
- for (int j = MAX(jlo,i); j <= jhi; j++) {
- epsilon[i][j] = epsilon_one;
- sigma[i][j] = sigma_one;
- cut[i][j] = cut_one;
- setflag[i][j] = 1;
- count++;
- }
- }
-
- if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
- init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairLJShiftedForce::init_one(int i, int j)
-{
- if (setflag[i][j] == 0) {
- epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
- sigma[i][i],sigma[j][j]);
- sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
- cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
- }
-
- lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
- lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
- lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
- lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
-
- double ratio = sigma[i][j] / cut[i][j];
- foffset[i][j] = 4.0 * epsilon[i][j] * (12.0 * pow(ratio,12.0) -
- 6.0 * pow(ratio,6.0));
- offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
-
- cut[j][i] = cut[i][j];
- lj1[j][i] = lj1[i][j];
- lj2[j][i] = lj2[i][j];
- lj3[j][i] = lj3[i][j];
- lj4[j][i] = lj4[i][j];
- foffset[j][i] = foffset[i][j];
- offset[j][i] = offset[i][j];
-
- return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
- proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::write_restart(FILE *fp)
-{
- write_restart_settings(fp);
-
- int i,j;
- for (i = 1; i <= atom->ntypes; i++)
- for (j = i; j <= atom->ntypes; j++) {
- fwrite(&setflag[i][j],sizeof(int),1,fp);
- if (setflag[i][j]) {
- fwrite(&epsilon[i][j],sizeof(double),1,fp);
- fwrite(&sigma[i][j],sizeof(double),1,fp);
- fwrite(&cut[i][j],sizeof(double),1,fp);
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::read_restart(FILE *fp)
-{
- read_restart_settings(fp);
- allocate();
-
- int i,j;
- int me = comm->me;
- for (i = 1; i <= atom->ntypes; i++)
- for (j = i; j <= atom->ntypes; j++) {
- if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
- MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
- if (setflag[i][j]) {
- if (me == 0) {
- fread(&epsilon[i][j],sizeof(double),1,fp);
- fread(&sigma[i][j],sizeof(double),1,fp);
- fread(&cut[i][j],sizeof(double),1,fp);
- }
- MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
- MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::write_restart_settings(FILE *fp)
-{
- fwrite(&cut_global,sizeof(double),1,fp);
- fwrite(&offset_flag,sizeof(int),1,fp);
- fwrite(&mix_flag,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
- proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairLJShiftedForce::read_restart_settings(FILE *fp)
-{
- int me = comm->me;
- if (me == 0) {
- fread(&cut_global,sizeof(double),1,fp);
- fread(&offset_flag,sizeof(int),1,fp);
- fread(&mix_flag,sizeof(int),1,fp);
- }
- MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
- MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
- MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJShiftedForce::single(int i, int j, int itype, int jtype, double rsq,
- double factor_coul, double factor_lj,
- double &fforce)
-{
- double r2inv,r6inv,forcelj,philj,r,t;
-
- r2inv = 1.0/rsq;
- r6inv = r2inv*r2inv*r2inv;
- r = sqrt(rsq);
- t = r/cut[itype][jtype];
- forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) -
- t*foffset[itype][jtype];
- fforce = factor_lj*forcelj*r2inv;
-
- philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
- (t-1.0)*foffset[itype][jtype] - offset[itype][jtype];
- return factor_lj*philj;
-}
diff --git a/src/USER-MISC/pair_lj_sf.h b/src/USER-MISC/pair_lj_sf.h
deleted file mode 100644
index 1a4106b782e02a7d3c31d93add94c1779925a381..0000000000000000000000000000000000000000
--- a/src/USER-MISC/pair_lj_sf.h
+++ /dev/null
@@ -1,53 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lj/sf,PairLJShiftedForce)
-
-#else
-
-#ifndef LMP_PAIR_LJ_SF_H
-#define LMP_PAIR_LJ_SF_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairLJShiftedForce : public Pair {
- public:
- PairLJShiftedForce(class LAMMPS *);
- virtual ~PairLJShiftedForce();
- virtual void compute(int, int);
- void settings(int, char **);
- void coeff(int, char **);
- double init_one(int, int);
- void write_restart(FILE *);
- void read_restart(FILE *);
- void write_restart_settings(FILE *);
- void read_restart_settings(FILE *);
- double single(int, int, int, int, double, double, double, double &);
-
- protected:
- double cut_global;
- double **cut;
- double **epsilon,**sigma;
- double **lj1,**lj2,**lj3,**lj4,**foffset,**offset;
-
- void allocate();
-};
-
-}
-
-#endif
-#endif
diff --git a/src/USER-NETCDF/README b/src/USER-NETCDF/README
index 57dec5e4c835fd41b4b5ac7a62ac8e96e75913e0..7d7874e5acaefc5bc0b785d5304252f5e7320ba4 100644
--- a/src/USER-NETCDF/README
+++ b/src/USER-NETCDF/README
@@ -1,9 +1,9 @@
USER-NETCDF
============
-This package provides the netcf and netcdf/mpiio dump styles.
-See the doc page for dump nc or dump nc/mpiio command for how to use them.
-Compiling these dump styles requires having the netCDF library installed
+This package provides the netcdf and netcdf/mpiio dump styles.
+See the doc page for dump netcdf or dump netcdf/mpiio command for how to use
+them. Compiling these dump styles requires having the netCDF library installed
on your system. See lib/netcdf/README for additional details.
PACKAGE DESCRIPTION
@@ -29,11 +29,11 @@ NetCDF files can be directly visualized with the following tools:
a NetCDF reader that is not present in the standard distribution of AtomEye.
The person who created these files is Lars Pastewka at
-Karlsruhe Institute of Technology (lars.pastewka@kit.edu).
+the University of Freiburg (lars.pastewka@imtek.uni-freiburg.de).
Contact him directly if you have questions.
Lars Pastewka
-Institute for Applied Materials (IAM)
-Karlsruhe Institute of Technology (KIT)
-Kaiserstrasse 12, 76131 Karlsruhe
-e-mail: lars.pastewka@kit.edu
+University of Freiburg
+Department of Microsystems Engineering
+Georges-Köhler-Allee 103, 79110 Freiburg, Germany
+e-mail: lars.pastewka@imtek.uni-freiburg.de
diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp
index bad90bdef3d1affe541a93c27e69856a66c3f700..b45794126d8175e876d9764738f2d582bd0f3ae0 100644
--- a/src/USER-NETCDF/dump_netcdf.cpp
+++ b/src/USER-NETCDF/dump_netcdf.cpp
@@ -1,25 +1,3 @@
-/* ======================================================================
- LAMMPS NetCDF dump style
- https://github.com/pastewka/lammps-netcdf
- Lars Pastewka, lars.pastewka@kit.edu
-
- Copyright (2011-2013) Fraunhofer IWM
- Copyright (2014) Karlsruhe Institute of Technology
-
- This program is free software: you can redistribute it and/or modify
- it under the terms of the GNU General Public License as published by
- the Free Software Foundation, either version 2 of the License, or
- (at your option) any later version.
-
- This program is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU General Public License for more details.
-
- You should have received a copy of the GNU General Public License
- along with this program. If not, see <http://www.gnu.org/licenses/>.
- ====================================================================== */
-
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
#if defined(LMP_HAS_NETCDF)
#include <unistd.h>
@@ -55,11 +37,13 @@
#include "universe.h"
#include "variable.h"
#include "force.h"
+#include "output.h"
+#include "thermo.h"
using namespace LAMMPS_NS;
using namespace MathConst;
-enum{INT,DOUBLE}; // same as in dump_custom.cpp
+enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
const char NC_FRAME_STR[] = "frame";
const char NC_SPATIAL_STR[] = "spatial";
@@ -208,15 +192,15 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) :
perat[inc].field[idim] = i;
}
- n_perframe = 0;
- perframe = NULL;
-
n_buffer = 0;
int_buffer = NULL;
double_buffer = NULL;
double_precision = false;
+ thermo = false;
+ thermovar = NULL;
+
framei = 0;
}
@@ -227,8 +211,7 @@ DumpNetCDF::~DumpNetCDF()
closefile();
delete [] perat;
- if (n_perframe > 0)
- delete [] perframe;
+ if (thermovar) delete [] thermovar;
if (int_buffer) memory->sfree(int_buffer);
if (double_buffer) memory->sfree(double_buffer);
@@ -238,6 +221,11 @@ DumpNetCDF::~DumpNetCDF()
void DumpNetCDF::openfile()
{
+ if (thermo && !singlefile_opened) {
+ if (thermovar) delete [] thermovar;
+ thermovar = new int[output->thermo->nfield];
+ }
+
// now the computes and fixes have been initialized, so we can query
// for the size of vector quantities
for (int i = 0; i < n_perat; i++) {
@@ -289,30 +277,30 @@ void DumpNetCDF::openfile()
// dimensions
NCERRX( nc_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR );
NCERRX( nc_inq_dimid(ncid, NC_SPATIAL_STR, &spatial_dim),
- NC_SPATIAL_STR );
+ NC_SPATIAL_STR );
NCERRX( nc_inq_dimid(ncid, NC_VOIGT_STR, &Voigt_dim), NC_VOIGT_STR );
NCERRX( nc_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR );
NCERRX( nc_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim),
- NC_CELL_SPATIAL_STR );
+ NC_CELL_SPATIAL_STR );
NCERRX( nc_inq_dimid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_dim),
- NC_CELL_ANGULAR_STR );
+ NC_CELL_ANGULAR_STR );
NCERRX( nc_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR );
// default variables
NCERRX( nc_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var),
- NC_SPATIAL_STR );
+ NC_SPATIAL_STR );
NCERRX( nc_inq_varid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_var),
- NC_CELL_SPATIAL_STR);
+ NC_CELL_SPATIAL_STR);
NCERRX( nc_inq_varid(ncid, NC_CELL_ANGULAR_STR, &cell_angular_var),
- NC_CELL_ANGULAR_STR);
+ NC_CELL_ANGULAR_STR);
NCERRX( nc_inq_varid(ncid, NC_TIME_STR, &time_var), NC_TIME_STR );
NCERRX( nc_inq_varid(ncid, NC_CELL_ORIGIN_STR, &cell_origin_var),
- NC_CELL_ORIGIN_STR );
+ NC_CELL_ORIGIN_STR );
NCERRX( nc_inq_varid(ncid, NC_CELL_LENGTHS_STR, &cell_lengths_var),
- NC_CELL_LENGTHS_STR);
+ NC_CELL_LENGTHS_STR);
NCERRX( nc_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var),
- NC_CELL_ANGLES_STR);
+ NC_CELL_ANGLES_STR);
// variables specified in the input file
for (int i = 0; i < n_perat; i++) {
@@ -334,9 +322,12 @@ void DumpNetCDF::openfile()
}
// perframe variables
- for (int i = 0; i < n_perframe; i++) {
- NCERRX( nc_inq_varid(ncid, perframe[i].name, &perframe[i].var),
- perframe[i].name );
+ if (thermo) {
+ Thermo *th = output->thermo;
+ for (int i = 0; i < th->nfield; i++) {
+ NCERRX( nc_inq_varid(ncid, th->keyword[i], &thermovar[i]),
+ th->keyword[i] );
+ }
}
size_t nframes;
@@ -354,49 +345,49 @@ void DumpNetCDF::openfile()
if (singlefile_opened) return;
singlefile_opened = 1;
- NCERRX( nc_create(filename, NC_64BIT_OFFSET, &ncid),
- filename );
+ NCERRX( nc_create(filename, NC_64BIT_DATA, &ncid),
+ filename );
// dimensions
NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim),
- NC_FRAME_STR );
+ NC_FRAME_STR );
NCERRX( nc_def_dim(ncid, NC_SPATIAL_STR, 3, &spatial_dim),
- NC_SPATIAL_STR );
+ NC_SPATIAL_STR );
NCERRX( nc_def_dim(ncid, NC_VOIGT_STR, 6, &Voigt_dim),
- NC_VOIGT_STR );
+ NC_VOIGT_STR );
NCERRX( nc_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim),
- NC_ATOM_STR );
+ NC_ATOM_STR );
NCERRX( nc_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim),
- NC_CELL_SPATIAL_STR );
+ NC_CELL_SPATIAL_STR );
NCERRX( nc_def_dim(ncid, NC_CELL_ANGULAR_STR, 3, &cell_angular_dim),
- NC_CELL_ANGULAR_STR );
+ NC_CELL_ANGULAR_STR );
NCERRX( nc_def_dim(ncid, NC_LABEL_STR, 10, &label_dim),
- NC_LABEL_STR );
+ NC_LABEL_STR );
// default variables
dims[0] = spatial_dim;
NCERRX( nc_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var),
- NC_SPATIAL_STR );
+ NC_SPATIAL_STR );
NCERRX( nc_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims,
- &cell_spatial_var), NC_CELL_SPATIAL_STR );
+ &cell_spatial_var), NC_CELL_SPATIAL_STR );
dims[0] = spatial_dim;
dims[1] = label_dim;
NCERRX( nc_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims,
- &cell_angular_var), NC_CELL_ANGULAR_STR );
+ &cell_angular_var), NC_CELL_ANGULAR_STR );
dims[0] = frame_dim;
NCERRX( nc_def_var(ncid, NC_TIME_STR, NC_DOUBLE, 1, dims, &time_var),
- NC_TIME_STR);
+ NC_TIME_STR);
dims[0] = frame_dim;
dims[1] = cell_spatial_dim;
NCERRX( nc_def_var(ncid, NC_CELL_ORIGIN_STR, NC_DOUBLE, 2, dims,
- &cell_origin_var), NC_CELL_ORIGIN_STR );
+ &cell_origin_var), NC_CELL_ORIGIN_STR );
NCERRX( nc_def_var(ncid, NC_CELL_LENGTHS_STR, NC_DOUBLE, 2, dims,
- &cell_lengths_var), NC_CELL_LENGTHS_STR );
+ &cell_lengths_var), NC_CELL_LENGTHS_STR );
dims[0] = frame_dim;
dims[1] = cell_angular_dim;
NCERRX( nc_def_var(ncid, NC_CELL_ANGLES_STR, NC_DOUBLE, 2, dims,
- &cell_angles_var), NC_CELL_ANGLES_STR );
+ &cell_angles_var), NC_CELL_ANGLES_STR );
// variables specified in the input file
dims[0] = frame_dim;
@@ -423,17 +414,17 @@ void DumpNetCDF::openfile()
// this is a tensor in Voigt notation
dims[2] = Voigt_dim;
NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1,
- &perat[i].var), perat[i].name );
+ &perat[i].var), perat[i].name );
}
else if (perat[i].dims == 3) {
// this is a vector, we need to store x-, y- and z-coordinates
dims[2] = spatial_dim;
NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1,
- &perat[i].var), perat[i].name );
+ &perat[i].var), perat[i].name );
}
else if (perat[i].dims == 1) {
NCERRX( nc_def_var(ncid, perat[i].name, xtype, 1, dims+1,
- &perat[i].var), perat[i].name );
+ &perat[i].var), perat[i].name );
}
else {
char errstr[1024];
@@ -448,17 +439,17 @@ void DumpNetCDF::openfile()
// this is a tensor in Voigt notation
dims[2] = Voigt_dim;
NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims,
- &perat[i].var), perat[i].name );
+ &perat[i].var), perat[i].name );
}
else if (perat[i].dims == 3) {
// this is a vector, we need to store x-, y- and z-coordinates
dims[2] = spatial_dim;
NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims,
- &perat[i].var), perat[i].name );
+ &perat[i].var), perat[i].name );
}
else if (perat[i].dims == 1) {
NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims,
- &perat[i].var), perat[i].name );
+ &perat[i].var), perat[i].name );
}
else {
char errstr[1024];
@@ -471,14 +462,21 @@ void DumpNetCDF::openfile()
}
// perframe variables
- for (int i = 0; i < n_perframe; i++) {
- if (perframe[i].type == THIS_IS_A_BIGINT) {
- NCERRX( nc_def_var(ncid, perframe[i].name, NC_LONG, 1, dims,
- &perframe[i].var), perframe[i].name );
- }
- else {
- NCERRX( nc_def_var(ncid, perframe[i].name, NC_DOUBLE, 1, dims,
- &perframe[i].var), perframe[i].name );
+ if (thermo) {
+ Thermo *th = output->thermo;
+ for (int i = 0; i < th->nfield; i++) {
+ if (th->vtype[i] == FLOAT) {
+ NCERRX( nc_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+ }
+ else if (th->vtype[i] == INT) {
+ NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+ }
+ else if (th->vtype[i] == BIGINT) {
+ NCERRX( nc_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+ }
}
}
@@ -622,46 +620,30 @@ void DumpNetCDF::write()
start[0] = framei-1;
start[1] = 0;
- for (int i = 0; i < n_perframe; i++) {
-
- if (perframe[i].type == THIS_IS_A_BIGINT) {
- bigint data;
- (this->*perframe[i].compute)((void*) &data);
-
- if (filewriter)
+ if (thermo) {
+ Thermo *th = output->thermo;
+ for (int i = 0; i < th->nfield; i++) {
+ th->call_vfunc(i);
+ if (filewriter) {
+ if (th->vtype[i] == FLOAT) {
+ NCERRX( nc_put_var1_double(ncid, thermovar[i], start,
+ &th->dvalue),
+ th->keyword[i] );
+ }
+ else if (th->vtype[i] == INT) {
+ NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
+ th->keyword[i] );
+ }
+ else if (th->vtype[i] == BIGINT) {
#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
- NCERR( nc_put_var1_long(ncid, perframe[i].var, start, &data) );
+ NCERRX( nc_put_var1_long(ncid, thermovar[i], start, &th->bivalue),
+ th->keyword[i] );
#else
- NCERR( nc_put_var1_int(ncid, perframe[i].var, start, &data) );
+ NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->bivalue),
+ th->keyword[i] );
#endif
- }
- else {
- double data;
- int j = perframe[i].index;
- int idim = perframe[i].dim;
-
- if (perframe[i].type == THIS_IS_A_COMPUTE) {
- if (idim >= 0) {
- modify->compute[j]->compute_vector();
- data = modify->compute[j]->vector[idim];
- }
- else
- data = modify->compute[j]->compute_scalar();
- }
- else if (perframe[i].type == THIS_IS_A_FIX) {
- if (idim >= 0) {
- data = modify->fix[j]->compute_vector(idim);
}
- else
- data = modify->fix[j]->compute_scalar();
}
- else if (perframe[i].type == THIS_IS_A_VARIABLE) {
- j = input->variable->find(perframe[i].id);
- data = input->variable->compute_equal(j);
- }
-
- if (filewriter)
- NCERR( nc_put_var1_double(ncid, perframe[i].var, start, &data) );
}
}
@@ -908,126 +890,19 @@ int DumpNetCDF::modify_param(int narg, char **arg)
iarg++;
return 2;
}
- else if (strcmp(arg[iarg],"global") == 0) {
- // "perframe" quantities, i.e. not per-atom stuff
-
+ else if (strcmp(arg[iarg],"thermo") == 0) {
iarg++;
-
- n_perframe = narg-iarg;
- perframe = new nc_perframe_t[n_perframe];
-
- for (int i = 0; iarg < narg; iarg++, i++) {
- int n;
- char *suffix=NULL;
-
- if (!strcmp(arg[iarg],"step")) {
- perframe[i].type = THIS_IS_A_BIGINT;
- perframe[i].compute = &DumpNetCDF::compute_step;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strcmp(arg[iarg],"elapsed")) {
- perframe[i].type = THIS_IS_A_BIGINT;
- perframe[i].compute = &DumpNetCDF::compute_elapsed;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strcmp(arg[iarg],"elaplong")) {
- perframe[i].type = THIS_IS_A_BIGINT;
- perframe[i].compute = &DumpNetCDF::compute_elapsed_long;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else {
-
- n = strlen(arg[iarg]);
-
- if (n > 2) {
- suffix = new char[n-1];
- strcpy(suffix, arg[iarg]+2);
- }
- else {
- char errstr[1024];
- sprintf(errstr, "perframe quantity '%s' must thermo quantity or "
- "compute, fix or variable", arg[iarg]);
- error->all(FLERR,errstr);
- }
-
- if (!strncmp(arg[iarg], "c_", 2)) {
- int idim = -1;
- char *ptr = strchr(suffix, '[');
-
- if (ptr) {
- if (suffix[strlen(suffix)-1] != ']')
- error->all(FLERR,"Missing ']' in dump modify command");
- *ptr = '\0';
- idim = ptr[1] - '1';
- }
-
- n = modify->find_compute(suffix);
- if (n < 0)
- error->all(FLERR,"Could not find dump modify compute ID");
- if (modify->compute[n]->peratom_flag != 0)
- error->all(FLERR,"Dump modify compute ID computes per-atom info");
- if (idim >= 0 && modify->compute[n]->vector_flag == 0)
- error->all(FLERR,"Dump modify compute ID does not compute vector");
- if (idim < 0 && modify->compute[n]->scalar_flag == 0)
- error->all(FLERR,"Dump modify compute ID does not compute scalar");
-
- perframe[i].type = THIS_IS_A_COMPUTE;
- perframe[i].dim = idim;
- perframe[i].index = n;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strncmp(arg[iarg], "f_", 2)) {
- int idim = -1;
- char *ptr = strchr(suffix, '[');
-
- if (ptr) {
- if (suffix[strlen(suffix)-1] != ']')
- error->all(FLERR,"Missing ']' in dump modify command");
- *ptr = '\0';
- idim = ptr[1] - '1';
- }
-
- n = modify->find_fix(suffix);
- if (n < 0)
- error->all(FLERR,"Could not find dump modify fix ID");
- if (modify->fix[n]->peratom_flag != 0)
- error->all(FLERR,"Dump modify fix ID computes per-atom info");
- if (idim >= 0 && modify->fix[n]->vector_flag == 0)
- error->all(FLERR,"Dump modify fix ID does not compute vector");
- if (idim < 0 && modify->fix[n]->scalar_flag == 0)
- error->all(FLERR,"Dump modify fix ID does not compute vector");
-
- perframe[i].type = THIS_IS_A_FIX;
- perframe[i].dim = idim;
- perframe[i].index = n;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strncmp(arg[iarg], "v_", 2)) {
- n = input->variable->find(suffix);
- if (n < 0)
- error->all(FLERR,"Could not find dump modify variable ID");
- if (!input->variable->equalstyle(n))
- error->all(FLERR,"Dump modify variable must be of style equal");
-
- perframe[i].type = THIS_IS_A_VARIABLE;
- perframe[i].dim = 1;
- perframe[i].index = n;
- strcpy(perframe[i].name, arg[iarg]);
- strcpy(perframe[i].id, suffix);
- }
- else {
- char errstr[1024];
- sprintf(errstr, "perframe quantity '%s' must be compute, fix or "
- "variable", arg[iarg]);
- error->all(FLERR,errstr);
- }
-
- delete [] suffix;
-
- }
+ if (iarg >= narg)
+ error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+ if (strcmp(arg[iarg],"yes") == 0) {
+ thermo = true;
}
-
- return narg;
+ else if (strcmp(arg[iarg],"no") == 0) {
+ thermo = false;
+ }
+ else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+ iarg++;
+ return 2;
} else return 0;
}
@@ -1101,41 +976,14 @@ void DumpNetCDF::ncerr(int err, const char *descr, int line)
char errstr[1024];
if (descr) {
sprintf(errstr, "NetCDF failed with error '%s' (while accessing '%s') "
- " in line %i of %s.", nc_strerror(err), descr, line, __FILE__);
+ " in line %i of %s.", nc_strerror(err), descr, line, __FILE__);
}
else {
sprintf(errstr, "NetCDF failed with error '%s' in line %i of %s.",
- nc_strerror(err), line, __FILE__);
+ nc_strerror(err), line, __FILE__);
}
error->one(FLERR,errstr);
}
}
-/* ----------------------------------------------------------------------
- one method for every keyword thermo can output
- called by compute() or evaluate_keyword()
- compute will have already been called
- set ivalue/dvalue/bivalue if value is int/double/bigint
- customize a new keyword by adding a method
-------------------------------------------------------------------------- */
-
-void DumpNetCDF::compute_step(void *r)
-{
- *((bigint *) r) = update->ntimestep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDF::compute_elapsed(void *r)
-{
- *((bigint *) r) = update->ntimestep - update->firststep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDF::compute_elapsed_long(void *r)
-{
- *((bigint *) r) = update->ntimestep - update->beginstep;
-}
-
#endif /* defined(LMP_HAS_NETCDF) */
diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h
index daf4e9d0de2d94151c6f0bad6b9e348171e48b82..036df3f058398a53c9f55df4f1fab79f7a477b8e 100644
--- a/src/USER-NETCDF/dump_netcdf.h
+++ b/src/USER-NETCDF/dump_netcdf.h
@@ -1,25 +1,3 @@
-/* ======================================================================
- LAMMPS NetCDF dump style
- https://github.com/pastewka/lammps-netcdf
- Lars Pastewka, lars.pastewka@kit.edu
-
- Copyright (2011-2013) Fraunhofer IWM
- Copyright (2014) Karlsruhe Institute of Technology
-
- This program is free software: you can redistribute it and/or modify
- it under the terms of the GNU General Public License as published by
- the Free Software Foundation, either version 2 of the License, or
- (at your option) any later version.
-
- This program is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU General Public License for more details.
-
- You should have received a copy of the GNU General Public License
- along with this program. If not, see <http://www.gnu.org/licenses/>.
- ====================================================================== */
-
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
#if defined(LMP_HAS_NETCDF)
#ifdef DUMP_CLASS
@@ -69,22 +51,6 @@ class DumpNetCDF : public DumpCustom {
int ndumped; // number of enties written for this prop.
};
- typedef void (DumpNetCDF::*funcptr_t)(void *);
-
- // per-frame quantities (variables, fixes or computes)
- struct nc_perframe_t {
- char name[NC_FIELD_NAME_MAX]; // field name
- int var; // NetCDF variable
- int type; // variable, fix, compute or callback
- int index; // index in fix/compute list
- funcptr_t compute; // compute function
- int dim; // dimension
- char id[NC_FIELD_NAME_MAX]; // variable id
-
- bigint bigint_data; // actual data
- double double_data; // actual data
- };
-
int framei; // current frame index
int blocki; // current block index
int ndata; // number of data blocks to expect
@@ -94,10 +60,10 @@ class DumpNetCDF : public DumpCustom {
int n_perat; // # of netcdf per-atom properties
nc_perat_t *perat; // per-atom properties
- int n_perframe; // # of global netcdf (not per-atom) fix props
- nc_perframe_t *perframe; // global properties
+ int *thermovar; // NetCDF variables for thermo output
bool double_precision; // write everything as double precision
+ bool thermo; // write thermo output to netcdf file
bigint n_buffer; // size of buffer
int *int_buffer; // buffer for passing data to netcdf
@@ -131,10 +97,6 @@ class DumpNetCDF : public DumpCustom {
virtual int modify_param(int, char **);
void ncerr(int, const char *, int);
-
- void compute_step(void *);
- void compute_elapsed(void *);
- void compute_elapsed_long(void *);
};
}
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
index 2e9ec274a5e07cc04bddb7644aa87d54353b09c6..c5b87b178e2a58bf2b195a81365ec4352f168613 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
@@ -1,25 +1,3 @@
-/* ======================================================================
- LAMMPS NetCDF dump style
- https://github.com/pastewka/lammps-netcdf
- Lars Pastewka, lars.pastewka@kit.edu
-
- Copyright (2011-2013) Fraunhofer IWM
- Copyright (2014) Karlsruhe Institute of Technology
-
- This program is free software: you can redistribute it and/or modify
- it under the terms of the GNU General Public License as published by
- the Free Software Foundation, either version 2 of the License, or
- (at your option) any later version.
-
- This program is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU General Public License for more details.
-
- You should have received a copy of the GNU General Public License
- along with this program. If not, see <http://www.gnu.org/licenses/>.
- ====================================================================== */
-
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
#if defined(LMP_HAS_PNETCDF)
#include <unistd.h>
@@ -55,11 +37,13 @@
#include "universe.h"
#include "variable.h"
#include "force.h"
+#include "output.h"
+#include "thermo.h"
using namespace LAMMPS_NS;
using namespace MathConst;
-enum{INT,DOUBLE}; // same as in dump_custom.cpp
+enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
const char NC_FRAME_STR[] = "frame";
const char NC_SPATIAL_STR[] = "spatial";
@@ -201,15 +185,15 @@ DumpNetCDFMPIIO::DumpNetCDFMPIIO(LAMMPS *lmp, int narg, char **arg) :
perat[inc].field[idim] = i;
}
- n_perframe = 0;
- perframe = NULL;
-
n_buffer = 0;
int_buffer = NULL;
double_buffer = NULL;
double_precision = false;
+ thermo = false;
+ thermovar = NULL;
+
framei = 0;
}
@@ -220,8 +204,7 @@ DumpNetCDFMPIIO::~DumpNetCDFMPIIO()
closefile();
delete [] perat;
- if (n_perframe > 0)
- delete [] perframe;
+ if (thermovar) delete [] thermovar;
if (int_buffer) memory->sfree(int_buffer);
if (double_buffer) memory->sfree(double_buffer);
@@ -231,6 +214,11 @@ DumpNetCDFMPIIO::~DumpNetCDFMPIIO()
void DumpNetCDFMPIIO::openfile()
{
+ if (thermo && !singlefile_opened) {
+ if (thermovar) delete [] thermovar;
+ thermovar = new int[output->thermo->nfield];
+ }
+
// now the computes and fixes have been initialized, so we can query
// for the size of vector quantities
for (int i = 0; i < n_perat; i++) {
@@ -330,9 +318,12 @@ void DumpNetCDFMPIIO::openfile()
}
// perframe variables
- for (int i = 0; i < n_perframe; i++) {
- NCERRX( ncmpi_inq_varid(ncid, perframe[i].name, &perframe[i].var),
- perframe[i].name );
+ if (thermo) {
+ Thermo *th = output->thermo;
+ for (int i = 0; i < th->nfield; i++) {
+ NCERRX( ncmpi_inq_varid(ncid, th->keyword[i], &thermovar[i]),
+ th->keyword[i] );
+ }
}
MPI_Offset nframes;
@@ -350,7 +341,7 @@ void DumpNetCDFMPIIO::openfile()
if (singlefile_opened) return;
singlefile_opened = 1;
- NCERRX( ncmpi_create(MPI_COMM_WORLD, filename, NC_64BIT_OFFSET,
+ NCERRX( ncmpi_create(MPI_COMM_WORLD, filename, NC_64BIT_DATA,
MPI_INFO_NULL, &ncid), filename );
// dimensions
@@ -439,14 +430,21 @@ void DumpNetCDFMPIIO::openfile()
}
// perframe variables
- for (int i = 0; i < n_perframe; i++) {
- if (perframe[i].type == THIS_IS_A_BIGINT) {
- NCERRX( ncmpi_def_var(ncid, perframe[i].name, NC_INT, 1, dims,
- &perframe[i].var), perframe[i].name );
- }
- else {
- NCERRX( ncmpi_def_var(ncid, perframe[i].name, NC_DOUBLE, 1, dims,
- &perframe[i].var), perframe[i].name );
+ if (thermo) {
+ Thermo *th = output->thermo;
+ for (int i = 0; i < th->nfield; i++) {
+ if (th->vtype[i] == FLOAT) {
+ NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+ }
+ else if (th->vtype[i] == INT) {
+ NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+ }
+ else if (th->vtype[i] == BIGINT) {
+ NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+ }
}
}
@@ -600,50 +598,34 @@ void DumpNetCDFMPIIO::write()
NCERR( ncmpi_begin_indep_data(ncid) );
- for (int i = 0; i < n_perframe; i++) {
-
- if (perframe[i].type == THIS_IS_A_BIGINT) {
- bigint data;
- (this->*perframe[i].compute)((void*) &data);
-
- if (filewriter)
+ if (thermo) {
+ Thermo *th = output->thermo;
+ for (int i = 0; i < th->nfield; i++) {
+ th->call_vfunc(i);
+ if (filewriter) {
+ if (th->vtype[i] == FLOAT) {
+ NCERRX( ncmpi_put_var1_double(ncid, thermovar[i], start,
+ &th->dvalue),
+ th->keyword[i] );
+ }
+ else if (th->vtype[i] == INT) {
+ NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
+ th->keyword[i] );
+ }
+ else if (th->vtype[i] == BIGINT) {
#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
- NCERR( ncmpi_put_var1_long(ncid, perframe[i].var, start, &data) );
+ NCERRX( ncmpi_put_var1_long(ncid, thermovar[i], start, &th->bivalue),
+ th->keyword[i] );
#else
- NCERR( ncmpi_put_var1_int(ncid, perframe[i].var, start, &data) );
+ NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->bivalue),
+ th->keyword[i] );
#endif
- }
- else {
- double data;
- int j = perframe[i].index;
- int idim = perframe[i].dim;
-
- if (perframe[i].type == THIS_IS_A_COMPUTE) {
- if (idim >= 0) {
- modify->compute[j]->compute_vector();
- data = modify->compute[j]->vector[idim];
- }
- else
- data = modify->compute[j]->compute_scalar();
- }
- else if (perframe[i].type == THIS_IS_A_FIX) {
- if (idim >= 0) {
- data = modify->fix[j]->compute_vector(idim);
}
- else
- data = modify->fix[j]->compute_scalar();
}
- else if (perframe[i].type == THIS_IS_A_VARIABLE) {
- j = input->variable->find(perframe[i].id);
- data = input->variable->compute_equal(j);
- }
-
- if (filewriter)
- NCERR( ncmpi_put_var1_double(ncid, perframe[i].var, start, &data) );
}
}
- // write timestep header
+ // write timestep header
write_time_and_cell();
@@ -903,126 +885,19 @@ int DumpNetCDFMPIIO::modify_param(int narg, char **arg)
iarg++;
return 2;
}
- else if (strcmp(arg[iarg],"global") == 0) {
- // "perframe" quantities, i.e. not per-atom stuff
-
+ else if (strcmp(arg[iarg],"thermo") == 0) {
iarg++;
-
- n_perframe = narg-iarg;
- perframe = new nc_perframe_t[n_perframe];
-
- for (int i = 0; iarg < narg; iarg++, i++) {
- int n;
- char *suffix;
-
- if (!strcmp(arg[iarg],"step")) {
- perframe[i].type = THIS_IS_A_BIGINT;
- perframe[i].compute = &DumpNetCDFMPIIO::compute_step;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strcmp(arg[iarg],"elapsed")) {
- perframe[i].type = THIS_IS_A_BIGINT;
- perframe[i].compute = &DumpNetCDFMPIIO::compute_elapsed;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strcmp(arg[iarg],"elaplong")) {
- perframe[i].type = THIS_IS_A_BIGINT;
- perframe[i].compute = &DumpNetCDFMPIIO::compute_elapsed_long;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else {
-
- n = strlen(arg[iarg]);
-
- if (n > 2) {
- suffix = new char[n-1];
- strcpy(suffix, arg[iarg]+2);
- }
- else {
- char errstr[1024];
- sprintf(errstr, "perframe quantity '%s' must thermo quantity or "
- "compute, fix or variable", arg[iarg]);
- error->all(FLERR,errstr);
- }
-
- if (!strncmp(arg[iarg], "c_", 2)) {
- int idim = -1;
- char *ptr = strchr(suffix, '[');
-
- if (ptr) {
- if (suffix[strlen(suffix)-1] != ']')
- error->all(FLERR,"Missing ']' in dump modify command");
- *ptr = '\0';
- idim = ptr[1] - '1';
- }
-
- n = modify->find_compute(suffix);
- if (n < 0)
- error->all(FLERR,"Could not find dump modify compute ID");
- if (modify->compute[n]->peratom_flag != 0)
- error->all(FLERR,"Dump modify compute ID computes per-atom info");
- if (idim >= 0 && modify->compute[n]->vector_flag == 0)
- error->all(FLERR,"Dump modify compute ID does not compute vector");
- if (idim < 0 && modify->compute[n]->scalar_flag == 0)
- error->all(FLERR,"Dump modify compute ID does not compute scalar");
-
- perframe[i].type = THIS_IS_A_COMPUTE;
- perframe[i].dim = idim;
- perframe[i].index = n;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strncmp(arg[iarg], "f_", 2)) {
- int idim = -1;
- char *ptr = strchr(suffix, '[');
-
- if (ptr) {
- if (suffix[strlen(suffix)-1] != ']')
- error->all(FLERR,"Missing ']' in dump modify command");
- *ptr = '\0';
- idim = ptr[1] - '1';
- }
-
- n = modify->find_fix(suffix);
- if (n < 0)
- error->all(FLERR,"Could not find dump modify fix ID");
- if (modify->fix[n]->peratom_flag != 0)
- error->all(FLERR,"Dump modify fix ID computes per-atom info");
- if (idim >= 0 && modify->fix[n]->vector_flag == 0)
- error->all(FLERR,"Dump modify fix ID does not compute vector");
- if (idim < 0 && modify->fix[n]->scalar_flag == 0)
- error->all(FLERR,"Dump modify fix ID does not compute vector");
-
- perframe[i].type = THIS_IS_A_FIX;
- perframe[i].dim = idim;
- perframe[i].index = n;
- strcpy(perframe[i].name, arg[iarg]);
- }
- else if (!strncmp(arg[iarg], "v_", 2)) {
- n = input->variable->find(suffix);
- if (n < 0)
- error->all(FLERR,"Could not find dump modify variable ID");
- if (!input->variable->equalstyle(n))
- error->all(FLERR,"Dump modify variable must be of style equal");
-
- perframe[i].type = THIS_IS_A_VARIABLE;
- perframe[i].dim = 1;
- perframe[i].index = n;
- strcpy(perframe[i].name, arg[iarg]);
- strcpy(perframe[i].id, suffix);
- }
- else {
- char errstr[1024];
- sprintf(errstr, "perframe quantity '%s' must be compute, fix or "
- "variable", arg[iarg]);
- error->all(FLERR,errstr);
- }
-
- delete [] suffix;
-
- }
+ if (iarg >= narg)
+ error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+ if (strcmp(arg[iarg],"yes") == 0) {
+ thermo = true;
}
-
- return narg;
+ else if (strcmp(arg[iarg],"no") == 0) {
+ thermo = false;
+ }
+ else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
+ iarg++;
+ return 2;
} else return 0;
}
@@ -1044,31 +919,4 @@ void DumpNetCDFMPIIO::ncerr(int err, const char *descr, int line)
}
}
-/* ----------------------------------------------------------------------
- one method for every keyword thermo can output
- called by compute() or evaluate_keyword()
- compute will have already been called
- set ivalue/dvalue/bivalue if value is int/double/bigint
- customize a new keyword by adding a method
-------------------------------------------------------------------------- */
-
-void DumpNetCDFMPIIO::compute_step(void *r)
-{
- *((bigint *) r) = update->ntimestep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDFMPIIO::compute_elapsed(void *r)
-{
- *((bigint *) r) = update->ntimestep - update->firststep;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DumpNetCDFMPIIO::compute_elapsed_long(void *r)
-{
- *((bigint *) r) = update->ntimestep - update->beginstep;
-}
-
#endif /* defined(LMP_HAS_PNETCDF) */
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h
index 6f5b00b03350f6a08c9c603a01cbae8c49f90e7b..10b0e800d2347d561d42073c1b3c196275fd9ca5 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.h
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.h
@@ -1,25 +1,3 @@
-/* ======================================================================
- LAMMPS NetCDF dump style
- https://github.com/pastewka/lammps-netcdf
- Lars Pastewka, lars.pastewka@kit.edu
-
- Copyright (2011-2013) Fraunhofer IWM
- Copyright (2014) Karlsruhe Institute of Technology
-
- This program is free software: you can redistribute it and/or modify
- it under the terms of the GNU General Public License as published by
- the Free Software Foundation, either version 2 of the License, or
- (at your option) any later version.
-
- This program is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU General Public License for more details.
-
- You should have received a copy of the GNU General Public License
- along with this program. If not, see <http://www.gnu.org/licenses/>.
- ====================================================================== */
-
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
@@ -33,6 +11,10 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Lars Pastewka (University of Freiburg)
+------------------------------------------------------------------------- */
+
#if defined(LMP_HAS_PNETCDF)
#ifdef DUMP_CLASS
@@ -66,21 +48,7 @@ class DumpNetCDFMPIIO : public DumpCustom {
int var; // NetCDF variable
};
- typedef void (DumpNCMPIIO::*funcptr_t)(void *);
-
- // per-frame quantities (variables, fixes or computes)
- struct nc_perframe_t {
- char name[NC_MPIIO_FIELD_NAME_MAX]; // field name
- int var; // NetCDF variable
- int type; // variable, fix, compute or callback
- int index; // index in fix/compute list
- funcptr_t compute; // compute function
- int dim; // dimension
- char id[NC_MPIIO_FIELD_NAME_MAX]; // variable id
-
- bigint bigint_data; // actual data
- double double_data; // actual data
- };
+ typedef void (DumpNetCDFMPIIO::*funcptr_t)(void *);
int framei; // current frame index
int blocki; // current block index
@@ -91,10 +59,10 @@ class DumpNetCDFMPIIO : public DumpCustom {
int n_perat; // # of netcdf per-atom properties
nc_perat_t *perat; // per-atom properties
- int n_perframe; // # of global netcdf (not per-atom) fix props
- nc_perframe_t *perframe; // global properties
+ int *thermovar; // NetCDF variables for thermo output
bool double_precision; // write everything as double precision
+ bool thermo; // write thermo output to netcdf file
bigint n_buffer; // size of buffer
int *int_buffer; // buffer for passing data to netcdf
@@ -128,10 +96,6 @@ class DumpNetCDFMPIIO : public DumpCustom {
virtual int modify_param(int, char **);
void ncerr(int, const char *, int);
-
- void compute_step(void *);
- void compute_elapsed(void *);
- void compute_elapsed_long(void *);
};
}
diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp
index 9a646e04b0a4c1d0f1a1e30352d8cff8bb61a49c..f582ce4c41178760510e6c519558071d6f41a810 100644
--- a/src/USER-OMP/angle_dipole_omp.cpp
+++ b/src/USER-OMP/angle_dipole_omp.cpp
@@ -122,14 +122,14 @@ void AngleDipoleOMP::eval(int nfrom, int nto, ThrData * const thr)
delTx = tangle * (dely*mu[iDip][2] - delz*mu[iDip][1]);
delTy = tangle * (delz*mu[iDip][0] - delx*mu[iDip][2]);
delTz = tangle * (delx*mu[iDip][1] - dely*mu[iDip][0]);
-
+
torque[iDip][0] += delTx;
torque[iDip][1] += delTy;
torque[iDip][2] += delTz;
// Force couple that counterbalances dipolar torque
fx = dely*delTz - delz*delTy; // direction (fi): - r x (-T)
- fy = delz*delTx - delx*delTz;
+ fy = delz*delTx - delx*delTz;
fz = delx*delTy - dely*delTx;
fmod = sqrt(delTx*delTx + delTy*delTy + delTz*delTz) / r; // magnitude
@@ -142,11 +142,11 @@ void AngleDipoleOMP::eval(int nfrom, int nto, ThrData * const thr)
fj[0] = -fi[0];
fj[1] = -fi[1];
fj[2] = -fi[2];
-
+
f[iDip][0] += fj[0];
f[iDip][1] += fj[1];
f[iDip][2] += fj[2];
-
+
f[iRef][0] += fi[0];
f[iRef][1] += fi[1];
f[iRef][2] += fi[2];
diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..3ca193be74d3bb1f46d6ee411928971000e6caa0
--- /dev/null
+++ b/src/USER-OMP/fix_qeq_reax_omp.cpp
@@ -0,0 +1,1161 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hasan Metin Aktulga, Purdue University
+ (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+
+ Hybrid and sub-group capabilities: Ray Shan (Sandia)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "fix_qeq_reax_omp.h"
+#include "pair_reaxc_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "force.h"
+#include "group.h"
+#include "pair.h"
+#include "respa.h"
+#include "memory.h"
+#include "citeme.h"
+#include "error.h"
+#include "reaxc_defs.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define EV_TO_KCAL_PER_MOL 14.4
+//#define DANGER_ZONE 0.95
+//#define LOOSE_ZONE 0.7
+#define SQR(x) ((x)*(x))
+#define CUBE(x) ((x)*(x)*(x))
+#define MIN_NBRS 100
+
+/* ---------------------------------------------------------------------- */
+
+FixQEqReaxOMP::FixQEqReaxOMP(LAMMPS *lmp, int narg, char **arg) :
+ FixQEqReax(lmp, narg, arg)
+{
+ if (narg<8 || narg>9) error->all(FLERR,"Illegal fix qeq/reax/omp command");
+
+ b_temp = NULL;
+
+ // ASPC: Kolafa, J. Comp. Chem., 25(3), 335 (2003)
+ do_aspc = 0;
+ aspc_order = 1;
+ // Must be consistent with nprev to store history: nprev = aspc_order + 2
+ aspc_order_max = nprev - 2;
+ aspc_omega = 0.0;
+ aspc_b = NULL;
+}
+
+FixQEqReaxOMP::~FixQEqReaxOMP()
+{
+ memory->destroy(b_temp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::post_constructor()
+{
+ pertype_parameters(pertype_option);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::allocate_storage()
+{
+ FixQEqReax::allocate_storage();
+
+ // dual CG support
+ int size = nmax;
+ if (dual_enabled) size*= 2;
+ memory->create(b_temp, comm->nthreads, size, "qeq/reax/omp:b_temp");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::deallocate_storage()
+{
+ memory->destroy(b_temp);
+
+ FixQEqReax::deallocate_storage();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::init()
+{
+ FixQEqReax::init();
+
+ // APSC setup
+ if (do_aspc) {
+ memory->create(aspc_b, aspc_order_max+2, "qeq/reax/aspc_b");
+
+ // Calculate damping factor
+ double o = double(aspc_order);
+ aspc_omega = (o+2.0) / (2*o+3.0);
+
+ // Calculate B coefficients
+ double c = (4.0 * o + 6.0) / (o + 3.0);
+ aspc_b[0] = c;
+
+ double n = 1.0;
+ double d = 4.0;
+ double s = -1.0;
+ double f = 2.0;
+
+ for (int i=1; i<aspc_order_max+2; i++) {
+ c*= (o + n) / (o + d);
+ aspc_b[i] = s * f * c;
+
+ s *= -1.0;
+ f += 1.0;
+ n -= 1.0;
+ d += 1.0;
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::compute_H()
+{
+ int inum, *ilist, *numneigh, **firstneigh;
+ double SMALL = 0.0001;
+
+ int *type = atom->type;
+ tagint * tag = atom->tag;
+ double **x = atom->x;
+ int *mask = atom->mask;
+
+ if (reaxc) {
+ inum = reaxc->list->inum;
+ ilist = reaxc->list->ilist;
+ numneigh = reaxc->list->numneigh;
+ firstneigh = reaxc->list->firstneigh;
+ } else {
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+ }
+ int ai, num_nbrs;
+
+ // sumscan of the number of neighbors per atom to determine the offsets
+ // most likely, we are overallocating. desirable to work on this part
+ // to reduce the memory footprint of the far_nbrs list.
+
+ num_nbrs = 0;
+
+ for (int itr_i = 0; itr_i < inum; ++itr_i) {
+ ai = ilist[itr_i];
+ H.firstnbr[ai] = num_nbrs;
+ num_nbrs += numneigh[ai];
+ }
+
+ // fill in the H matrix
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+ {
+ int i, j, ii, jj, mfill, jnum, flag;
+ int *jlist;
+ double dx, dy, dz, r_sqr;
+
+ mfill = 0;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ if (mask[i] & groupbit) {
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+ mfill = H.firstnbr[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+
+ dx = x[j][0] - x[i][0];
+ dy = x[j][1] - x[i][1];
+ dz = x[j][2] - x[i][2];
+ r_sqr = SQR(dx) + SQR(dy) + SQR(dz);
+
+ flag = 0;
+ if (r_sqr <= SQR(swb)) {
+ if (j < n) flag = 1;
+ else if (tag[i] < tag[j]) flag = 1;
+ else if (tag[i] == tag[j]) {
+ if (dz > SMALL) flag = 1;
+ else if (fabs(dz) < SMALL) {
+ if (dy > SMALL) flag = 1;
+ else if (fabs(dy) < SMALL && dx > SMALL) flag = 1;
+ }
+ }
+ }
+
+ if (flag) {
+ H.jlist[mfill] = j;
+ H.val[mfill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]] );
+ mfill++;
+ }
+ }
+
+ H.numnbrs[i] = mfill - H.firstnbr[i];
+ }
+ }
+
+ if (mfill >= H.m) {
+ char str[128];
+ sprintf(str,"H matrix size has been exceeded: mfill=%d H.m=%d\n",
+ mfill, H.m);
+ error->warning(FLERR,str);
+ error->all(FLERR,"Fix qeq/reax/omp has insufficient QEq matrix size");
+ }
+ } // omp
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::init_storage()
+{
+ int NN;
+
+ if (reaxc) NN = reaxc->list->inum + reaxc->list->gnum;
+ else NN = list->inum + list->gnum;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static)
+#endif
+ for (int i = 0; i < NN; i++) {
+ Hdia_inv[i] = 1. / eta[atom->type[i]];
+ b_s[i] = -chi[atom->type[i]];
+ b_t[i] = -1.0;
+ b_prc[i] = 0;
+ b_prm[i] = 0;
+ s[i] = t[i] = 0;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::pre_force(int vflag)
+{
+
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase, funcstartTimeBase;
+ funcstartTimeBase = MPI_Wtime();
+#endif
+
+ double t_start, t_end;
+
+ if (update->ntimestep % nevery) return;
+ if (comm->me == 0) t_start = MPI_Wtime();
+
+ n = atom->nlocal;
+ N = atom->nlocal + atom->nghost;
+
+ // grow arrays if necessary
+ // need to be atom->nmax in length
+
+ if (atom->nmax > nmax) reallocate_storage();
+ if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
+ reallocate_matrix();
+
+#ifdef OMP_TIMING
+ startTimeBase = MPI_Wtime();
+#endif
+
+ init_matvec();
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEINITMVINDEX] += (endTimeBase-startTimeBase);
+ startTimeBase = endTimeBase;
+#endif
+
+ if (dual_enabled) {
+ matvecs = dual_CG(b_s, b_t, s, t); // OMP_TIMING inside dual_CG
+ } else {
+ matvecs_s = CG(b_s, s); // CG on s - parallel
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTECG1INDEX] += (endTimeBase-startTimeBase);
+ ompTimingCount[COMPUTECG1INDEX]++;
+ ompTimingCGCount[COMPUTECG1INDEX]+= matvecs_s;
+ startTimeBase = endTimeBase;
+#endif
+
+ matvecs_t = CG(b_t, t); // CG on t - parallel
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTECG2INDEX] += (endTimeBase-startTimeBase);
+ ompTimingCount[COMPUTECG2INDEX]++;
+ ompTimingCGCount[COMPUTECG2INDEX]+= matvecs_t;
+ startTimeBase = endTimeBase;
+#endif
+
+ } // if (dual_enabled)
+
+#ifdef OMP_TIMING
+ startTimeBase = MPI_Wtime();
+#endif
+
+ calculate_Q();
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTECALCQINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+ if (comm->me == 0) {
+ t_end = MPI_Wtime();
+ qeq_time = t_end - t_start;
+ }
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEQEQINDEX] += (endTimeBase-funcstartTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::init_matvec()
+{
+#ifdef OMP_TIMING
+ long endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ /* fill-in H matrix */
+ compute_H();
+
+ int nn,i;
+ int *ilist;
+
+ if (reaxc) {
+ nn = reaxc->list->inum;
+ ilist = reaxc->list->ilist;
+ } else {
+ nn = list->inum;
+ ilist = list->ilist;
+ }
+
+ // Should really be more careful with initialization and first (aspc_order+2) MD steps
+ if (do_aspc) {
+
+ double m_aspc_omega = 1.0 - aspc_omega;
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i)
+#endif
+ for (int ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+
+ /* init pre-conditioner for H and init solution vectors */
+ Hdia_inv[i] = 1. / eta[ atom->type[i] ];
+ b_s[i] = -chi[ atom->type[i] ];
+ b_t[i] = -1.0;
+
+ // Predictor Step
+ double tp = 0.0;
+ double sp = 0.0;
+ for (int j=0; j<aspc_order+2; j++) {
+ tp+= aspc_b[j] * t_hist[i][j];
+ sp+= aspc_b[j] * s_hist[i][j];
+ }
+
+ // Corrector Step
+ t[i] = aspc_omega * t_hist[i][0] + m_aspc_omega * tp;
+ s[i] = aspc_omega * s_hist[i][0] + m_aspc_omega * sp;
+ }
+ }
+
+ } else {
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i)
+#endif
+ for (int ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+
+ /* init pre-conditioner for H and init solution vectors */
+ Hdia_inv[i] = 1. / eta[ atom->type[i] ];
+ b_s[i] = -chi[ atom->type[i] ];
+ b_t[i] = -1.0;
+
+ /* linear extrapolation for s & t from previous solutions */
+ //s[i] = 2 * s_hist[i][0] - s_hist[i][1];
+ //t[i] = 2 * t_hist[i][0] - t_hist[i][1];
+
+ /* quadratic extrapolation for s & t from previous solutions */
+ //s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
+ t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] );
+
+ /* cubic extrapolation for s & t from previous solutions */
+ s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
+ //t[i] = 4*(t_hist[i][0]+t_hist[i][2])-(6*t_hist[i][1]+t_hist[i][3]);
+ }
+ }
+ }
+
+ pack_flag = 2;
+ comm->forward_comm_fix(this); //Dist_vector( s );
+ pack_flag = 3;
+ comm->forward_comm_fix(this); //Dist_vector( t );
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEMVCOMPINDEX] += (long) (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixQEqReaxOMP::CG( double *b, double *x)
+{
+ int i, ii, imax;
+ double alpha, beta, b_norm;
+ double sig_old, sig_new;
+
+ double my_buf[2], buf[2];
+
+ int nn, jj;
+ int *ilist;
+ if (reaxc) {
+ nn = reaxc->list->inum;
+ ilist = reaxc->list->ilist;
+ } else {
+ nn = list->inum;
+ ilist = list->ilist;
+ }
+
+ imax = 200;
+
+ pack_flag = 1;
+ sparse_matvec( &H, x, q );
+ comm->reverse_comm_fix( this); //Coll_Vector( q );
+
+ double tmp1, tmp2;
+ tmp1 = tmp2 = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2)
+#endif
+ for (jj = 0; jj < nn; ++jj) {
+ i = ilist[jj];
+ if (atom->mask[i] & groupbit) {
+ r[i] = b[i] - q[i];
+ d[i] = r[i] * Hdia_inv[i]; //pre-condition
+
+ tmp1 += b[i] * b[i];
+ tmp2 += r[i] * d[i];
+ }
+ }
+
+ my_buf[0] = tmp1;
+ my_buf[1] = tmp2;
+
+ MPI_Allreduce(&my_buf, &buf, 2, MPI_DOUBLE, MPI_SUM, world);
+
+ b_norm = sqrt(buf[0]);
+ sig_new = buf[1];
+
+ for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) {
+ comm->forward_comm_fix(this); //Dist_vector( d );
+ sparse_matvec( &H, d, q );
+ comm->reverse_comm_fix(this); //Coll_vector( q );
+
+ tmp1 = 0.0;
+#if defined(_OPENMP)
+#pragma omp parallel
+#endif
+ {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1)
+#endif
+ for (jj = 0; jj < nn; jj++) {
+ ii = ilist[jj];
+ if (atom->mask[ii] & groupbit) tmp1 += d[ii] * q[ii];
+ }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp master
+#endif
+ {
+ MPI_Allreduce(&tmp1, &tmp2, 1, MPI_DOUBLE, MPI_SUM, world);
+
+ alpha = sig_new / tmp2;
+ tmp1 = 0.0;
+ }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1)
+#endif
+ for (jj = 0; jj < nn; jj++) {
+ ii = ilist[jj];
+ if (atom->mask[ii] & groupbit) {
+ x[ii] += alpha * d[ii];
+ r[ii] -= alpha * q[ii];
+
+ // pre-conditioning
+ p[ii] = r[ii] * Hdia_inv[ii];
+ tmp1 += r[ii] * p[ii];
+ }
+ }
+ } // omp parallel
+
+ sig_old = sig_new;
+
+ MPI_Allreduce(&tmp1, &tmp2, 1, MPI_DOUBLE, MPI_SUM, world);
+
+ sig_new = tmp2;
+ beta = sig_new / sig_old;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii)
+#endif
+ for (jj = 0; jj < nn; jj++) {
+ ii = ilist[jj];
+ if (atom->mask[ii] & groupbit) d[ii] = p[ii] + beta * d[ii];
+ }
+ }
+
+ if (i >= imax && comm->me == 0) {
+ char str[128];
+ sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations "
+ "at " BIGINT_FORMAT " step",i,update->ntimestep);
+ error->warning(FLERR,str);
+ }
+
+ return i;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::sparse_matvec( sparse_matrix *A, double *x, double *b)
+{
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+ {
+ int i, j, itr_j;
+ int nn, NN, ii;
+ int *ilist;
+ int nthreads = comm->nthreads;
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+
+ if (reaxc) {
+ nn = reaxc->list->inum;
+ NN = reaxc->list->inum + reaxc->list->gnum;
+ ilist = reaxc->list->ilist;
+ } else {
+ nn = list->inum;
+ NN = list->inum + list->gnum;
+ ilist = list->ilist;
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) b[i] = eta[ atom->type[i] ] * x[i];
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = nn; ii < NN; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) b[i] = 0;
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < NN; ++i)
+ for (int t=0; t<nthreads; t++) b_temp[t][i] = 0.0;
+
+ // Wait for b accumulated and b_temp zeroed.
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+ j = A->jlist[itr_j];
+ b[i] += A->val[itr_j] * x[j];
+
+ b_temp[tid][j] += A->val[itr_j] * x[i];
+ }
+ }
+ }
+
+ // Wait till b_temp accumulated
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < NN; ++i)
+ for (int t = 0; t < nthreads; ++t) b[i] += b_temp[t][i];
+
+ } //end omp parallel
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::calculate_Q()
+{
+ int i;
+ double *q = atom->q;
+
+ int nn;
+ int *ilist;
+
+ if (reaxc) {
+ nn = reaxc->list->inum;
+ ilist = reaxc->list->ilist;
+ } else {
+ nn = list->inum;
+ ilist = list->ilist;
+ }
+
+ double tmp1, tmp2;
+ tmp1 = tmp2 = 0.0;
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2)
+#endif
+ for (int ii = 0; ii < nn; ii++) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ tmp1 += s[i];
+ tmp2 += t[i];
+ }
+ }
+
+ double my_buf[2], buf[2];
+ buf[0] = 0.0;
+ buf[1] = 0.0;
+
+ my_buf[0] = tmp1;
+ my_buf[1] = tmp2;
+
+ MPI_Allreduce(&my_buf,&buf,2,MPI_DOUBLE,MPI_SUM,world);
+
+ double u = buf[0] / buf[1];
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) private(i)
+#endif
+ for (int ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ q[i] = s[i] - u * t[i];
+
+ // backup s & t
+ for (int k = 4; k > 0; --k) {
+ s_hist[i][k] = s_hist[i][k-1];
+ t_hist[i][k] = t_hist[i][k-1];
+ }
+ s_hist[i][0] = s[i];
+ t_hist[i][0] = t[i];
+ }
+ }
+
+ pack_flag = 4;
+ comm->forward_comm_fix( this); //Dist_vector( atom->q );
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::vector_sum( double* dest, double c, double* v,
+ double d, double* y, int k)
+{
+ int i;
+ int *ilist;
+
+ if (reaxc) ilist = reaxc->list->ilist;
+ else ilist = list->ilist;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) private(i)
+#endif
+ for (int ii=0; ii<k; ii++) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) dest[i] = c * v[i] + d * y[i];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::vector_add( double* dest, double c, double* v, int k)
+{
+ int i;
+ int *ilist;
+
+ if (reaxc) ilist = reaxc->list->ilist;
+ else ilist = list->ilist;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) private(i)
+#endif
+ for (int ii=0; ii<k; ii++) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) dest[i] += c * v[i];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* ---------------------------------------------------------------------- */
+/* dual CG support */
+/* ---------------------------------------------------------------------- */
+
+int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2)
+{
+
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ int i, imax;
+ double alpha_s, alpha_t, beta_s, beta_t, b_norm_s, b_norm_t;
+ double sig_old_s, sig_old_t, sig_new_s, sig_new_t;
+
+ double my_buf[4], buf[4];
+
+ int nn, ii, jj;
+ int *ilist;
+ if (reaxc) {
+ nn = reaxc->list->inum;
+ ilist = reaxc->list->ilist;
+ } else {
+ nn = list->inum;
+ ilist = list->ilist;
+ }
+
+ imax = 200;
+
+ pack_flag = 5; // forward 2x d and reverse 2x q
+ dual_sparse_matvec( &H, x1, x2, q );
+ comm->reverse_comm_fix( this); //Coll_Vector( q );
+
+ double tmp1, tmp2, tmp3, tmp4;
+ tmp1 = tmp2 = tmp3 = tmp4 = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2,tmp3,tmp4)
+#endif
+ for (jj = 0; jj < nn; ++jj) {
+ i = ilist[jj];
+ if (atom->mask[i] & groupbit) {
+ int indxI = 2 * i;
+ r[indxI ] = b1[i] - q[indxI ];
+ r[indxI+1] = b2[i] - q[indxI+1];
+
+ d[indxI ] = r[indxI ] * Hdia_inv[i]; //pre-condition
+ d[indxI+1] = r[indxI+1] * Hdia_inv[i];
+
+ tmp1 += b1[i] * b1[i];
+ tmp2 += b2[i] * b2[i];
+
+ tmp3 += r[indxI ] * d[indxI ];
+ tmp4 += r[indxI+1] * d[indxI+1];
+ }
+ }
+
+ my_buf[0] = tmp1;
+ my_buf[1] = tmp2;
+ my_buf[2] = tmp3;
+ my_buf[3] = tmp4;
+
+ MPI_Allreduce(&my_buf, &buf, 4, MPI_DOUBLE, MPI_SUM, world);
+
+ b_norm_s = sqrt(buf[0]);
+ b_norm_t = sqrt(buf[1]);
+
+ sig_new_s = buf[2];
+ sig_new_t = buf[3];
+
+ for (i = 1; i < imax; ++i) {
+ comm->forward_comm_fix(this); //Dist_vector( d );
+ dual_sparse_matvec( &H, d, q );
+ comm->reverse_comm_fix(this); //Coll_vector( q );
+
+ tmp1 = tmp2 = 0.0;
+#if defined(_OPENMP)
+#pragma omp parallel
+#endif
+ {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2)
+#endif
+ for (jj = 0; jj < nn; jj++) {
+ ii = ilist[jj];
+ if (atom->mask[ii] & groupbit) {
+ int indxI = 2 * ii;
+ tmp1 += d[indxI ] * q[indxI ];
+ tmp2 += d[indxI+1] * q[indxI+1];
+ }
+ }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp master
+#endif
+ {
+ my_buf[0] = tmp1;
+ my_buf[1] = tmp2;
+
+ MPI_Allreduce(&my_buf, &buf, 2, MPI_DOUBLE, MPI_SUM, world);
+
+ alpha_s = sig_new_s / buf[0];
+ alpha_t = sig_new_t / buf[1];
+
+ tmp1 = tmp2 = 0.0;
+ }
+
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2)
+#endif
+ for (jj = 0; jj < nn; jj++) {
+ ii = ilist[jj];
+ if (atom->mask[ii] & groupbit) {
+ int indxI = 2 * ii;
+ x1[ii] += alpha_s * d[indxI ];
+ x2[ii] += alpha_t * d[indxI+1];
+
+ r[indxI ] -= alpha_s * q[indxI ];
+ r[indxI+1] -= alpha_t * q[indxI+1];
+
+ // pre-conditioning
+ p[indxI ] = r[indxI ] * Hdia_inv[ii];
+ p[indxI+1] = r[indxI+1] * Hdia_inv[ii];
+
+ tmp1 += r[indxI ] * p[indxI ];
+ tmp2 += r[indxI+1] * p[indxI+1];
+ }
+ }
+ } // omp parallel
+
+ my_buf[0] = tmp1;
+ my_buf[1] = tmp2;
+
+ sig_old_s = sig_new_s;
+ sig_old_t = sig_new_t;
+
+ MPI_Allreduce(&my_buf, &buf, 2, MPI_DOUBLE, MPI_SUM, world);
+
+ sig_new_s = buf[0];
+ sig_new_t = buf[1];
+
+ if (sqrt(sig_new_s)/b_norm_s <= tolerance
+ || sqrt(sig_new_t)/b_norm_t <= tolerance) break;
+
+ beta_s = sig_new_s / sig_old_s;
+ beta_t = sig_new_t / sig_old_t;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) private(ii)
+#endif
+ for (jj = 0; jj < nn; jj++) {
+ ii = ilist[jj];
+ if (atom->mask[ii] & groupbit) {
+ int indxI = 2 * ii;
+
+ d[indxI ] = p[indxI ] + beta_s * d[indxI ];
+ d[indxI+1] = p[indxI+1] + beta_t * d[indxI+1];
+ }
+ }
+ }
+
+ i++;
+ matvecs_s = matvecs_t = i; // The plus one makes consistent with count from CG()
+ matvecs = i;
+
+ // Timing info for iterating s&t together
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTECG1INDEX] += (endTimeBase-startTimeBase);
+ ompTimingCount[COMPUTECG1INDEX]++;
+ ompTimingCGCount[COMPUTECG1INDEX]+= i;
+ startTimeBase = endTimeBase;
+#endif
+
+ // If necessary, converge other system
+ if (sqrt(sig_new_s)/b_norm_s > tolerance) {
+ pack_flag = 2;
+ comm->forward_comm_fix(this); // x1 => s
+
+ i+= CG(b1, x1);
+ matvecs_s = i;
+ }
+ else if (sqrt(sig_new_t)/b_norm_t > tolerance) {
+ pack_flag = 3;
+ comm->forward_comm_fix(this); // x2 => t
+
+ i+= CG(b2, x2);
+ matvecs_t = i;
+ }
+
+ // Timing info for remainder of s or t
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTECG2INDEX] += (endTimeBase-startTimeBase);
+ ompTimingCount[COMPUTECG2INDEX]++;
+ ompTimingCGCount[COMPUTECG2INDEX]+= i - matvecs;
+ startTimeBase = endTimeBase;
+#endif
+
+ if ( i >= imax && comm->me == 0) {
+ char str[128];
+ sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations "
+ "at " BIGINT_FORMAT " step",i,update->ntimestep);
+ error->warning(FLERR,str);
+ }
+
+ return i;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x1, double *x2, double *b)
+{
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+ {
+ int i, j, itr_j;
+ int nn, NN, ii;
+ int *ilist;
+ int indxI, indxJ;
+
+ int nthreads = comm->nthreads;
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+
+ if (reaxc) {
+ nn = reaxc->list->inum;
+ NN = reaxc->list->inum + reaxc->list->gnum;
+ ilist = reaxc->list->ilist;
+ } else {
+ nn = list->inum;
+ NN = list->inum + list->gnum;
+ ilist = list->ilist;
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ indxI = 2 * i;
+ b[indxI ] = eta[ atom->type[i] ] * x1[i];
+ b[indxI+1] = eta[ atom->type[i] ] * x2[i];
+ }
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = nn; ii < NN; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ indxI = 2 * i;
+ b[indxI] = 0;
+ b[indxI+1] = 0;
+ }
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < NN; ++i) {
+ indxI = 2 * i;
+ for (int t=0; t<nthreads; t++) {
+ b_temp[t][indxI ] = 0.0;
+ b_temp[t][indxI+1] = 0.0;
+ }
+ }
+
+ // Wait for b accumulated and b_temp zeroed
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ indxI = 2 * i;
+ for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+ j = A->jlist[itr_j];
+ indxJ = 2 * j;
+ b[indxI ] += A->val[itr_j] * x1[j];
+ b[indxI+1] += A->val[itr_j] * x2[j];
+
+ b_temp[tid][indxJ ] += A->val[itr_j] * x1[i];
+ b_temp[tid][indxJ+1] += A->val[itr_j] * x2[i];
+ }
+ }
+ }
+
+ // Wait till b_temp accumulated
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < NN; ++i) {
+ indxI = 2 * i;
+ for (int t = 0; t < nthreads; ++t) {
+ b[indxI ] += b_temp[t][indxI ];
+ b[indxI+1] += b_temp[t][indxI+1];
+ }
+ }
+
+ } // omp parallel
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqReaxOMP::dual_sparse_matvec( sparse_matrix *A, double *x, double *b )
+{
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+ {
+ int i, j, itr_j;
+ int nn, NN, ii;
+ int *ilist;
+ int indxI, indxJ;
+
+ int nthreads = comm->nthreads;
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+
+ if (reaxc) {
+ nn = reaxc->list->inum;
+ NN = reaxc->list->inum + reaxc->list->gnum;
+ ilist = reaxc->list->ilist;
+ } else {
+ nn = list->inum;
+ NN = list->inum + list->gnum;
+ ilist = list->ilist;
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ indxI = 2 * i;
+ b[indxI ] = eta[ atom->type[i] ] * x[indxI ];
+ b[indxI+1] = eta[ atom->type[i] ] * x[indxI+1];
+ }
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = nn; ii < NN; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ indxI = 2 * i;
+ b[indxI] = 0;
+ b[indxI+1] = 0;
+ }
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < NN; ++i) {
+ indxI = 2 * i;
+ for (int t=0; t<nthreads; t++) {
+ b_temp[t][indxI ] = 0.0;
+ b_temp[t][indxI+1] = 0.0;
+ }
+ }
+
+ // Wait for b accumulated and b_temp zeroed
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (ii = 0; ii < nn; ++ii) {
+ i = ilist[ii];
+ if (atom->mask[i] & groupbit) {
+ indxI = 2 * i;
+ for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+ j = A->jlist[itr_j];
+ indxJ = 2 * j;
+ b[indxI ] += A->val[itr_j] * x[indxJ ];
+ b[indxI+1] += A->val[itr_j] * x[indxJ+1];
+
+ b_temp[tid][indxJ ] += A->val[itr_j] * x[indxI ];
+ b_temp[tid][indxJ+1] += A->val[itr_j] * x[indxI+1];
+ }
+ }
+ }
+
+ // Wait till b_temp accumulated
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < NN; ++i) {
+ indxI = 2 * i;
+ for (int t = 0; t < nthreads; ++t) {
+ b[indxI ] += b_temp[t][indxI ];
+ b[indxI+1] += b_temp[t][indxI+1];
+ }
+ }
+ } // omp parallel
+}
diff --git a/src/USER-OMP/fix_qeq_reax_omp.h b/src/USER-OMP/fix_qeq_reax_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..078ba3b9af55171d61efec56d84b2e2c121da4d7
--- /dev/null
+++ b/src/USER-OMP/fix_qeq_reax_omp.h
@@ -0,0 +1,76 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hasan Metin Aktulga, Purdue University
+ (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(qeq/reax/omp,FixQEqReaxOMP)
+
+#else
+
+#ifndef LMP_FIX_QEQ_REAX_OMP_H
+#define LMP_FIX_QEQ_REAX_OMP_H
+
+#include "fix_qeq_reax.h"
+
+namespace LAMMPS_NS {
+
+class FixQEqReaxOMP : public FixQEqReax {
+
+ public:
+ FixQEqReaxOMP(class LAMMPS *, int, char **);
+ ~FixQEqReaxOMP();
+ virtual void init();
+ virtual void init_storage();
+ virtual void pre_force(int);
+ virtual void post_constructor();
+
+ protected:
+ double **b_temp;
+
+ int do_aspc;
+ int aspc_order, aspc_order_max;
+ double aspc_omega;
+ double * aspc_b;
+
+ virtual void allocate_storage();
+ virtual void deallocate_storage();
+ virtual void init_matvec();
+ virtual void compute_H();
+
+ virtual int CG(double*,double*);
+ virtual void sparse_matvec(sparse_matrix*,double*,double*);
+ virtual void calculate_Q();
+
+ virtual void vector_sum(double*,double,double*,double,double*,int);
+ virtual void vector_add(double*, double, double*,int);
+
+ // dual CG support
+ virtual int dual_CG(double*,double*,double*,double*);
+ virtual void dual_sparse_matvec(sparse_matrix*,double*,double*,double*);
+ virtual void dual_sparse_matvec(sparse_matrix*,double*,double*);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index d5bacc0320ec7fe485453da9ea5aa9a7dacb3be5..f3ef1d2985adf542a625542affda2803acb53d29 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -39,7 +39,7 @@ using namespace MathConst;
enum{SINGLE,MOLECULE,GROUP}; // same as in FixRigid
-#define EINERTIA 0.4 // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid
typedef struct { double x,y,z; } dbl3_t;
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index a260899aefef848033574327a802b2b4f8cd823e..e3939a829d33a308dabc29c3ae0787f75f964712 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -37,7 +37,7 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
-#define EINERTIA 0.4 // moment of inertia prefactor for ellipsoid
+#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid
enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d9e0fb9297287a87fadcb5b614099a1326453fb5
--- /dev/null
+++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp
@@ -0,0 +1,106 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_full_bin_atomonly_omp.h"
+#include "npair_omp.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "domain.h"
+#include "my_page.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace NeighConst;
+
+/* ---------------------------------------------------------------------- */
+
+NPairFullBinAtomonlyOmp::NPairFullBinAtomonlyOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+ binned neighbor list construction for all neighbors
+ every neighbor pair appears in list of both atoms i and j
+------------------------------------------------------------------------- */
+
+void NPairFullBinAtomonlyOmp::build(NeighList *list)
+{
+ const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
+
+ NPAIR_OMP_INIT;
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(list)
+#endif
+ NPAIR_OMP_SETUP(nlocal);
+
+ int i,j,k,n,itype,jtype,ibin;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ int *neighptr;
+
+ double **x = atom->x;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ tagint *molecule = atom->molecule;
+
+ int *ilist = list->ilist;
+ int *numneigh = list->numneigh;
+ int **firstneigh = list->firstneigh;
+
+ // each thread has its own page allocator
+ MyPage<int> &ipage = list->ipage[tid];
+ ipage.reset();
+
+ // loop over owned atoms, storing neighbors
+
+ for (i = ifrom; i < ito; i++) {
+
+ n = 0;
+ neighptr = ipage.vget();
+
+ itype = type[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+
+ // loop over all atoms in surrounding bins in stencil including self
+ // skip i = j
+
+ ibin = atom2bin[i];
+
+ for (k = 0; k < nstencil; k++) {
+ for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
+ if (i == j) continue;
+
+ jtype = type[j];
+ if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j;
+ }
+ }
+
+ ilist[i] = i;
+ firstneigh[i] = neighptr;
+ numneigh[i] = n;
+ ipage.vgot(n);
+ if (ipage.status())
+ error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+ }
+ NPAIR_OMP_CLOSE;
+ list->inum = nlocal;
+ list->gnum = 0;
+}
diff --git a/src/USER-INTEL/npair_half_bin_newtoff_intel.h b/src/USER-OMP/npair_full_bin_atomonly_omp.h
similarity index 54%
rename from src/USER-INTEL/npair_half_bin_newtoff_intel.h
rename to src/USER-OMP/npair_full_bin_atomonly_omp.h
index ccb4560909aa66ef01c84343e09a2da24aea26d5..643bf193a22b5d05814be534a3a96fce456b4987 100644
--- a/src/USER-INTEL/npair_half_bin_newtoff_intel.h
+++ b/src/USER-OMP/npair_full_bin_atomonly_omp.h
@@ -13,32 +13,25 @@
#ifdef NPAIR_CLASS
-NPairStyle(half/bin/newtoff/intel,
- NPairHalfBinNewtoffIntel,
- NP_HALF | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_INTEL)
+NPairStyle(full/bin/atomonly/omp,
+ NPairFullBinAtomonlyOmp,
+ NP_FULL | NP_BIN | NP_ATOMONLY | NP_OMP |
+ NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
#else
-#ifndef LMP_NPAIR_HALF_BIN_NEWTOFF_INTEL_H
-#define LMP_NPAIR_HALF_BIN_NEWTOFF_INTEL_H
+#ifndef LMP_NPAIR_FULL_BIN_ATOMONLY_OMP_H
+#define LMP_NPAIR_FULL_BIN_ATOMONLY_OMP_H
-#include "npair_intel.h"
-#include "fix_intel.h"
+#include "npair.h"
namespace LAMMPS_NS {
-class NPairHalfBinNewtoffIntel : public NPairIntel {
+class NPairFullBinAtomonlyOmp : public NPair {
public:
- NPairHalfBinNewtoffIntel(class LAMMPS *);
- ~NPairHalfBinNewtoffIntel() {}
+ NPairFullBinAtomonlyOmp(class LAMMPS *);
+ ~NPairFullBinAtomonlyOmp() {}
void build(class NeighList *);
-
- private:
- template <class flt_t, class acc_t>
- void hbnni(NeighList *, IntelBuffers<flt_t,acc_t> *);
- template <class flt_t, class acc_t, int>
- void hbnni(const int, NeighList *, IntelBuffers<flt_t,acc_t> *, const int,
- const int);
};
}
@@ -48,5 +41,4 @@ class NPairHalfBinNewtoffIntel : public NPairIntel {
/* ERROR/WARNING messages:
-
*/
diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..02d98ff6ab46691ba77643d7a812ad42f410b72d
--- /dev/null
+++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp
@@ -0,0 +1,126 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_half_bin_atomonly_newton_omp.h"
+#include "npair_omp.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "domain.h"
+#include "my_page.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalfBinAtomonlyNewtonOmp::NPairHalfBinAtomonlyNewtonOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+ binned neighbor list construction with full Newton's 3rd law
+ each owned atom i checks its own bin and other bins in Newton stencil
+ every pair stored exactly once by some processor
+------------------------------------------------------------------------- */
+
+void NPairHalfBinAtomonlyNewtonOmp::build(NeighList *list)
+{
+ const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
+
+ NPAIR_OMP_INIT;
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(list)
+#endif
+ NPAIR_OMP_SETUP(nlocal);
+
+ int i,j,k,n,itype,jtype,ibin;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ int *neighptr;
+
+ // loop over each atom, storing neighbors
+
+ double **x = atom->x;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ tagint *molecule = atom->molecule;
+
+ int *ilist = list->ilist;
+ int *numneigh = list->numneigh;
+ int **firstneigh = list->firstneigh;
+
+ // each thread has its own page allocator
+ MyPage<int> &ipage = list->ipage[tid];
+ ipage.reset();
+
+ for (i = ifrom; i < ito; i++) {
+
+ n = 0;
+ neighptr = ipage.vget();
+
+ itype = type[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+
+ // loop over rest of atoms in i's bin, ghosts are at end of linked list
+ // if j is owned atom, store it, since j is beyond i in linked list
+ // if j is ghost, only store if j coords are "above and to the right" of i
+
+ for (j = bins[i]; j >= 0; j = bins[j]) {
+ if (j >= nlocal) {
+ if (x[j][2] < ztmp) continue;
+ if (x[j][2] == ztmp) {
+ if (x[j][1] < ytmp) continue;
+ if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
+ }
+ }
+
+ jtype = type[j];
+ if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j;
+ }
+
+ // loop over all atoms in other bins in stencil, store every pair
+
+ ibin = atom2bin[i];
+ for (k = 0; k < nstencil; k++) {
+ for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
+ jtype = type[j];
+ if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq <= cutneighsq[itype][jtype]) neighptr[n++] = j;
+ }
+ }
+
+ ilist[i] = i;
+ firstneigh[i] = neighptr;
+ numneigh[i] = n;
+ ipage.vgot(n);
+ if (ipage.status())
+ error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+ }
+ NPAIR_OMP_CLOSE;
+ list->inum = nlocal;
+}
diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..63223fd0bcc10b1f22c6ddaa511f6b8e53e35b3b
--- /dev/null
+++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+NPairStyle(half/bin/atomonly/newton/omp,
+ NPairHalfBinAtomonlyNewtonOmp,
+ NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_OMP | NP_ORTHO)
+
+#else
+
+#ifndef LMP_NPAIR_HALF_BIN_ATOMONLY_NEWTON_OMP_H
+#define LMP_NPAIR_HALF_BIN_ATOMONLY_NEWTON_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalfBinAtomonlyNewtonOmp : public NPair {
+ public:
+ NPairHalfBinAtomonlyNewtonOmp(class LAMMPS *);
+ ~NPairHalfBinAtomonlyNewtonOmp() {}
+ void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp
index 95f9d8b4012f1fbf495ec085bcf85f1d9ed67374..206e8e86e69374f920b12719ee0d7887ca62db8f 100644
--- a/src/USER-OMP/pair_airebo_omp.cpp
+++ b/src/USER-OMP/pair_airebo_omp.cpp
@@ -1387,6 +1387,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -1450,6 +1454,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@@ -1732,6 +1740,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -1795,6 +1807,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@@ -2332,6 +2348,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -2395,6 +2415,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@@ -2667,6 +2691,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
+ // due to kronecker(ktype, 0) term in contribution
+ // to NconjtmpI and later Nijconj
+ if (ktype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@@ -2730,6 +2758,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
+ // due to kronecker(ltype, 0) term in contribution
+ // to NconjtmpJ and later Nijconj
+ if (ltype != 0) continue;
+
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/USER-OMP/pair_comb_omp.cpp
index c776ff3026d49a75aacaa5c5784e59c76e8c5395..2a0e6ceb2354ea0361a540b824c18f1cecbdbc9f 100644
--- a/src/USER-OMP/pair_comb_omp.cpp
+++ b/src/USER-OMP/pair_comb_omp.cpp
@@ -484,7 +484,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
qfo_field(¶ms[iparam_ij],rsq1,iq,jq,fqji,fqjj);
fqi += jq * fqij + fqji;
-#if defined(_OPENMP)
+#if defined(_OPENMP) && !defined(__NVCC__)
#pragma omp atomic
#endif
qf[j] += (iq * fqij + fqjj);
@@ -511,13 +511,13 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
qfo_short(¶ms[iparam_ij],i,nj,rsq1,iq,jq,fqij,fqjj);
fqi += fqij;
-#if defined(_OPENMP)
+#if defined(_OPENMP) && !defined(__NVCC__)
#pragma omp atomic
#endif
qf[j] += fqjj;
}
-#if defined(_OPENMP)
+#if defined(_OPENMP) && !defined(__NVCC__)
#pragma omp atomic
#endif
qf[i] += fqi;
diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
index 2f1b98fc4f15b4c346cc9a5770e2ecc5094f46fd..d05b13cd10765b977adfbeff070f42a8e0e8ba63 100644
--- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
@@ -104,7 +104,7 @@ void PairLJCutTIP4PLongOMP::compute(int eflag, int vflag)
thr->timer(Timer::START);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
- if (!ncoultablebits) {
+ if (ncoultablebits) {
if (evflag) {
if (eflag) {
if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
@@ -156,6 +156,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const double * _noalias const q = atom->q;
const int * _noalias const type = atom->type;
+ const tagint * _noalias const tag = atom->tag;
const int nlocal = atom->nlocal;
const double * _noalias const special_coul = force->special_coul;
const double * _noalias const special_lj = force->special_lj;
@@ -187,8 +188,8 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
// will be the same, there is no race condition.
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
- iH1 = atom->map(atom->tag[i] + 1);
- iH2 = atom->map(atom->tag[i] + 2);
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
@@ -267,8 +268,8 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
- jH1 = atom->map(atom->tag[j] + 1);
- jH2 = atom->map(atom->tag[j] + 2);
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
@@ -301,7 +302,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
if (rsq < cut_coulsq) {
r2inv = 1 / rsq;
- if (CTABLE || rsq <= tabinnersq) {
+ if (!CTABLE || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
@@ -337,7 +338,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
// virial = sum(r x F) where each water's atoms are near xi and xj
// vlist stores 2,4,6 atoms whose forces contribute to virial
- if (EVFLAG) {
+ if (VFLAG) {
n = 0;
key = 0;
}
@@ -354,11 +355,11 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
v[3] = x[i].x * dely * cforce;
v[4] = x[i].x * delz * cforce;
v[5] = x[i].y * delz * cforce;
+ vlist[n++] = i;
}
- if (EVFLAG) vlist[n++] = i;
} else {
- if (EVFLAG) key++;
+ if (VFLAG) key++;
fdx = delx*cforce;
fdy = dely*cforce;
@@ -393,8 +394,6 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
- }
- if (EVFLAG) {
vlist[n++] = i;
vlist[n++] = iH1;
vlist[n++] = iH2;
@@ -413,11 +412,11 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
v[3] -= x[j].x * dely * cforce;
v[4] -= x[j].x * delz * cforce;
v[5] -= x[j].y * delz * cforce;
+ vlist[n++] = j;
}
- if (EVFLAG) vlist[n++] = j;
} else {
- if (EVFLAG) key += 2;
+ if (VFLAG) key += 2;
fdx = -delx*cforce;
fdy = -dely*cforce;
@@ -452,8 +451,6 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
- }
- if (EVFLAG) {
vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
@@ -461,7 +458,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
}
if (EFLAG) {
- if (CTABLE || rsq <= tabinnersq)
+ if (!CTABLE || rsq <= tabinnersq)
ecoul = prefactor*erfc;
else {
table = etable[itable] + fraction*detable[itable];
diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
index 5072496cc6a6e6270439dd298cbedfb2f07cd4b4..1c8f60d7dcb1c141d69e370fdff8bf0f5aef09d4 100644
--- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
@@ -15,13 +15,14 @@
#include <math.h>
#include "pair_lj_long_tip4p_long_omp.h"
#include "atom.h"
+#include "domain.h"
#include "comm.h"
#include "math_vector.h"
#include "force.h"
#include "neighbor.h"
-#include "neigh_list.h"
+#include "error.h"
#include "memory.h"
-#include "domain.h"
+#include "neigh_list.h"
#include "suffix.h"
using namespace LAMMPS_NS;
@@ -719,25 +720,27 @@ template < const int EVFLAG, const int EFLAG,
void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
{
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
- double * const * const f = thr->get_f();
- const double * const q = atom->q;
- const int * const type = atom->type;
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const double * _noalias const q = atom->q;
+ const int * _noalias const type = atom->type;
+ const tagint * _noalias const tag = atom->tag;
const int nlocal = atom->nlocal;
- const double * const special_coul = force->special_coul;
- const double * const special_lj = force->special_lj;
+ const double * _noalias const special_coul = force->special_coul;
+ const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
+ const int vflag = vflag_global || vflag_atom;
int i,j,ii,jj,jnum,itype,jtype,itable;
int n,vlist[6];
int key;
int iH1,iH2,jH1,jH2;
- double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp,evdwl,ecoul;
double fraction,table;
double r,r2inv,forcecoul,forcelj,cforce;
double factor_coul;
double grij,expm2,prefactor,t,erfc;
- double fO[3],fH[3],fd[3],v[6];
+ double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz,v[6];
dbl3_t x1,x2,xH1,xH2;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq;
@@ -763,26 +766,25 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
itype = type[i];
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
- iH1 = atom->map(atom->tag[i] + 1);
- iH2 = atom->map(atom->tag[i] + 2);
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+ if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
- // set iH1,iH2 to index of closest image to O
+ // set iH1,iH2 to closest image to O
iH1 = domain->closest_image(i,iH1);
iH2 = domain->closest_image(i,iH2);
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
- hneigh_thr[i].a = iH1;
- hneigh_thr[i].b = iH2;
hneigh_thr[i].t = 1;
-
+ hneigh_thr[i].b = iH2;
+ hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
- hneigh_thr[i].t = 1;
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+ hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
@@ -790,13 +792,14 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
jlist = firstneigh[i];
jnum = numneigh[i];
+ fxtmp=fytmp=fztmp=0.0;
offseti = offset[itype];
lj1i = lj1[itype]; lj2i = lj2[itype]; lj3i = lj3[itype]; lj4i = lj4[itype];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
ni = sbmask(j);
- factor_coul = special_coul[sbmask(j)];
+ factor_coul = special_coul[ni];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@@ -809,22 +812,22 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
r2inv = 1.0/rsq;
if (ORDER6) { // long-range lj
if (!LJTABLE || rsq <= tabinnerdispsq) {
- register double rn = r2inv*r2inv*r2inv;
- register double x2 = g2*rsq, a2 = 1.0/x2;
- x2 = a2*exp(-x2)*lj4i[jtype];
- if (ni == 0) {
- forcelj =
- (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
- if (EFLAG)
- evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
- }
- else { // special case
- register double f = special_lj[ni], t = rn*(1.0-f);
- forcelj = f*(rn *= rn)*lj1i[jtype]-
- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
- if (EFLAG)
- evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
- }
+ register double rn = r2inv*r2inv*r2inv;
+ register double x2 = g2*rsq, a2 = 1.0/x2;
+ x2 = a2*exp(-x2)*lj4i[jtype];
+ if (ni == 0) {
+ forcelj =
+ (rn*=rn)*lj1i[jtype]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
+ if (EFLAG)
+ evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
+ }
+ else { // special case
+ register double f = special_lj[ni], t = rn*(1.0-f);
+ forcelj = f*(rn *= rn)*lj1i[jtype]-
+ g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
+ if (EFLAG)
+ evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
+ }
}
else { // table real space
register union_int_float_t disp_t;
@@ -842,31 +845,31 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
- }
- else { // cut lj
- register double rn = r2inv*r2inv*r2inv;
- if (ni == 0) {
- forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
- }
- else { // special case
- register double f = special_lj[ni];
- forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
- if (EFLAG)
- evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
- }
+ }
+ else { // cut lj
+ register double rn = r2inv*r2inv*r2inv;
+ if (ni == 0) {
+ forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
+ }
+ else { // special case
+ register double f = special_lj[ni];
+ forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ if (EFLAG)
+ evdwl = f * (rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype]);
+ }
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ fxtmp += delx*forcelj;
+ fytmp += dely*forcelj;
+ fztmp += delz*forcelj;
+ f[j].x -= delx*forcelj;
+ f[j].y -= dely*forcelj;
+ f[j].z -= delz*forcelj;
if (EVFLAG) ev_tally_thr(this,i,j,nlocal, /* newton_pair = */ 1,
- evdwl,0.0,forcelj,delx,dely,delz,thr);
+ evdwl,0.0,forcelj,delx,dely,delz,thr);
}
@@ -875,211 +878,215 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
- jH1 = atom->map(atom->tag[j] + 1);
- jH2 = atom->map(atom->tag[j] + 2);
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+ if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
// set jH1,jH2 to closest image to O
jH1 = domain->closest_image(j,jH1);
jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
- hneigh_thr[j].a = jH1;
- hneigh_thr[j].b = jH2;
hneigh_thr[j].t = 1;
-
+ hneigh_thr[j].b = jH2;
+ hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
- hneigh_thr[j].t = 1;
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+ hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
- } else x2 = x[j];
- delx = x1.x - x2.x;
- dely = x1.y - x2.y;
- delz = x1.z - x2.z;
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1.x - x2.x;
+ dely = x1.y - x2.y;
+ delz = x1.z - x2.z;
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && ORDER1) {
- r2inv = 1.0 / rsq;
- if (!CTABLE || rsq <= tabinnersq) {
- r = sqrt(rsq);
- grij = g_ewald * r;
- expm2 = exp(-grij*grij);
- t = 1.0 / (1.0 + EWALD_P*grij);
- erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
- prefactor = qqrd2e * qtmp*q[j]/r;
- forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
- if (factor_coul < 1.0) {
- forcecoul -= (1.0-factor_coul)*prefactor;
- }
- } else {
- union_int_float_t rsq_lookup;
- rsq_lookup.f = rsq;
- itable = rsq_lookup.i & ncoulmask;
- itable >>= ncoulshiftbits;
- fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
- table = ftable[itable] + fraction*dftable[itable];
- forcecoul = qtmp*q[j] * table;
- if (factor_coul < 1.0) {
- table = ctable[itable] + fraction*dctable[itable];
- prefactor = qtmp*q[j] * table;
- forcecoul -= (1.0-factor_coul)*prefactor;
- }
- }
-
- cforce = forcecoul * r2inv;
-
- //if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ r2inv = 1.0 / rsq;
+ if (!CTABLE || rsq <= tabinnersq) {
+ r = sqrt(rsq);
+ grij = g_ewald * r;
+ expm2 = exp(-grij*grij);
+ t = 1.0 / (1.0 + EWALD_P*grij);
+ erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+ prefactor = qqrd2e * qtmp*q[j]/r;
+ forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+ if (factor_coul < 1.0) {
+ forcecoul -= (1.0-factor_coul)*prefactor;
+ }
+ } else {
+ union_int_float_t rsq_lookup;
+ rsq_lookup.f = rsq;
+ itable = rsq_lookup.i & ncoulmask;
+ itable >>= ncoulshiftbits;
+ fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+ table = ftable[itable] + fraction*dftable[itable];
+ forcecoul = qtmp*q[j] * table;
+ if (factor_coul < 1.0) {
+ table = ctable[itable] + fraction*dctable[itable];
+ prefactor = qtmp*q[j] * table;
+ forcecoul -= (1.0-factor_coul)*prefactor;
+ }
+ }
- // if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
+ cforce = forcecoul * r2inv;
- n = 0;
- key = 0;
+ //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ // evdwl,0.0,cforce,delx,dely,delz);
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
+ // if i,j are not O atoms, force is applied directly
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ if (EVFLAG && vflag) {
+ n = 0;
+ key = 0;
+ }
- if (EVFLAG) {
+ if (itype != typeO) {
+ fxtmp += delx * cforce;
+ fytmp += dely * cforce;
+ fztmp += delz * cforce;
+
+ if (EVFLAG && vflag) {
v[0] = x[i].x * delx * cforce;
v[1] = x[i].y * dely * cforce;
v[2] = x[i].z * delz * cforce;
v[3] = x[i].x * dely * cforce;
v[4] = x[i].x * delz * cforce;
v[5] = x[i].y * delz * cforce;
+ vlist[n++] = i;
}
- vlist[n++] = i;
- } else {
- key += 1;
- fd[0] = delx*cforce;
- fd[1] = dely*cforce;
- fd[2] = delz*cforce;
+ } else {
+ if (EVFLAG && vflag) key++;
+ fdx = delx*cforce;
+ fdy = dely*cforce;
+ fdz = delz*cforce;
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
- f[i][0] += fO[0];
- f[i][1] += fO[1];
- f[i][2] += fO[2];
+ fxtmp += fOx;
+ fytmp += fOy;
+ fztmp += fOz;
- f[iH1][0] += fH[0];
- f[iH1][1] += fH[1];
- f[iH1][2] += fH[2];
+ f[iH1].x += fHx;
+ f[iH1].y += fHy;
+ f[iH1].z += fHz;
- f[iH2][0] += fH[0];
- f[iH2][1] += fH[1];
- f[iH2][2] += fH[2];
+ f[iH2].x += fHx;
+ f[iH2].y += fHy;
+ f[iH2].z += fHz;
- if (EVFLAG) {
+ if (EVFLAG && vflag) {
xH1 = x[iH1];
xH2 = x[iH2];
- v[0] = x[i].x*fO[0] + xH1.x*fH[0] + xH2.x*fH[0];
- v[1] = x[i].y*fO[1] + xH1.y*fH[1] + xH2.y*fH[1];
- v[2] = x[i].z*fO[2] + xH1.z*fH[2] + xH2.z*fH[2];
- v[3] = x[i].x*fO[1] + xH1.x*fH[1] + xH2.x*fH[1];
- v[4] = x[i].x*fO[2] + xH1.x*fH[2] + xH2.x*fH[2];
- v[5] = x[i].y*fO[2] + xH1.y*fH[2] + xH2.y*fH[2];
- }
- vlist[n++] = i;
- vlist[n++] = iH1;
- vlist[n++] = iH2;
- }
-
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
-
- if (EVFLAG) {
- v[0] -= x[j].x * delx * cforce;
- v[1] -= x[j].y * dely * cforce;
- v[2] -= x[j].z * delz * cforce;
- v[3] -= x[j].x * dely * cforce;
- v[4] -= x[j].x * delz * cforce;
- v[5] -= x[j].y * delz * cforce;
+ v[0] = x[i].x*fOx + xH1.x*fHx + xH2.x*fHx;
+ v[1] = x[i].y*fOy + xH1.y*fHy + xH2.y*fHy;
+ v[2] = x[i].z*fOz + xH1.z*fHz + xH2.z*fHz;
+ v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
+ v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
+ v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
+ vlist[n++] = i;
+ vlist[n++] = iH1;
+ vlist[n++] = iH2;
}
- vlist[n++] = j;
+ }
- } else {
- key += 2;
+ if (jtype != typeO) {
+ f[j].x -= delx * cforce;
+ f[j].y -= dely * cforce;
+ f[j].z -= delz * cforce;
+
+ if (EVFLAG && vflag) {
+ v[0] -= x[j].x * delx * cforce;
+ v[1] -= x[j].y * dely * cforce;
+ v[2] -= x[j].z * delz * cforce;
+ v[3] -= x[j].x * dely * cforce;
+ v[4] -= x[j].x * delz * cforce;
+ v[5] -= x[j].y * delz * cforce;
+ vlist[n++] = j;
+ }
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ } else {
+ if (EVFLAG && vflag) key += 2;
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
+ fdx = -delx*cforce;
+ fdy = -dely*cforce;
+ fdz = -delz*cforce;
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[j].x += fOx;
+ f[j].y += fOy;
+ f[j].z += fOz;
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH1].x += fHx;
+ f[jH1].y += fHy;
+ f[jH1].z += fHz;
- if (EVFLAG) {
+ f[jH2].x += fHx;
+ f[jH2].y += fHy;
+ f[jH2].z += fHz;
+
+ if (EVFLAG && vflag) {
xH1 = x[jH1];
xH2 = x[jH2];
- v[0] += x[j].x*fO[0] + xH1.x*fH[0] + xH2.x*fH[0];
- v[1] += x[j].y*fO[1] + xH1.y*fH[1] + xH2.y*fH[1];
- v[2] += x[j].z*fO[2] + xH1.z*fH[2] + xH2.z*fH[2];
- v[3] += x[j].x*fO[1] + xH1.x*fH[1] + xH2.x*fH[1];
- v[4] += x[j].x*fO[2] + xH1.x*fH[2] + xH2.x*fH[2];
- v[5] += x[j].y*fO[2] + xH1.y*fH[2] + xH2.y*fH[2];
+ v[0] += x[j].x*fOx + xH1.x*fHx + xH2.x*fHx;
+ v[1] += x[j].y*fOy + xH1.y*fHy + xH2.y*fHy;
+ v[2] += x[j].z*fOz + xH1.z*fHz + xH2.z*fHz;
+ v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
+ v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
+ v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
+ vlist[n++] = j;
+ vlist[n++] = jH1;
+ vlist[n++] = jH2;
}
- vlist[n++] = j;
- vlist[n++] = jH1;
- vlist[n++] = jH2;
- }
-
- if (EFLAG) {
- if (!CTABLE || rsq <= tabinnersq)
- ecoul = prefactor*erfc;
- else {
- table = etable[itable] + fraction*detable[itable];
- ecoul = qtmp*q[j] * table;
- }
- if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+ }
+
+ if (EFLAG) {
+ if (!CTABLE || rsq <= tabinnersq)
+ ecoul = prefactor*erfc;
+ else {
+ table = etable[itable] + fraction*detable[itable];
+ ecoul = qtmp*q[j] * table;
+ }
+ if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
- }
+ }
}
}
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
}
}
@@ -1090,11 +1097,12 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
double rsq, r2inv, forcecoul = 0.0, forcelj, cforce;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
- double * const * const f = thr->get_f();
- const double * const q = atom->q;
- const int * const type = atom->type;
- const double * const special_coul = force->special_coul;
- const double * const special_lj = force->special_lj;
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const double * _noalias const q = atom->q;
+ const int * _noalias const type = atom->type;
+ const tagint * _noalias const tag = atom->tag;
+ const double * _noalias const special_coul = force->special_coul;
+ const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
@@ -1111,8 +1119,8 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
int i,j,ii,jj,jnum,itype,jtype;
int iH1,iH2,jH1,jH2;
- double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
- double fO[3],fH[3],fd[3];
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
+ double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz;
dbl3_t x1,x2;
int *ilist,*jlist,*numneigh,**firstneigh;
@@ -1131,22 +1139,35 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
+
+ // if atom I = water O, set x1 = offset charge site
+ // else x1 = x of atom I
+ // NOTE: to make this part thread safe, we need to
+ // make sure that the hneigh_thr[][] entries only get
+ // updated, when all data is in place. worst case,
+ // some calculation is repeated, but since the results
+ // will be the same, there is no race condition.
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
- hneigh_thr[i].a = iH1 = atom->map(atom->tag[i] + 1);
- hneigh_thr[i].b = iH2 = atom->map(atom->tag[i] + 2);
- hneigh_thr[i].t = 1;
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+ if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set iH1,iH2 to index of closest image to O
+ iH1 = domain->closest_image(i,iH1);
+ iH2 = domain->closest_image(i,iH2);
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+ hneigh_thr[i].t = 1;
+ hneigh_thr[i].b = iH2;
+ hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
- hneigh_thr[i].t = 1;
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+ hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
@@ -1155,6 +1176,7 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
jlist = firstneigh[i];
jnum = numneigh[i];
lj1i = lj1[itype]; lj2i = lj2[itype];
+ fxtmp=fytmp=fztmp=0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@@ -1169,12 +1191,12 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
if (rsq < cut_ljsq[itype][jtype] && rsq < cut_out_off_sq ) { // lj
r2inv = 1.0/rsq;
- register double rn = r2inv*r2inv*r2inv;
- if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
- register double f = special_lj[ni];
- forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
- }
+ register double rn = r2inv*r2inv*r2inv;
+ if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ else { // special case
+ register double f = special_lj[ni];
+ forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ }
if (rsq > cut_out_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
@@ -1182,12 +1204,12 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ fxtmp += delx*forcelj;
+ fytmp += dely*forcelj;
+ fztmp += delz*forcelj;
+ f[j].x -= delx*forcelj;
+ f[j].y -= dely*forcelj;
+ f[j].z -= delz*forcelj;
}
@@ -1196,36 +1218,41 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
if (rsq < cut_coulsqplus && order1) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
- hneigh_thr[j].a = jH1 = atom->map(atom->tag[j] + 1);
- hneigh_thr[j].b = jH2 = atom->map(atom->tag[j] + 2);
- hneigh_thr[j].t = 1;
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+ if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set jH1,jH2 to closest image to O
+ jH1 = domain->closest_image(j,jH1);
+ jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+ hneigh_thr[j].t = 1;
+ hneigh_thr[j].b = jH2;
+ hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
- hneigh_thr[j].t = 1;
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+ hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
- } else x2 = x[j];
- delx = x1.x - x2.x;
- dely = x1.y - x2.y;
- delz = x1.z - x2.z;
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1.x - x2.x;
+ dely = x1.y - x2.y;
+ delz = x1.z - x2.z;
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && rsq < cut_out_off_sq) {
- r2inv = 1.0 / rsq;
+ r2inv = 1.0 / rsq;
qri = qqrd2e*qtmp;
if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
else {
@@ -1237,83 +1264,86 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
- cforce = forcecoul * r2inv;
+ cforce = forcecoul * r2inv;
- //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ //if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
- // if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
-
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
-
- } else {
- fd[0] = delx*cforce;
- fd[1] = dely*cforce;
- fd[2] = delz*cforce;
-
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
-
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
-
- f[i][0] += fO[0];
- f[i][1] += fO[1];
- f[i][2] += fO[2];
-
- f[iH1][0] += fH[0];
- f[iH1][1] += fH[1];
- f[iH1][2] += fH[2];
-
- f[iH2][0] += fH[0];
- f[iH2][1] += fH[1];
- f[iH2][2] += fH[2];
+ // if i,j are not O atoms, force is applied directly
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ if (itype != typeO) {
+ fxtmp += delx * cforce;
+ fytmp += dely * cforce;
+ fztmp += delz * cforce;
+
+ } else {
+ fdx = delx*cforce;
+ fdy = dely*cforce;
+ fdz = delz*cforce;
+
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
+
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
+
+ fxtmp += fOx;
+ fytmp += fOy;
+ fztmp += fOz;
+
+ f[iH1].x += fHx;
+ f[iH1].y += fHy;
+ f[iH1].z += fHz;
+
+ f[iH2].x += fHx;
+ f[iH2].y += fHy;
+ f[iH2].z += fHz;
}
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
+ if (jtype != typeO) {
+ f[j].x -= delx * cforce;
+ f[j].y -= dely * cforce;
+ f[j].z -= delz * cforce;
- } else {
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ } else {
+ fdx = -delx*cforce;
+ fdy = -dely*cforce;
+ fdz = -delz*cforce;
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ f[j].x += fOx;
+ f[j].y += fOy;
+ f[j].z += fOz;
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[jH1].x += fHx;
+ f[jH1].y += fHy;
+ f[jH1].z += fHz;
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH2].x += fHx;
+ f[jH2].y += fHy;
+ f[jH2].z += fHz;
}
- }
+ }
}
}
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
}
}
@@ -1324,11 +1354,12 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
double rsq, r2inv, forcecoul,forcelj, cforce;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
- double * const * const f = thr->get_f();
- const double * const q = atom->q;
- const int * const type = atom->type;
- const double * const special_coul = force->special_coul;
- const double * const special_lj = force->special_lj;
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const double * _noalias const q = atom->q;
+ const int * _noalias const type = atom->type;
+ const tagint * _noalias const tag = atom->tag;
+ const double * _noalias const special_coul = force->special_coul;
+ const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
@@ -1348,8 +1379,8 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
int i,j,ii,jj,jnum,itype,jtype;
int iH1,iH2,jH1,jH2;
- double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
- double fO[3],fH[3],fd[3];
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
+ double fOx,fOy,fOz,fHx,fHy,fHz,fdx,fdy,fdz;
dbl3_t x1,x2;
int *ilist,*jlist,*numneigh,**firstneigh;
double qri;
@@ -1372,20 +1403,25 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
itype = type[i];
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
- hneigh_thr[i].a = iH1 = atom->map(atom->tag[i] + 1);
- hneigh_thr[i].b = iH2 = atom->map(atom->tag[i] + 2);
- hneigh_thr[i].t = 1;
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+ if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set iH1,iH2 to index of closest image to O
+ iH1 = domain->closest_image(i,iH1);
+ iH2 = domain->closest_image(i,iH2);
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+ hneigh_thr[i].t = 1;
+ hneigh_thr[i].b = iH2;
+ hneigh_thr[i].a = iH1;
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
- hneigh_thr[i].t = 1;
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+ hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
@@ -1394,6 +1430,7 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
jlist = firstneigh[i];
jnum = numneigh[i];
lj1i = lj1[itype]; lj2i = lj2[itype];
+ fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@@ -1408,12 +1445,12 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
if (rsq < cut_ljsq[itype][jtype] && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq ) { // lj
r2inv = 1.0/rsq;
- register double rn = r2inv*r2inv*r2inv;
- if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
- register double f = special_lj[ni];
- forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
- }
+ register double rn = r2inv*r2inv*r2inv;
+ if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ else { // special case
+ register double f = special_lj[ni];
+ forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
+ }
if (rsq < cut_in_on_sq) { // switching
register double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
@@ -1425,12 +1462,12 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ fxtmp += delx*forcelj;
+ fytmp += dely*forcelj;
+ fztmp += delz*forcelj;
+ f[j].x -= delx*forcelj;
+ f[j].y -= dely*forcelj;
+ f[j].z -= delz*forcelj;
}
@@ -1439,36 +1476,41 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
if (rsq < cut_coulsqplus && order1) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
- hneigh_thr[j].a = jH1 = atom->map(atom->tag[j] + 1);
- hneigh_thr[j].b = jH2 = atom->map(atom->tag[j] + 2);
- hneigh_thr[j].t = 1;
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+ if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set jH1,jH2 to closest image to O
+ jH1 = domain->closest_image(j,jH1);
+ jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+ hneigh_thr[j].t = 1;
+ hneigh_thr[j].b = jH2;
+ hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
- hneigh_thr[j].t = 1;
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+ hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
- } else x2 = x[j];
- delx = x1.x - x2.x;
- dely = x1.y - x2.y;
- delz = x1.z - x2.z;
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1.x - x2.x;
+ dely = x1.y - x2.y;
+ delz = x1.z - x2.z;
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if (rsq < cut_coulsq && rsq >= cut_in_off_sq && rsq <= cut_out_off_sq) {
- r2inv = 1.0 / rsq;
+ r2inv = 1.0 / rsq;
qri = qqrd2e*qtmp;
if (ni == 0) forcecoul = qri*q[j]*sqrt(r2inv);
else {
@@ -1484,83 +1526,86 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
forcecoul *= 1.0 + rsw*rsw*(2.0*rsw-3.0);
}
- cforce = forcecoul * r2inv;
+ cforce = forcecoul * r2inv;
- //if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ //if (evflag) ev_tally(i,j,nlocal,newton_pair,
// evdwl,0.0,cforce,delx,dely,delz);
- // if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
-
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
-
- } else {
- fd[0] = delx*cforce;
- fd[1] = dely*cforce;
- fd[2] = delz*cforce;
-
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
-
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
-
- f[i][0] += fO[0];
- f[i][1] += fO[1];
- f[i][2] += fO[2];
-
- f[iH1][0] += fH[0];
- f[iH1][1] += fH[1];
- f[iH1][2] += fH[2];
-
- f[iH2][0] += fH[0];
- f[iH2][1] += fH[1];
- f[iH2][2] += fH[2];
+ // if i,j are not O atoms, force is applied directly
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ if (itype != typeO) {
+ fxtmp += delx * cforce;
+ fytmp += dely * cforce;
+ fztmp += delz * cforce;
+
+ } else {
+ fdx = delx*cforce;
+ fdy = dely*cforce;
+ fdz = delz*cforce;
+
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
+
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
+
+ fxtmp += fOx;
+ fytmp += fOy;
+ fztmp += fOz;
+
+ f[iH1].x += fHx;
+ f[iH1].y += fHy;
+ f[iH1].z += fHz;
+
+ f[iH2].x += fHx;
+ f[iH2].y += fHy;
+ f[iH2].z += fHz;
}
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
+ if (jtype != typeO) {
+ f[j].x -= delx * cforce;
+ f[j].y -= dely * cforce;
+ f[j].z -= delz * cforce;
- } else {
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ } else {
+ fdx = -delx*cforce;
+ fdy = -dely*cforce;
+ fdz = -delz*cforce;
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ f[j].x += fOx;
+ f[j].y += fOy;
+ f[j].z += fOz;
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[jH1].x += fHx;
+ f[jH1].y += fHy;
+ f[jH1].z += fHz;
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[jH2].x += fHx;
+ f[jH2].y += fHy;
+ f[jH2].z += fHz;
}
- }
+ }
}
}
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
}
}
@@ -1572,25 +1617,28 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
{
double evdwl,ecoul,fvirial;
evdwl = ecoul = 0.0;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
+ double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa;
+ double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz;
+ double v[6];
+ dbl3_t x1,x2,xH1,xH2;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
- double * const * const f = thr->get_f();
- const double * const q = atom->q;
- const int * const type = atom->type;
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const double * _noalias const q = atom->q;
+ const int * _noalias const type = atom->type;
+ const tagint * _noalias const tag = atom->tag;
const int nlocal = atom->nlocal;
- const double * const special_coul = force->special_coul;
- const double * const special_lj = force->special_lj;
+ const double * _noalias const special_coul = force->special_coul;
+ const double * _noalias const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
const double cut_coulsqplus = (cut_coul+2.0*qdist)*(cut_coul+2.0*qdist);
-
+ const int vflag = vflag_atom || vflag_global;
+
int i,j,ii,jj,jnum,itype,jtype;
int n,vlist[6];
int key;
int iH1,iH2,jH1,jH2;
- double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
- double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa;
- double fO[3],fH[3],fd[3],v[6],xH1[3],xH2[3];
- dbl3_t x1,x2;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq,qri;
int respa_flag;
@@ -1606,6 +1654,8 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
const double cut_in_off_sq = cut_in_off*cut_in_off;
const double cut_in_on_sq = cut_in_on*cut_in_on;
+ double fxtmp,fytmp,fztmp;
+
ilist = listouter->ilist;
numneigh = listouter->numneigh;
firstneigh = listouter->firstneigh;
@@ -1622,20 +1672,25 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
itype = type[i];
if (itype == typeO) {
if (hneigh_thr[i].a < 0) {
- hneigh_thr[i].a = iH1 = atom->map(atom->tag[i] + 1);
- hneigh_thr[i].b = iH2 = atom->map(atom->tag[i] + 2);
- hneigh_thr[i].t = 1;
+ iH1 = atom->map(tag[i] + 1);
+ iH2 = atom->map(tag[i] + 2);
if (iH1 == -1 || iH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
+ if (type[iH1] != typeH || type[iH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set iH1,iH2 to closest image to O
+ iH1 = domain->closest_image(i,iH1);
+ iH2 = domain->closest_image(i,iH2);
+ hneigh_thr[i].t = 1;
+ hneigh_thr[i].b = iH2;
+ hneigh_thr[i].a = iH1;
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
} else {
iH1 = hneigh_thr[i].a;
iH2 = hneigh_thr[i].b;
if (hneigh_thr[i].t == 0) {
- hneigh_thr[i].t = 1;
compute_newsite_thr(x[i],x[iH1],x[iH2],newsite_thr[i]);
+ hneigh_thr[i].t = 1;
}
}
x1 = newsite_thr[i];
@@ -1670,8 +1725,8 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (respa_flag) respa_lj = ni == 0 ? // correct for respa
- frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
- frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
+ frespa*rn*(rn*lj1i[jtype]-lj2i[jtype]) :
+ frespa*rn*(rn*lj1i[jtype]-lj2i[jtype])*special_lj[ni];
if (ORDER6) { // long-range form
if (!ndisptablebits || rsq <= tabinnerdispsq) {
register double x2 = g2*rsq, a2 = 1.0/x2;
@@ -1719,17 +1774,17 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
}
forcelj *= r2inv;
- f[i][0] += delx*forcelj;
- f[i][1] += dely*forcelj;
- f[i][2] += delz*forcelj;
- f[j][0] -= delx*forcelj;
- f[j][1] -= dely*forcelj;
- f[j][2] -= delz*forcelj;
+ fxtmp += delx*forcelj;
+ fytmp += dely*forcelj;
+ fztmp += delz*forcelj;
+ f[j].x -= delx*forcelj;
+ f[j].y -= dely*forcelj;
+ f[j].z -= delz*forcelj;
if (EVFLAG) {
fvirial = forcelj + respa_lj*r2inv;
ev_tally_thr(this,i,j,nlocal,/*newton_pair = */ 1,
- evdwl,0.0,fvirial,delx,dely,delz, thr);
+ evdwl,0.0,fvirial,delx,dely,delz, thr);
}
}
@@ -1739,33 +1794,38 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
if (rsq < cut_coulsqplus) {
if (itype == typeO || jtype == typeO) {
- if (jtype == typeO) {
+ if (jtype == typeO) {
if (hneigh_thr[j].a < 0) {
- hneigh_thr[j].a = jH1 = atom->map(atom->tag[j] + 1);
- hneigh_thr[j].b = jH2 = atom->map(atom->tag[j] + 2);
- hneigh_thr[j].t = 1;
+ jH1 = atom->map(tag[j] + 1);
+ jH2 = atom->map(tag[j] + 2);
if (jH1 == -1 || jH2 == -1)
error->one(FLERR,"TIP4P hydrogen is missing");
- if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
+ if (type[jH1] != typeH || type[jH2] != typeH)
error->one(FLERR,"TIP4P hydrogen has incorrect atom type");
+ // set jH1,jH2 to closest image to O
+ jH1 = domain->closest_image(j,jH1);
+ jH2 = domain->closest_image(j,jH2);
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+ hneigh_thr[j].t = 1;
+ hneigh_thr[j].b = jH2;
+ hneigh_thr[j].a = jH1;
} else {
jH1 = hneigh_thr[j].a;
jH2 = hneigh_thr[j].b;
if (hneigh_thr[j].t == 0) {
- hneigh_thr[j].t = 1;
compute_newsite_thr(x[j],x[jH1],x[jH2],newsite_thr[j]);
+ hneigh_thr[j].t = 1;
}
}
x2 = newsite_thr[j];
- } else x2 = x[j];
- delx = x1.x - x2.x;
- dely = x1.y - x2.y;
- delz = x1.z - x2.z;
- rsq = delx*delx + dely*dely + delz*delz;
+ } else x2 = x[j];
+ delx = x1.x - x2.x;
+ dely = x1.y - x2.y;
+ delz = x1.z - x2.z;
+ rsq = delx*delx + dely*dely + delz*delz;
}
- // test current rsq against cutoff and compute Coulombic force
+ // test current rsq against cutoff and compute Coulombic force
if ((rsq < cut_coulsq) && ORDER1) {
frespa = 1.0; // check whether and how to compute respa corrections
@@ -1819,161 +1879,165 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
fvirial = (forcecoul + respa_coul) * r2inv;
// if i,j are not O atoms, force is applied directly
- // if i or j are O atoms, force is on fictitious atom & partitioned
- // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
- // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
- // preserves total force and torque on water molecule
- // virial = sum(r x F) where each water's atoms are near xi and xj
- // vlist stores 2,4,6 atoms whose forces contribute to virial
-
- n = 0;
- key = 0;
-
- if (itype != typeO) {
- f[i][0] += delx * cforce;
- f[i][1] += dely * cforce;
- f[i][2] += delz * cforce;
-
- if (EVFLAG) {
+ // if i or j are O atoms, force is on fictitious atom & partitioned
+ // force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
+ // f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
+ // preserves total force and torque on water molecule
+ // virial = sum(r x F) where each water's atoms are near xi and xj
+ // vlist stores 2,4,6 atoms whose forces contribute to virial
+
+ if (EVFLAG && vflag) {
+ n = 0;
+ key = 0;
+ }
+
+ if (itype != typeO) {
+ fxtmp += delx * cforce;
+ fytmp += dely * cforce;
+ fztmp += delz * cforce;
+
+ if (EVFLAG && vflag) {
v[0] = x[i].x * delx * fvirial;
v[1] = x[i].y * dely * fvirial;
v[2] = x[i].z * delz * fvirial;
v[3] = x[i].x * dely * fvirial;
v[4] = x[i].x * delz * fvirial;
v[5] = x[i].y * delz * fvirial;
+ vlist[n++] = i;
}
- vlist[n++] = i;
-
- } else {
- key += 1;
- fd[0] = delx*cforce;
- fd[1] = dely*cforce;
- fd[2] = delz*cforce;
-
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
-
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
-
- f[i][0] += fO[0];
- f[i][1] += fO[1];
- f[i][2] += fO[2];
-
- f[iH1][0] += fH[0];
- f[iH1][1] += fH[1];
- f[iH1][2] += fH[2];
-
- f[iH2][0] += fH[0];
- f[iH2][1] += fH[1];
- f[iH2][2] += fH[2];
-
- if (EVFLAG) {
-
- fd[0] = delx*fvirial;
- fd[1] = dely*fvirial;
- fd[2] = delz*fvirial;
-
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
-
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
-
- domain->closest_image(&x[i].x,&x[iH1].x,xH1);
- domain->closest_image(&x[i].x,&x[iH2].x,xH2);
-
- v[0] = x[i].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] = x[i].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] = x[i].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] = x[i].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] = x[i].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] = x[i].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
- }
- vlist[n++] = i;
- vlist[n++] = iH1;
- vlist[n++] = iH2;
- }
-
- if (jtype != typeO) {
- f[j][0] -= delx * cforce;
- f[j][1] -= dely * cforce;
- f[j][2] -= delz * cforce;
-
- if (EVFLAG) {
- v[0] -= x[j].x * delx * fvirial;
- v[1] -= x[j].y * dely * fvirial;
- v[2] -= x[j].z * delz * fvirial;
- v[3] -= x[j].x * dely * fvirial;
- v[4] -= x[j].x * delz * fvirial;
- v[5] -= x[j].y * delz * fvirial;
- }
- vlist[n++] = j;
- } else {
- key += 2;
+ } else {
+ if (EVFLAG && vflag) key += 1;
- fd[0] = -delx*cforce;
- fd[1] = -dely*cforce;
- fd[2] = -delz*cforce;
+ fdx = delx*cforce;
+ fdy = dely*cforce;
+ fdz = delz*cforce;
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
+ fHx = 0.5*alpha * fdx;
+ fHy = 0.5*alpha * fdy;
+ fHz = 0.5*alpha * fdz;
- f[j][0] += fO[0];
- f[j][1] += fO[1];
- f[j][2] += fO[2];
+ fxtmp += fOx;
+ fytmp += fOy;
+ fztmp += fOz;
- f[jH1][0] += fH[0];
- f[jH1][1] += fH[1];
- f[jH1][2] += fH[2];
+ f[iH1].x += fHx;
+ f[iH1].y += fHy;
+ f[iH1].z += fHz;
- f[jH2][0] += fH[0];
- f[jH2][1] += fH[1];
- f[jH2][2] += fH[2];
+ f[iH2].x += fHx;
+ f[iH2].y += fHy;
+ f[iH2].z += fHz;
- if (EVFLAG) {
+ if (EVFLAG && vflag) {
+ xH1 = x[iH1];
+ xH2 = x[iH2];
- fd[0] = -delx*fvirial;
- fd[1] = -dely*fvirial;
- fd[2] = -delz*fvirial;
+ fdx = delx*fvirial;
+ fdy = dely*fvirial;
+ fdz = delz*fvirial;
+
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
+
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
+
+ v[0] = x[i].x*fOx + xH1.x*fHx + xH2.x*fHx;
+ v[1] = x[i].y*fOy + xH1.y*fHy + xH2.y*fHy;
+ v[2] = x[i].z*fOz + xH1.z*fHz + xH2.z*fHz;
+ v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
+ v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
+ v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
+ vlist[n++] = i;
+ vlist[n++] = iH1;
+ vlist[n++] = iH2;
+ }
+ }
- fO[0] = fd[0]*(1 - alpha);
- fO[1] = fd[1]*(1 - alpha);
- fO[2] = fd[2]*(1 - alpha);
+ if (jtype != typeO) {
+ f[j].x -= delx * cforce;
+ f[j].y -= dely * cforce;
+ f[j].z -= delz * cforce;
+
+ if (EVFLAG && vflag) {
+ v[0] -= x[j].x * delx * fvirial;
+ v[1] -= x[j].y * dely * fvirial;
+ v[2] -= x[j].z * delz * fvirial;
+ v[3] -= x[j].x * dely * fvirial;
+ v[4] -= x[j].x * delz * fvirial;
+ v[5] -= x[j].y * delz * fvirial;
+ vlist[n++] = j;
+ }
- fH[0] = 0.5 * alpha * fd[0];
- fH[1] = 0.5 * alpha * fd[1];
- fH[2] = 0.5 * alpha * fd[2];
+ } else {
+ if (EVFLAG && vflag) key += 2;
+
+ fdx = -delx*cforce;
+ fdy = -dely*cforce;
+ fdz = -delz*cforce;
+
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
+
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
+
+ f[j].x += fOx;
+ f[j].y += fOy;
+ f[j].z += fOz;
- domain->closest_image(&x[j].x,&x[jH1].x,xH1);
- domain->closest_image(&x[j].x,&x[jH2].x,xH2);
+ f[jH1].x += fHx;
+ f[jH1].y += fHy;
+ f[jH1].z += fHz;
- v[0] += x[j].x*fO[0] + xH1[0]*fH[0] + xH2[0]*fH[0];
- v[1] += x[j].y*fO[1] + xH1[1]*fH[1] + xH2[1]*fH[1];
- v[2] += x[j].z*fO[2] + xH1[2]*fH[2] + xH2[2]*fH[2];
- v[3] += x[j].x*fO[1] + xH1[0]*fH[1] + xH2[0]*fH[1];
- v[4] += x[j].x*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
- v[5] += x[j].y*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
+ f[jH2].x += fHx;
+ f[jH2].y += fHy;
+ f[jH2].z += fHz;
+
+ if (EVFLAG && vflag) {
+ xH1 = x[jH1];
+ xH2 = x[jH2];
+
+ fdx = -delx*fvirial;
+ fdy = -dely*fvirial;
+ fdz = -delz*fvirial;
+
+ fOx = fdx*(1 - alpha);
+ fOy = fdy*(1 - alpha);
+ fOz = fdz*(1 - alpha);
+
+ fHx = 0.5 * alpha * fdx;
+ fHy = 0.5 * alpha * fdy;
+ fHz = 0.5 * alpha * fdz;
+
+ v[0] += x[j].x*fOx + xH1.x*fHx + xH2.x*fHx;
+ v[1] += x[j].y*fOy + xH1.y*fHy + xH2.y*fHy;
+ v[2] += x[j].z*fOz + xH1.z*fHz + xH2.z*fHz;
+ v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
+ v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
+ v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
+ vlist[n++] = j;
+ vlist[n++] = jH1;
+ vlist[n++] = jH2;
}
- vlist[n++] = j;
- vlist[n++] = jH1;
- vlist[n++] = jH2;
- }
+ }
if (EVFLAG) ev_tally_list_thr(this,key,vlist,v,ecoul,alpha,thr);
}
}
}
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
}
}
diff --git a/src/USER-OMP/pair_lj_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_omp.cpp
deleted file mode 100644
index bd9d5220b8f26cb21b3da11d7e835965b2d84d61..0000000000000000000000000000000000000000
--- a/src/USER-OMP/pair_lj_sf_omp.cpp
+++ /dev/null
@@ -1,164 +0,0 @@
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- http://lammps.sandia.gov, Sandia National Laboratories
- Steve Plimpton, sjplimp@sandia.gov
-
- This software is distributed under the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
- Contributing author: Axel Kohlmeyer (Temple U)
-------------------------------------------------------------------------- */
-
-#include <math.h>
-#include "pair_lj_sf_omp.h"
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-
-#include "suffix.h"
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-PairLJShiftedForceOMP::PairLJShiftedForceOMP(LAMMPS *lmp) :
- PairLJShiftedForce(lmp), ThrOMP(lmp, THR_PAIR)
-{
- suffix_flag |= Suffix::OMP;
- respa_enable = 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLJShiftedForceOMP::compute(int eflag, int vflag)
-{
- if (eflag || vflag) {
- ev_setup(eflag,vflag);
- } else evflag = vflag_fdotr = 0;
-
- const int nall = atom->nlocal + atom->nghost;
- const int nthreads = comm->nthreads;
- const int inum = list->inum;
-
-#if defined(_OPENMP)
-#pragma omp parallel default(none) shared(eflag,vflag)
-#endif
- {
- int ifrom, ito, tid;
-
- loop_setup_thr(ifrom, ito, tid, inum, nthreads);
- ThrData *thr = fix->get_thr(tid);
- thr->timer(Timer::START);
- ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
-
- if (evflag) {
- if (eflag) {
- if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
- else eval<1,1,0>(ifrom, ito, thr);
- } else {
- if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
- else eval<1,0,0>(ifrom, ito, thr);
- }
- } else {
- if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
- else eval<0,0,0>(ifrom, ito, thr);
- }
-
- thr->timer(Timer::PAIR);
- reduce_thr(this, eflag, vflag, thr);
- } // end of omp parallel region
-}
-
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairLJShiftedForceOMP::eval(int iifrom, int iito, ThrData * const thr)
-{
- int i,j,ii,jj,jnum,itype,jtype;
- double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
- double t,rsq,r2inv,r6inv,forcelj,factor_lj;
- int *ilist,*jlist,*numneigh,**firstneigh;
-
- evdwl = 0.0;
-
- const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
- dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
- const int * _noalias const type = atom->type;
- const int nlocal = atom->nlocal;
- const double * _noalias const special_lj = force->special_lj;
- double fxtmp,fytmp,fztmp;
-
- ilist = list->ilist;
- numneigh = list->numneigh;
- firstneigh = list->firstneigh;
-
- // loop over neighbors of my atoms
-
- for (ii = iifrom; ii < iito; ++ii) {
-
- i = ilist[ii];
- xtmp = x[i].x;
- ytmp = x[i].y;
- ztmp = x[i].z;
- itype = type[i];
- jlist = firstneigh[i];
- jnum = numneigh[i];
- fxtmp=fytmp=fztmp=0.0;
-
- for (jj = 0; jj < jnum; jj++) {
- j = jlist[jj];
- factor_lj = special_lj[sbmask(j)];
- j &= NEIGHMASK;
-
- delx = xtmp - x[j].x;
- dely = ytmp - x[j].y;
- delz = ztmp - x[j].z;
- rsq = delx*delx + dely*dely + delz*delz;
- jtype = type[j];
-
- if (rsq < cutsq[itype][jtype]) {
- r2inv = 1.0/rsq;
- r6inv = r2inv*r2inv*r2inv;
- t = sqrt(rsq)/cut[itype][jtype];
-
- forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) -
- t*foffset[itype][jtype];
-
- fpair = factor_lj*forcelj*r2inv;
-
- fxtmp += delx*fpair;
- fytmp += dely*fpair;
- fztmp += delz*fpair;
- if (NEWTON_PAIR || j < nlocal) {
- f[j].x -= delx*fpair;
- f[j].y -= dely*fpair;
- f[j].z -= delz*fpair;
- }
-
- if (EFLAG) {
- evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) +
- (t-1.0)*foffset[itype][jtype] - offset[itype][jtype];
- evdwl *= factor_lj;
- }
-
- if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
- evdwl,0.0,fpair,delx,dely,delz,thr);
- }
- }
- f[i].x += fxtmp;
- f[i].y += fytmp;
- f[i].z += fztmp;
- }
-}
-
-/* ---------------------------------------------------------------------- */
-
-double PairLJShiftedForceOMP::memory_usage()
-{
- double bytes = memory_usage_thr();
- bytes += PairLJShiftedForce::memory_usage();
-
- return bytes;
-}
diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.h b/src/USER-OMP/pair_lj_smooth_linear_omp.h
index 940c0ea707e36ed460be359a86d5d175c6272015..874e42eb9f70b20df88061816251b023ba9f8a2e 100644
--- a/src/USER-OMP/pair_lj_smooth_linear_omp.h
+++ b/src/USER-OMP/pair_lj_smooth_linear_omp.h
@@ -18,6 +18,7 @@
#ifdef PAIR_CLASS
PairStyle(lj/smooth/linear/omp,PairLJSmoothLinearOMP)
+PairStyle(lj/sf/omp,PairLJSmoothLinearOMP)
#else
diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0fb24ed5f212ac7840cab36cd17a5b53f2de6fa7
--- /dev/null
+++ b/src/USER-OMP/pair_reaxc_omp.cpp
@@ -0,0 +1,603 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hasan Metin Aktulga, Purdue University
+ (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+ Per-atom energy/virial added by Ray Shan (Sandia)
+ Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added by
+ Ray Shan (Sandia)
+------------------------------------------------------------------------- */
+
+#include "pair_reaxc_omp.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_reaxc.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include "timer.h"
+
+#include "reaxc_types.h"
+#include "reaxc_allocate.h"
+#include "reaxc_control.h"
+#include "reaxc_ffield.h"
+#include "reaxc_forces_omp.h"
+#include "reaxc_init_md_omp.h"
+#include "reaxc_io_tools.h"
+#include "reaxc_list.h"
+#include "reaxc_lookup.h"
+#include "reaxc_reset_tools.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_traj.h"
+#include "reaxc_vector.h"
+#include "fix_reaxc_bonds.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+#ifdef OMP_TIMING
+double ompTimingData[LASTTIMINGINDEX];
+int ompTimingCount[LASTTIMINGINDEX];
+int ompTimingCGCount[LASTTIMINGINDEX];
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PairReaxCOMP::PairReaxCOMP(LAMMPS *lmp) : PairReaxC(lmp), ThrOMP(lmp, THR_PAIR)
+{
+ suffix_flag |= Suffix::OMP;
+ system->pair_ptr = this;
+
+ num_nbrs_offset = NULL;
+
+#ifdef OMP_TIMING
+ for (int i=0;i<LASTTIMINGINDEX;i++) {
+ ompTimingData[i] = 0;
+ ompTimingCount[i] = 0;
+ ompTimingCGCount[i] = 0;
+ }
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairReaxCOMP::~PairReaxCOMP()
+{
+ reax_list * bonds = lists+BONDS;
+ for (int i=0; i<bonds->num_intrs; ++i)
+ sfree(bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");
+
+ memory->destroy(num_nbrs_offset);
+
+#ifdef OMP_TIMING
+ int myrank;
+
+ MPI_Comm_rank(mpi_data->world,&myrank);
+
+ // Write screen output
+ if (timer->has_full() && myrank == 0 && screen) {
+ fprintf(screen,"\n\nWrite_Lists took %11.3lf seconds", ompTimingData[COMPUTEWLINDEX]);
+
+ fprintf(screen,"\n\nCompute_Forces took %11.3lf seconds:", ompTimingData[COMPUTEINDEX]);
+ fprintf(screen,"\n ->Initial Forces: %11.3lf seconds", ompTimingData[COMPUTEIFINDEX]);
+ fprintf(screen,"\n ->Bond Order: %11.3lf seconds", ompTimingData[COMPUTEBOINDEX]);
+ fprintf(screen,"\n ->Atom Energy: %11.3lf seconds", ompTimingData[COMPUTEATOMENERGYINDEX]);
+ fprintf(screen,"\n ->Bond: %11.3lf seconds", ompTimingData[COMPUTEBONDSINDEX]);
+ fprintf(screen,"\n ->Hydrogen bonds: %11.3lf seconds", ompTimingData[COMPUTEHBONDSINDEX]);
+ fprintf(screen,"\n ->Torsion Angles: %11.3lf seconds", ompTimingData[COMPUTETORSIONANGLESBOINDEX]);
+ fprintf(screen,"\n ->Valence Angles: %11.3lf seconds", ompTimingData[COMPUTEVALENCEANGLESBOINDEX]);
+ fprintf(screen,"\n ->Non-Bonded For: %11.3lf seconds", ompTimingData[COMPUTENBFINDEX]);
+ fprintf(screen,"\n ->Total Forces: %11.3lf seconds", ompTimingData[COMPUTETFINDEX]);
+
+ fprintf(screen,"\n\nfixQEQ: %11.3lf seconds", ompTimingData[COMPUTEQEQINDEX]);
+ fprintf(screen,"\n ->QEQ init: %11.3lf seconds", ompTimingData[COMPUTEINITMVINDEX]);
+
+ double avg = double(ompTimingCGCount[COMPUTECG1INDEX]) / double(ompTimingCount[COMPUTECG1INDEX]);
+ fprintf(screen,"\n ->QEQ CG1: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG1INDEX], avg);
+
+ avg = double(ompTimingCGCount[COMPUTECG2INDEX]) / double(ompTimingCount[COMPUTECG2INDEX]);
+ fprintf(screen,"\n ->QEQ CG2: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG2INDEX], avg);
+ fprintf(screen,"\n ->QEQ CalcQ: %11.3lf seconds\n", ompTimingData[COMPUTECALCQINDEX]);
+ }
+
+ // Write logfile output
+ if (timer->has_full() && myrank == 0 && logfile) {
+ fprintf(logfile,"\n\nWrite_Lists took %11.3lf seconds", ompTimingData[COMPUTEWLINDEX]);
+
+ fprintf(logfile,"\n\nCompute_Forces took %11.3lf seconds:", ompTimingData[COMPUTEINDEX]);
+ fprintf(logfile,"\n ->Initial Forces: %11.3lf seconds", ompTimingData[COMPUTEIFINDEX]);
+ fprintf(logfile,"\n ->Bond Order: %11.3lf seconds", ompTimingData[COMPUTEBOINDEX]);
+ fprintf(logfile,"\n ->Atom Energy: %11.3lf seconds", ompTimingData[COMPUTEATOMENERGYINDEX]);
+ fprintf(logfile,"\n ->Bond: %11.3lf seconds", ompTimingData[COMPUTEBONDSINDEX]);
+ fprintf(logfile,"\n ->Hydrogen bonds: %11.3lf seconds", ompTimingData[COMPUTEHBONDSINDEX]);
+ fprintf(logfile,"\n ->Torsion Angles: %11.3lf seconds", ompTimingData[COMPUTETORSIONANGLESBOINDEX]);
+ fprintf(logfile,"\n ->Valence Angles: %11.3lf seconds", ompTimingData[COMPUTEVALENCEANGLESBOINDEX]);
+ fprintf(logfile,"\n ->Non-Bonded For: %11.3lf seconds", ompTimingData[COMPUTENBFINDEX]);
+ fprintf(logfile,"\n ->Total Forces: %11.3lf seconds", ompTimingData[COMPUTETFINDEX]);
+
+ fprintf(logfile,"\n\nfixQEQ: %11.3lf seconds", ompTimingData[COMPUTEQEQINDEX]);
+ fprintf(logfile,"\n ->QEQ init: %11.3lf seconds", ompTimingData[COMPUTEINITMVINDEX]);
+
+ double avg = double(ompTimingCGCount[COMPUTECG1INDEX]) / double(ompTimingCount[COMPUTECG1INDEX]);
+ fprintf(logfile,"\n ->QEQ CG1: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG1INDEX], avg);
+
+ avg = double(ompTimingCGCount[COMPUTECG2INDEX]) / double(ompTimingCount[COMPUTECG2INDEX]);
+ fprintf(logfile,"\n ->QEQ CG2: %11.3lf seconds with %4.1lf iterations on average.", ompTimingData[COMPUTECG2INDEX], avg);
+ fprintf(logfile,"\n ->QEQ CalcQ: %11.3lf seconds\n", ompTimingData[COMPUTECALCQINDEX]);
+ }
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::compute(int eflag, int vflag)
+{
+ double evdwl,ecoul;
+ double t_start, t_end;
+
+ // communicate num_bonds once every reneighboring
+ // 2 num arrays stored by fix, grab ptr to them
+
+ if (neighbor->ago == 0) comm->forward_comm_fix(fix_reax);
+ int *num_bonds = fix_reax->num_bonds;
+ int *num_hbonds = fix_reax->num_hbonds;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else ev_unset();
+
+ if (vflag_global) control->virial = 1;
+ else control->virial = 0;
+
+ system->n = atom->nlocal; // my atoms
+ system->N = atom->nlocal + atom->nghost; // mine + ghosts
+ system->bigN = static_cast<int> (atom->natoms); // all atoms in the system
+
+ system->big_box.V = 0;
+ system->big_box.box_norms[0] = 0;
+ system->big_box.box_norms[1] = 0;
+ system->big_box.box_norms[2] = 0;
+ if( comm->me == 0 ) t_start = MPI_Wtime();
+ // setup data structures
+
+ setup();
+
+ Reset( system, control, data, workspace, &lists, world );
+
+ // Why not update workspace like in MPI-only code?
+ // Using the MPI-only way messes up the hb energy
+ //workspace->realloc.num_far = write_reax_lists();
+ write_reax_lists();
+
+ // timing for filling in the reax lists
+ if( comm->me == 0 ) {
+ t_end = MPI_Wtime();
+ data->timing.nbrs = t_end - t_start;
+ }
+
+ // forces
+
+#ifdef OMP_TIMING
+ double startTimeBase,endTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ Compute_ForcesOMP(system,control,data,workspace,&lists,out_control,mpi_data);
+ read_reax_forces(vflag);
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static)
+#endif
+ for(int k = 0; k < system->N; ++k) {
+ num_bonds[k] = system->my_atoms[k].num_bonds;
+ num_hbonds[k] = system->my_atoms[k].num_hbonds;
+ }
+
+ // energies and pressure
+
+ if (eflag_global) {
+ evdwl += data->my_en.e_bond;
+ evdwl += data->my_en.e_ov;
+ evdwl += data->my_en.e_un;
+ evdwl += data->my_en.e_lp;
+ evdwl += data->my_en.e_ang;
+ evdwl += data->my_en.e_pen;
+ evdwl += data->my_en.e_coa;
+ evdwl += data->my_en.e_hb;
+ evdwl += data->my_en.e_tor;
+ evdwl += data->my_en.e_con;
+ evdwl += data->my_en.e_vdW;
+
+ ecoul += data->my_en.e_ele;
+ ecoul += data->my_en.e_pol;
+
+ // Store the different parts of the energy
+ // in a list for output by compute pair command
+
+ pvector[0] = data->my_en.e_bond;
+ pvector[1] = data->my_en.e_ov + data->my_en.e_un;
+ pvector[2] = data->my_en.e_lp;
+ pvector[3] = 0.0;
+ pvector[4] = data->my_en.e_ang;
+ pvector[5] = data->my_en.e_pen;
+ pvector[6] = data->my_en.e_coa;
+ pvector[7] = data->my_en.e_hb;
+ pvector[8] = data->my_en.e_tor;
+ pvector[9] = data->my_en.e_con;
+ pvector[10] = data->my_en.e_vdW;
+ pvector[11] = data->my_en.e_ele;
+ pvector[12] = 0.0;
+ pvector[13] = data->my_en.e_pol;
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+
+// Set internal timestep counter to that of LAMMPS
+
+ data->step = update->ntimestep;
+
+ Output_Results( system, control, data, &lists, out_control, mpi_data );
+
+ // populate tmpid and tmpbo arrays for fix reax/c/species
+ int i, j;
+
+ if(fixspecies_flag) {
+ if (system->N > nmax) {
+ memory->destroy(tmpid);
+ memory->destroy(tmpbo);
+ nmax = system->N;
+ memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid");
+ memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
+ }
+
+#if defined(_OPENMP)
+#pragma omp parallel for collapse(2) schedule(static) default(shared)
+#endif
+ for (i = 0; i < system->N; i ++)
+ for (j = 0; j < MAXSPECBOND; j ++) {
+ tmpbo[i][j] = 0.0;
+ tmpid[i][j] = 0;
+ }
+
+ FindBond();
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::init_style( )
+{
+ if (!atom->q_flag)
+ error->all(FLERR,"Pair reax/c/omp requires atom attribute q");
+
+ // firstwarn = 1;
+
+ int iqeq = modify->find_fix_by_style("qeq/reax/omp");
+ if (iqeq < 0 && qeqflag == 1)
+ error->all(FLERR,"Pair reax/c/omp requires use of fix qeq/reax/omp");
+
+ system->n = atom->nlocal; // my atoms
+ system->N = atom->nlocal + atom->nghost; // mine + ghosts
+ system->bigN = static_cast<int> (atom->natoms); // all atoms in the system
+ system->wsize = comm->nprocs;
+
+ system->big_box.V = 0;
+ system->big_box.box_norms[0] = 0;
+ system->big_box.box_norms[1] = 0;
+ system->big_box.box_norms[2] = 0;
+
+ if (atom->tag_enable == 0)
+ error->all(FLERR,"Pair style reax/c/omp requires atom IDs");
+ if (force->newton_pair == 0)
+ error->all(FLERR,"Pair style reax/c/omp requires newton pair on");
+
+ // need a half neighbor list w/ Newton off and ghost neighbors
+ // built whenever re-neighboring occurs
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->newton = 2;
+ neighbor->requests[irequest]->ghost = 1;
+
+ cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
+
+ for( int i = 0; i < LIST_N; ++i )
+ lists[i].allocated = 0;
+
+ if (fix_reax == NULL) {
+ char **fixarg = new char*[3];
+ fixarg[0] = (char *) "REAXC";
+ fixarg[1] = (char *) "all";
+ fixarg[2] = (char *) "REAXC";
+ modify->add_fix(3,fixarg);
+ delete [] fixarg;
+ fix_reax = (FixReaxC *) modify->fix[modify->nfix-1];
+ }
+
+#if defined(_OPENMP)
+ control->nthreads = omp_get_max_threads();
+#else
+ control->nthreads = 1;
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::setup( )
+{
+ int oldN;
+ int mincap = system->mincap;
+ double safezone = system->safezone;
+
+ system->n = atom->nlocal; // my atoms
+ system->N = atom->nlocal + atom->nghost; // mine + ghosts
+ oldN = system->N;
+ system->bigN = static_cast<int> (atom->natoms); // all atoms in the system
+
+ if (system->N > nmax) {
+ memory->destroy(num_nbrs_offset);
+ // Don't update nmax here. It is updated at end of compute().
+ memory->create(num_nbrs_offset, system->N, "pair:num_nbrs_offset");
+ }
+
+ if (setup_flag == 0) {
+
+ setup_flag = 1;
+
+ int *num_bonds = fix_reax->num_bonds;
+ int *num_hbonds = fix_reax->num_hbonds;
+
+ control->vlist_cut = neighbor->cutneighmax;
+
+ // determine the local and total capacity
+
+ system->local_cap = MAX( (int)(system->n * safezone), mincap );
+ system->total_cap = MAX( (int)(system->N * safezone), mincap );
+
+ // initialize my data structures
+
+ PreAllocate_Space( system, control, workspace, world );
+ write_reax_atoms();
+
+ int num_nbrs = estimate_reax_lists();
+ if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
+ lists+FAR_NBRS, world))
+ error->all(FLERR,"Pair reax/c problem in far neighbor list");
+
+ write_reax_lists();
+
+ InitializeOMP( system, control, data, workspace, &lists, out_control,
+ mpi_data, world );
+
+ for( int k = 0; k < system->N; ++k ) {
+ num_bonds[k] = system->my_atoms[k].num_bonds;
+ num_hbonds[k] = system->my_atoms[k].num_hbonds;
+ }
+
+ } else {
+
+ // fill in reax datastructures
+
+ write_reax_atoms();
+
+ // reset the bond list info for new atoms
+
+ for(int k = oldN; k < system->N; ++k)
+ Set_End_Index( k, Start_Index( k, lists+BONDS ), lists+BONDS );
+
+ // estimate far neighbor list size
+ // Not present in MPI-only version
+ workspace->realloc.num_far = estimate_reax_lists();
+
+ // check if I need to shrink/extend my data-structs
+
+ ReAllocate( system, control, data, workspace, &lists, mpi_data );
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::write_reax_atoms()
+{
+ int *num_bonds = fix_reax->num_bonds;
+ int *num_hbonds = fix_reax->num_hbonds;
+
+ if (system->N > system->total_cap)
+ error->all(FLERR,"Too many ghost atoms");
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) default(shared)
+#endif
+ for( int i = 0; i < system->N; ++i ){
+ system->my_atoms[i].orig_id = atom->tag[i];
+ system->my_atoms[i].type = map[atom->type[i]];
+ system->my_atoms[i].x[0] = atom->x[i][0];
+ system->my_atoms[i].x[1] = atom->x[i][1];
+ system->my_atoms[i].x[2] = atom->x[i][2];
+ system->my_atoms[i].q = atom->q[i];
+ system->my_atoms[i].num_bonds = num_bonds[i];
+ system->my_atoms[i].num_hbonds = num_hbonds[i];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairReaxCOMP::estimate_reax_lists()
+{
+ int i;
+ int *ilist = list->ilist;
+ int *numneigh = list->numneigh;
+ int numall = list->inum + list->gnum;
+ int mincap = system->mincap;
+
+ // for good performance in the OpenMP implementation, each thread needs
+ // to know where to place the neighbors of the atoms it is responsible for.
+ // The sumscan values for the list->numneigh will be used to determine the
+ // neighbor offset of each atom. Note that this may cause some significant
+ // memory overhead if delayed neighboring is used - so it may be desirable
+ // to work on this part to reduce the memory footprint of the far_nbrs list.
+
+ int num_nbrs = 0;
+
+ for (int itr_i = 0; itr_i < numall; ++itr_i) {
+ i = ilist[itr_i];
+ num_nbrs += numneigh[i];
+ }
+
+ int new_estimate = MAX (num_nbrs, mincap*MIN_NBRS);
+
+ return new_estimate;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairReaxCOMP::write_reax_lists()
+{
+#ifdef OMP_TIMING
+ double startTimeBase, endTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ int itr_i, itr_j, i, j, num_mynbrs;
+ int *jlist;
+ double d_sqr, dist, cutoff_sqr;
+ rvec dvec;
+
+ double **x = atom->x;
+ int *ilist = list->ilist;
+ int *numneigh = list->numneigh;
+ int **firstneigh = list->firstneigh;
+ reax_list *far_nbrs = lists + FAR_NBRS;
+ far_neighbor_data *far_list = far_nbrs->select.far_nbr_list;
+
+ int num_nbrs = 0;
+ int inum = list->inum;
+ int gnum = list->gnum;
+ int numall = inum + gnum;
+
+ // sumscan of the number of neighbors per atom to determine the offsets
+ // most likely, we are overallocating. desirable to work on this part
+ // to reduce the memory footprint of the far_nbrs list.
+
+ num_nbrs = 0;
+
+ for (itr_i = 0; itr_i < numall; ++itr_i) {
+ i = ilist[itr_i];
+ num_nbrs_offset[i] = num_nbrs;
+ num_nbrs += numneigh[i];
+ }
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(dynamic,50) default(shared) \
+ private(itr_i, itr_j, i, j, jlist, cutoff_sqr, num_mynbrs, d_sqr, dvec, dist)
+#endif
+ for (itr_i = 0; itr_i < numall; ++itr_i) {
+ i = ilist[itr_i];
+ jlist = firstneigh[i];
+ Set_Start_Index( i, num_nbrs_offset[i], far_nbrs );
+
+ if (i < inum)
+ cutoff_sqr = control->nonb_cut*control->nonb_cut;
+ else
+ cutoff_sqr = control->bond_cut*control->bond_cut;
+
+ num_mynbrs = 0;
+
+ for (itr_j = 0; itr_j < numneigh[i]; ++itr_j) {
+ j = jlist[itr_j];
+ j &= NEIGHMASK;
+ get_distance( x[j], x[i], &d_sqr, &dvec );
+
+ if (d_sqr <= cutoff_sqr) {
+ dist = sqrt( d_sqr );
+ set_far_nbr( &far_list[num_nbrs_offset[i] + num_mynbrs], j, dist, dvec );
+ ++num_mynbrs;
+ }
+ }
+ Set_End_Index( i, num_nbrs_offset[i] + num_mynbrs, far_nbrs );
+ }
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEWLINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+ return num_nbrs;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::read_reax_forces(int vflag)
+{
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) default(shared)
+#endif
+ for( int i = 0; i < system->N; ++i ) {
+ system->my_atoms[i].f[0] = workspace->f[i][0];
+ system->my_atoms[i].f[1] = workspace->f[i][1];
+ system->my_atoms[i].f[2] = workspace->f[i][2];
+
+ atom->f[i][0] = -workspace->f[i][0];
+ atom->f[i][1] = -workspace->f[i][1];
+ atom->f[i][2] = -workspace->f[i][2];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairReaxCOMP::FindBond()
+{
+ int i, ii, j, pj, jtag, nj, jtmp, jj;
+ double bo_tmp, bo_cut, rij, rsq;
+
+ bond_data *bo_ij;
+ bo_cut = 0.10;
+
+#if defined(_OPENMP)
+#pragma omp parallel for schedule(static) default(shared) \
+ private(i, nj, pj, bo_ij, j, bo_tmp)
+#endif
+ for (i = 0; i < system->n; i++) {
+ nj = 0;
+ for( pj = Start_Index(i, lists); pj < End_Index(i, lists); ++pj ) {
+ bo_ij = &( lists->select.bond_list[pj] );
+ j = bo_ij->nbr;
+ if (j < i) continue;
+
+ bo_tmp = bo_ij->bo_data.BO;
+
+ if (bo_tmp >= bo_cut ) {
+ tmpid[i][nj] = j;
+ tmpbo[i][nj] = bo_tmp;
+ nj ++;
+ if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in fix_reaxc_species.h");
+ }
+ }
+ }
+}
+
diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/USER-OMP/pair_reaxc_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..a5e077c309601a59bd71f9b659eb5af34b1e6468
--- /dev/null
+++ b/src/USER-OMP/pair_reaxc_omp.h
@@ -0,0 +1,113 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hasan Metin Aktulga, Purdue University
+ (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(reax/c/omp,PairReaxCOMP)
+
+#else
+
+#ifndef LMP_PAIR_REAXC_OMP_H
+#define LMP_PAIR_REAXC_OMP_H
+
+#include "pair_reaxc.h"
+#include "thr_omp.h"
+#include "suffix.h"
+
+namespace LAMMPS_NS {
+
+class PairReaxCOMP : public PairReaxC, public ThrOMP {
+ public:
+ PairReaxCOMP(class LAMMPS *);
+ ~PairReaxCOMP();
+ virtual void compute(int, int);
+ virtual void init_style();
+
+ inline FixOMP *getFixOMP() {
+ return fix;
+ };
+
+ inline void ev_setup_thr_proxy(int eflagparm, int vflagparm, int nallparm,
+ double *eatomparm, double **vatomparm, ThrData *thrparm) {
+ ev_setup_thr(eflagparm, vflagparm, nallparm, eatomparm, vatomparm, thrparm);
+ };
+
+ // reduce per thread data as needed
+ inline void reduce_thr_proxy(void * const styleparm, const int eflagparm,
+ const int vflagparm, ThrData * const thrparm) {
+ reduce_thr(styleparm, eflagparm, vflagparm, thrparm);
+ }
+
+ inline void ev_tally_thr_proxy(Pair * const pairparm, const int iparm, const int jparm,
+ const int nlocalparm, const int newton_pairparm,
+ const double evdwlparm, const double ecoulparm,
+ const double fpairparm, const double delxparm,
+ const double delyparm, const double delzparm,
+ ThrData * const thrparm) {
+ ev_tally_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm,
+ evdwlparm, ecoulparm, fpairparm, delxparm, delyparm, delzparm, thrparm);
+ }
+
+ inline void ev_tally_xyz_thr_proxy(Pair * const pairparm, const int iparm, const int jparm,
+ const int nlocalparm, const int newton_pairparm,
+ const double evdwlparm, const double ecoulparm,
+ const double fxparm, const double fyparm, const double fzparm,
+ const double delxparm, const double delyparm,
+ const double delzparm, ThrData * const thrparm) {
+ ev_tally_xyz_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm,
+ evdwlparm, ecoulparm, fxparm, fyparm, fzparm,
+ delxparm, delyparm, delzparm, thrparm);
+ }
+
+ inline void ev_tally3_thr_proxy(Pair * const pairparm,int i, int j, int k,
+ double evdwl, double ecoul, double *fj, double *fk,
+ double *drji, double *drki, ThrData * const thrparm) {
+ ev_tally3_thr(pairparm, i, j, k, evdwl, ecoul, fj, fk, drji, drki, thrparm);
+ }
+
+ protected:
+ virtual void setup();
+ virtual void write_reax_atoms();
+ virtual int estimate_reax_lists();
+ virtual int write_reax_lists();
+ virtual void read_reax_forces(int);
+ virtual void FindBond();
+
+ // work array used in write_reax_lists()
+ int * num_nbrs_offset;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Too many ghost atoms
+
+Number of ghost atoms has increased too much during simulation and has exceeded
+the size of reax/c arrays. Increase safe_zone and min_cap in pair_style reax/c
+command
+
+*/
diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..222c00980ec53e04e8140ab68f13b924480c81c0
--- /dev/null
+++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp
@@ -0,0 +1,736 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "reaxc_types.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj,
+ storage *workspace, reax_list **lists ) {
+ reax_list *bonds = (*lists) + BONDS;
+ bond_data *nbr_j, *nbr_k;
+ bond_order_data *bo_ij, *bo_ji;
+ dbond_coefficients coef;
+ int pk, k, j;
+
+ PairReaxCOMP *pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+ long reductionOffset = (system->N * tid);
+
+ /* Virial Tallying variables */
+ double f_scaler;
+ rvec fi_tmp, fj_tmp, fk_tmp, delij, delji, delki, delkj, temp;
+
+ /* Initializations */
+ nbr_j = &(bonds->select.bond_list[pj]);
+ j = nbr_j->nbr;
+ bo_ij = &(nbr_j->bo_data);
+ bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data);
+
+ double c = bo_ij->Cdbo + bo_ji->Cdbo;
+ coef.C1dbo = bo_ij->C1dbo * c;
+ coef.C2dbo = bo_ij->C2dbo * c;
+ coef.C3dbo = bo_ij->C3dbo * c;
+
+ c = bo_ij->Cdbopi + bo_ji->Cdbopi;
+ coef.C1dbopi = bo_ij->C1dbopi * c;
+ coef.C2dbopi = bo_ij->C2dbopi * c;
+ coef.C3dbopi = bo_ij->C3dbopi * c;
+ coef.C4dbopi = bo_ij->C4dbopi * c;
+
+ c = bo_ij->Cdbopi2 + bo_ji->Cdbopi2;
+ coef.C1dbopi2 = bo_ij->C1dbopi2 * c;
+ coef.C2dbopi2 = bo_ij->C2dbopi2 * c;
+ coef.C3dbopi2 = bo_ij->C3dbopi2 * c;
+ coef.C4dbopi2 = bo_ij->C4dbopi2 * c;
+
+ c = workspace->CdDelta[i] + workspace->CdDelta[j];
+ coef.C1dDelta = bo_ij->C1dbo * c;
+ coef.C2dDelta = bo_ij->C2dbo * c;
+ coef.C3dDelta = bo_ij->C3dbo * c;
+
+ // The same "c" refactoring here can be replicated below in Add_dBond_to_Forces_NPTOMP(), but
+ // I'd prefer to wait for a test to verify changes before doing so (just to be safe).
+
+ // forces on i
+ // rvec_Scale( temp, coef.C1dbo, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C2dbo, workspace->dDeltap_self[i] );
+ // rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] );
+ // rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi );
+ // rvec_ScaledAdd( temp, coef.C2dbopi, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C3dbopi, workspace->dDeltap_self[i]);
+ // rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+ // rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] );
+
+ c = (coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2);
+ rvec_Scale( temp, c, bo_ij->dBOp );
+
+ c = (coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2);
+ rvec_ScaledAdd( temp, c, workspace->dDeltap_self[i] );
+
+ rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi );
+ rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+
+ rvec_Add(workspace->forceReduction[reductionOffset+i],temp );
+
+ if( system->pair_ptr->vflag_atom) {
+ rvec_Scale(fi_tmp, -1.0, temp);
+ rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x );
+
+ pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,i,j,system->N,0,0,0,
+ fi_tmp[0],fi_tmp[1],fi_tmp[2],
+ delij[0],delij[1],delij[2],thr);
+ }
+
+ // forces on j
+ // rvec_Scale( temp, -coef.C1dbo, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C3dbo, workspace->dDeltap_self[j] );
+ // rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C3dDelta, workspace->dDeltap_self[j]);
+ // rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi );
+ // rvec_ScaledAdd( temp, -coef.C2dbopi, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C4dbopi, workspace->dDeltap_self[j]);
+ // rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+ // rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp );
+ // rvec_ScaledAdd( temp, coef.C4dbopi2, workspace->dDeltap_self[j]);
+
+
+ c = -(coef.C1dbo + coef.C1dDelta + coef.C2dbopi + coef.C2dbopi2);
+ rvec_Scale( temp, c, bo_ij->dBOp );
+
+ c = (coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2);
+ rvec_ScaledAdd( temp, c, workspace->dDeltap_self[j] );
+
+ rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi );
+ rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 );
+
+
+ rvec_Add(workspace->forceReduction[reductionOffset+j],temp );
+
+ if( system->pair_ptr->vflag_atom) {
+ rvec_Scale(fj_tmp, -1.0, temp);
+ rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x );
+
+ pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,j,i,system->N,0,0,0,
+ fj_tmp[0],fj_tmp[1],fj_tmp[2],
+ delji[0],delji[1],delji[2],thr);
+ }
+
+ // forces on k: i neighbor
+ for( pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk ) {
+ nbr_k = &(bonds->select.bond_list[pk]);
+ k = nbr_k->nbr;
+
+ // rvec_Scale( temp, -coef.C2dbo, nbr_k->bo_data.dBOp);
+ // rvec_ScaledAdd( temp, -coef.C2dDelta, nbr_k->bo_data.dBOp);
+ // rvec_ScaledAdd( temp, -coef.C3dbopi, nbr_k->bo_data.dBOp);
+ // rvec_ScaledAdd( temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp);
+
+ const double c = -(coef.C2dbo + coef.C2dDelta + coef.C3dbopi + coef.C3dbopi2);
+ rvec_Scale(temp, c, nbr_k->bo_data.dBOp);
+
+ rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+ if( system->pair_ptr->vflag_atom ) {
+ rvec_Scale(fk_tmp, -1.0, temp);
+ rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
+
+ pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,i,system->N,0,0,0,
+ fk_tmp[0],fk_tmp[1],fk_tmp[2],
+ delki[0],delki[1],delki[2],thr);
+ rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x);
+
+ pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,j,system->N,0,0,0,
+ fk_tmp[0],fk_tmp[1],fk_tmp[2],
+ delkj[0],delkj[1],delkj[2],thr);
+ }
+ }
+
+ // forces on k: j neighbor
+ for( pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk ) {
+ nbr_k = &(bonds->select.bond_list[pk]);
+ k = nbr_k->nbr;
+
+ // rvec_Scale( temp, -coef.C3dbo, nbr_k->bo_data.dBOp );
+ // rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp);
+ // rvec_ScaledAdd( temp, -coef.C4dbopi, nbr_k->bo_data.dBOp);
+ // rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp);
+
+ const double c = -(coef.C3dbo + coef.C3dDelta + coef.C4dbopi + coef.C4dbopi2);
+ rvec_Scale(temp, c, nbr_k->bo_data.dBOp);
+
+ rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+ if( system->pair_ptr->vflag_atom ) {
+ rvec_Scale(fk_tmp, -1.0, temp);
+ rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x);
+
+ pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,i,system->N,0,0,0,
+ fk_tmp[0],fk_tmp[1],fk_tmp[2],
+ delki[0],delki[1],delki[2],thr);
+
+ rvec_ScaledSum(delkj,1.,system->my_atoms[k].x,-1.,system->my_atoms[j].x);
+
+ pair_reax_ptr->ev_tally_xyz_thr_proxy(system->pair_ptr,k,j,system->N,0,0,0,
+ fk_tmp[0],fk_tmp[1],fk_tmp[2],
+ delkj[0],delkj[1],delkj[2],thr);
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Add_dBond_to_Forces_NPTOMP( reax_system *system, int i, int pj, simulation_data *data,
+ storage *workspace, reax_list **lists ) {
+ reax_list *bonds = (*lists) + BONDS;
+ bond_data *nbr_j, *nbr_k;
+ bond_order_data *bo_ij, *bo_ji;
+ dbond_coefficients coef;
+ rvec temp, ext_press;
+ ivec rel_box;
+ int pk, k, j;
+
+ PairReaxCOMP *pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+ long reductionOffset = (system->N * tid);
+
+ /* Initializations */
+ nbr_j = &(bonds->select.bond_list[pj]);
+ j = nbr_j->nbr;
+ bo_ij = &(nbr_j->bo_data);
+ bo_ji = &(bonds->select.bond_list[ nbr_j->sym_index ].bo_data);
+
+ coef.C1dbo = bo_ij->C1dbo * (bo_ij->Cdbo + bo_ji->Cdbo);
+ coef.C2dbo = bo_ij->C2dbo * (bo_ij->Cdbo + bo_ji->Cdbo);
+ coef.C3dbo = bo_ij->C3dbo * (bo_ij->Cdbo + bo_ji->Cdbo);
+
+ coef.C1dbopi = bo_ij->C1dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+ coef.C2dbopi = bo_ij->C2dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+ coef.C3dbopi = bo_ij->C3dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+ coef.C4dbopi = bo_ij->C4dbopi * (bo_ij->Cdbopi + bo_ji->Cdbopi);
+
+ coef.C1dbopi2 = bo_ij->C1dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+ coef.C2dbopi2 = bo_ij->C2dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+ coef.C3dbopi2 = bo_ij->C3dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+ coef.C4dbopi2 = bo_ij->C4dbopi2 * (bo_ij->Cdbopi2 + bo_ji->Cdbopi2);
+
+ coef.C1dDelta = bo_ij->C1dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]);
+ coef.C2dDelta = bo_ij->C2dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]);
+ coef.C3dDelta = bo_ij->C3dbo * (workspace->CdDelta[i]+workspace->CdDelta[j]);
+
+
+ /************************************
+ * forces related to atom i *
+ * first neighbors of atom i *
+ ************************************/
+ for( pk = Start_Index(i, bonds); pk < End_Index(i, bonds); ++pk ) {
+ nbr_k = &(bonds->select.bond_list[pk]);
+ k = nbr_k->nbr;
+
+ rvec_Scale(temp, -coef.C2dbo, nbr_k->bo_data.dBOp); /*2nd, dBO*/
+ rvec_ScaledAdd(temp, -coef.C2dDelta, nbr_k->bo_data.dBOp);/*dDelta*/
+ rvec_ScaledAdd(temp, -coef.C3dbopi, nbr_k->bo_data.dBOp); /*3rd, dBOpi*/
+ rvec_ScaledAdd(temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp);/*3rd, dBOpi2*/
+
+ /* force */
+ rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+ /* pressure */
+ rvec_iMultiply( ext_press, nbr_k->rel_box, temp );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+ }
+
+ /* then atom i itself */
+ rvec_Scale( temp, coef.C1dbo, bo_ij->dBOp ); /*1st,dBO*/
+ rvec_ScaledAdd( temp, coef.C2dbo, workspace->dDeltap_self[i] ); /*2nd,dBO*/
+ rvec_ScaledAdd( temp, coef.C1dDelta, bo_ij->dBOp ); /*1st,dBO*/
+ rvec_ScaledAdd( temp, coef.C2dDelta, workspace->dDeltap_self[i] );/*2nd,dBO*/
+ rvec_ScaledAdd( temp, coef.C1dbopi, bo_ij->dln_BOp_pi ); /*1st,dBOpi*/
+ rvec_ScaledAdd( temp, coef.C2dbopi, bo_ij->dBOp ); /*2nd,dBOpi*/
+ rvec_ScaledAdd( temp, coef.C3dbopi, workspace->dDeltap_self[i]);/*3rd,dBOpi*/
+
+ rvec_ScaledAdd( temp, coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); /*1st,dBO_pi2*/
+ rvec_ScaledAdd( temp, coef.C2dbopi2, bo_ij->dBOp ); /*2nd,dBO_pi2*/
+ rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] );/*3rd*/
+
+ /* force */
+ rvec_Add(workspace->forceReduction[reductionOffset+i],temp );
+
+ for( pk = Start_Index(j, bonds); pk < End_Index(j, bonds); ++pk ) {
+ nbr_k = &(bonds->select.bond_list[pk]);
+ k = nbr_k->nbr;
+
+ rvec_Scale( temp, -coef.C3dbo, nbr_k->bo_data.dBOp ); /*3rd,dBO*/
+ rvec_ScaledAdd( temp, -coef.C3dDelta, nbr_k->bo_data.dBOp);/*dDelta*/
+ rvec_ScaledAdd( temp, -coef.C4dbopi, nbr_k->bo_data.dBOp); /*4th,dBOpi*/
+ rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp);/*4th,dBOpi2*/
+
+ /* force */
+ rvec_Add(workspace->forceReduction[reductionOffset+k],temp );
+
+ /* pressure */
+ if( k != i ) {
+ ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i)
+ rvec_iMultiply( ext_press, rel_box, temp );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+ }
+ }
+
+ /* then atom j itself */
+ rvec_Scale( temp, -coef.C1dbo, bo_ij->dBOp ); /*1st, dBO*/
+ rvec_ScaledAdd( temp, coef.C3dbo, workspace->dDeltap_self[j] ); /*2nd, dBO*/
+ rvec_ScaledAdd( temp, -coef.C1dDelta, bo_ij->dBOp ); /*1st, dBO*/
+ rvec_ScaledAdd( temp, coef.C3dDelta, workspace->dDeltap_self[j]);/*2nd, dBO*/
+
+ rvec_ScaledAdd( temp, -coef.C1dbopi, bo_ij->dln_BOp_pi ); /*1st,dBOpi*/
+ rvec_ScaledAdd( temp, -coef.C2dbopi, bo_ij->dBOp ); /*2nd,dBOpi*/
+ rvec_ScaledAdd( temp, coef.C4dbopi, workspace->dDeltap_self[j]);/*3rd,dBOpi*/
+
+ rvec_ScaledAdd( temp, -coef.C1dbopi2, bo_ij->dln_BOp_pi2 ); /*1st,dBOpi2*/
+ rvec_ScaledAdd( temp, -coef.C2dbopi2, bo_ij->dBOp ); /*2nd,dBOpi2*/
+ rvec_ScaledAdd( temp,coef.C4dbopi2,workspace->dDeltap_self[j]);/*3rd,dBOpi2*/
+
+ /* force */
+ rvec_Add(workspace->forceReduction[reductionOffset+j],temp );
+
+ /* pressure */
+ rvec_iMultiply( ext_press, nbr_j->rel_box, temp );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+}
+
+/* ---------------------------------------------------------------------- */
+
+int BOp_OMP( storage *workspace, reax_list *bonds, double bo_cut,
+ int i, int btop_i, far_neighbor_data *nbr_pj,
+ single_body_parameters *sbp_i, single_body_parameters *sbp_j,
+ two_body_parameters *twbp,
+ int btop_j, double C12, double C34, double C56, double BO, double BO_s, double BO_pi, double BO_pi2) {
+ int j;
+ double rr2;
+ double Cln_BOp_s, Cln_BOp_pi, Cln_BOp_pi2;
+ bond_data *ibond, *jbond;
+ bond_order_data *bo_ij, *bo_ji;
+
+ j = nbr_pj->nbr;
+ rr2 = 1.0 / SQR(nbr_pj->d);
+
+ // Top portion of BOp() moved to reaxc_forces_omp.cpp::Init_Forces_noQEq_OMP()
+
+ /* Initially BO values are the uncorrected ones, page 1 */
+
+ /****** bonds i-j and j-i ******/
+ ibond = &( bonds->select.bond_list[btop_i] );
+ jbond = &( bonds->select.bond_list[btop_j] );
+
+ ibond->nbr = j;
+ jbond->nbr = i;
+ ibond->d = nbr_pj->d;
+ jbond->d = nbr_pj->d;
+ rvec_Copy( ibond->dvec, nbr_pj->dvec );
+ rvec_Scale( jbond->dvec, -1, nbr_pj->dvec );
+ ivec_Copy( ibond->rel_box, nbr_pj->rel_box );
+ ivec_Scale( jbond->rel_box, -1, nbr_pj->rel_box );
+ ibond->dbond_index = btop_i;
+ jbond->dbond_index = btop_i;
+ ibond->sym_index = btop_j;
+ jbond->sym_index = btop_i;
+
+ bo_ij = &( ibond->bo_data );
+ bo_ji = &( jbond->bo_data );
+ bo_ji->BO = bo_ij->BO = BO;
+ bo_ji->BO_s = bo_ij->BO_s = BO_s;
+ bo_ji->BO_pi = bo_ij->BO_pi = BO_pi;
+ bo_ji->BO_pi2 = bo_ij->BO_pi2 = BO_pi2;
+
+ /* Bond Order page2-3, derivative of total bond order prime */
+ Cln_BOp_s = twbp->p_bo2 * C12 * rr2;
+ Cln_BOp_pi = twbp->p_bo4 * C34 * rr2;
+ Cln_BOp_pi2 = twbp->p_bo6 * C56 * rr2;
+
+ /* Only dln_BOp_xx wrt. dr_i is stored here, note that
+ dln_BOp_xx/dr_i = -dln_BOp_xx/dr_j and all others are 0 */
+ rvec_Scale(bo_ij->dln_BOp_s,-bo_ij->BO_s*Cln_BOp_s,ibond->dvec);
+ rvec_Scale(bo_ij->dln_BOp_pi,-bo_ij->BO_pi*Cln_BOp_pi,ibond->dvec);
+ rvec_Scale(bo_ij->dln_BOp_pi2,
+ -bo_ij->BO_pi2*Cln_BOp_pi2,ibond->dvec);
+ rvec_Scale(bo_ji->dln_BOp_s, -1., bo_ij->dln_BOp_s);
+ rvec_Scale(bo_ji->dln_BOp_pi, -1., bo_ij->dln_BOp_pi );
+ rvec_Scale(bo_ji->dln_BOp_pi2, -1., bo_ij->dln_BOp_pi2 );
+
+ rvec_Scale( bo_ij->dBOp,
+ -(bo_ij->BO_s * Cln_BOp_s +
+ bo_ij->BO_pi * Cln_BOp_pi +
+ bo_ij->BO_pi2 * Cln_BOp_pi2), ibond->dvec );
+ rvec_Scale( bo_ji->dBOp, -1., bo_ij->dBOp );
+
+ bo_ij->BO_s -= bo_cut;
+ bo_ij->BO -= bo_cut;
+ bo_ji->BO_s -= bo_cut;
+ bo_ji->BO -= bo_cut;
+
+ bo_ij->Cdbo = bo_ij->Cdbopi = bo_ij->Cdbopi2 = 0.0;
+ bo_ji->Cdbo = bo_ji->Cdbopi = bo_ji->Cdbopi2 = 0.0;
+
+ return 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BOOMP( reax_system *system, control_params *control, simulation_data *data,
+ storage *workspace, reax_list **lists, output_controls *out_control )
+{
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ double p_lp1 = system->reax_param.gp.l[15];
+ int num_bonds = 0;
+ double p_boc1 = system->reax_param.gp.l[0];
+ double p_boc2 = system->reax_param.gp.l[1];
+ reax_list *bonds = (*lists) + BONDS;
+ int natoms = system->N;
+ int nthreads = control->nthreads;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared)
+#endif
+ {
+ int i, j, pj, type_i, type_j;
+ int start_i, end_i, sym_index;
+ double val_i, Deltap_i, Deltap_boc_i;
+ double val_j, Deltap_j, Deltap_boc_j;
+ double f1, f2, f3, f4, f5, f4f5, exp_f4, exp_f5;
+ double exp_p1i, exp_p2i, exp_p1j, exp_p2j, explp1;
+ double temp, u1_ij, u1_ji, Cf1A_ij, Cf1B_ij, Cf1_ij, Cf1_ji;
+ double Cf45_ij, Cf45_ji; //u_ij, u_ji
+ double A0_ij, A1_ij, A2_ij, A2_ji, A3_ij, A3_ji;
+ single_body_parameters *sbp_i, *sbp_j;
+ two_body_parameters *twbp;
+ bond_order_data *bo_ij, *bo_ji;
+
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ /* Calculate Deltaprime, Deltaprime_boc values */
+#if defined(_OPENMP)
+#pragma omp for schedule(static)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ sbp_i = &(system->reax_param.sbp[type_i]);
+ workspace->Deltap[i] = workspace->total_bond_order[i] - sbp_i->valency;
+ workspace->Deltap_boc[i] =
+ workspace->total_bond_order[i] - sbp_i->valency_val;
+
+ workspace->total_bond_order[i] = 0;
+ }
+
+ // Wait till initialization complete
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+
+ /* Corrected Bond Order calculations */
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ sbp_i = &(system->reax_param.sbp[type_i]);
+ val_i = sbp_i->valency;
+ Deltap_i = workspace->Deltap[i];
+ Deltap_boc_i = workspace->Deltap_boc[i];
+ start_i = Start_Index(i, bonds);
+ end_i = End_Index(i, bonds);
+
+ for (pj = start_i; pj < end_i; ++pj) {
+ j = bonds->select.bond_list[pj].nbr;
+ type_j = system->my_atoms[j].type;
+ if(type_j < 0) continue;
+ bo_ij = &( bonds->select.bond_list[pj].bo_data );
+
+ if( i < j || workspace->bond_mark[j] > 3) {
+ twbp = &( system->reax_param.tbp[type_i][type_j] );
+
+ if( twbp->ovc < 0.001 && twbp->v13cor < 0.001 ) {
+ bo_ij->C1dbo = 1.000000;
+ bo_ij->C2dbo = 0.000000;
+ bo_ij->C3dbo = 0.000000;
+
+ bo_ij->C1dbopi = bo_ij->BO_pi;
+ bo_ij->C2dbopi = 0.000000;
+ bo_ij->C3dbopi = 0.000000;
+ bo_ij->C4dbopi = 0.000000;
+
+ bo_ij->C1dbopi2 = bo_ij->BO_pi2;
+ bo_ij->C2dbopi2 = 0.000000;
+ bo_ij->C3dbopi2 = 0.000000;
+ bo_ij->C4dbopi2 = 0.000000;
+
+ }
+ else {
+ val_j = system->reax_param.sbp[type_j].valency;
+ Deltap_j = workspace->Deltap[j];
+ Deltap_boc_j = workspace->Deltap_boc[j];
+
+ /* on page 1 */
+ if( twbp->ovc >= 0.001 ) {
+ /* Correction for overcoordination */
+ exp_p1i = exp( -p_boc1 * Deltap_i );
+ exp_p2i = exp( -p_boc2 * Deltap_i );
+ exp_p1j = exp( -p_boc1 * Deltap_j );
+ exp_p2j = exp( -p_boc2 * Deltap_j );
+
+ f2 = exp_p1i + exp_p1j;
+ f3 = -1.0 / p_boc2 * log( 0.5 * ( exp_p2i + exp_p2j ) );
+ f1 = 0.5 * ( ( val_i + f2 )/( val_i + f2 + f3 ) +
+ ( val_j + f2 )/( val_j + f2 + f3 ) );
+
+ /* Now come the derivates */
+ /* Bond Order pages 5-7, derivative of f1 */
+ temp = f2 + f3;
+ u1_ij = val_i + temp;
+ u1_ji = val_j + temp;
+ Cf1A_ij = 0.5 * f3 * (1.0 / SQR( u1_ij ) +
+ 1.0 / SQR( u1_ji ));
+ Cf1B_ij = -0.5 * (( u1_ij - f3 ) / SQR( u1_ij ) +
+ ( u1_ji - f3 ) / SQR( u1_ji ));
+
+ Cf1_ij = 0.50 * ( -p_boc1 * exp_p1i / u1_ij -
+ ((val_i+f2) / SQR(u1_ij)) *
+ ( -p_boc1 * exp_p1i +
+ exp_p2i / ( exp_p2i + exp_p2j ) ) +
+ -p_boc1 * exp_p1i / u1_ji -
+ ((val_j+f2) / SQR(u1_ji)) *
+ ( -p_boc1 * exp_p1i +
+ exp_p2i / ( exp_p2i + exp_p2j ) ));
+
+
+ Cf1_ji = -Cf1A_ij * p_boc1 * exp_p1j +
+ Cf1B_ij * exp_p2j / ( exp_p2i + exp_p2j );
+ }
+ else {
+ /* No overcoordination correction! */
+ f1 = 1.0;
+ Cf1_ij = Cf1_ji = 0.0;
+ }
+
+ if( twbp->v13cor >= 0.001 ) {
+ /* Correction for 1-3 bond orders */
+ exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) -
+ Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5);
+ exp_f5 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) -
+ Deltap_boc_j) * twbp->p_boc3 + twbp->p_boc5);
+
+ f4 = 1. / (1. + exp_f4);
+ f5 = 1. / (1. + exp_f5);
+ f4f5 = f4 * f5;
+
+ /* Bond Order pages 8-9, derivative of f4 and f5 */
+ Cf45_ij = -f4 * exp_f4;
+ Cf45_ji = -f5 * exp_f5;
+ }
+ else {
+ f4 = f5 = f4f5 = 1.0;
+ Cf45_ij = Cf45_ji = 0.0;
+ }
+
+ /* Bond Order page 10, derivative of total bond order */
+ A0_ij = f1 * f4f5;
+ A1_ij = -2 * twbp->p_boc3 * twbp->p_boc4 * bo_ij->BO *
+ (Cf45_ij + Cf45_ji);
+ A2_ij = Cf1_ij / f1 + twbp->p_boc3 * Cf45_ij;
+ A2_ji = Cf1_ji / f1 + twbp->p_boc3 * Cf45_ji;
+ A3_ij = A2_ij + Cf1_ij / f1;
+ A3_ji = A2_ji + Cf1_ji / f1;
+
+ /* find corrected bond orders and their derivative coef */
+ bo_ij->BO = bo_ij->BO * A0_ij;
+ bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1;
+ bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1;
+ bo_ij->BO_s = bo_ij->BO - ( bo_ij->BO_pi + bo_ij->BO_pi2 );
+
+ bo_ij->C1dbo = A0_ij + bo_ij->BO * A1_ij;
+ bo_ij->C2dbo = bo_ij->BO * A2_ij;
+ bo_ij->C3dbo = bo_ij->BO * A2_ji;
+
+ bo_ij->C1dbopi = f1*f1*f4*f5;
+ bo_ij->C2dbopi = bo_ij->BO_pi * A1_ij;
+ bo_ij->C3dbopi = bo_ij->BO_pi * A3_ij;
+ bo_ij->C4dbopi = bo_ij->BO_pi * A3_ji;
+
+ bo_ij->C1dbopi2 = f1*f1*f4*f5;
+ bo_ij->C2dbopi2 = bo_ij->BO_pi2 * A1_ij;
+ bo_ij->C3dbopi2 = bo_ij->BO_pi2 * A3_ij;
+ bo_ij->C4dbopi2 = bo_ij->BO_pi2 * A3_ji;
+ }
+
+ /* neglect bonds that are < 1e-10 */
+ if( bo_ij->BO < 1e-10 )
+ bo_ij->BO = 0.0;
+ if( bo_ij->BO_s < 1e-10 )
+ bo_ij->BO_s = 0.0;
+ if( bo_ij->BO_pi < 1e-10 )
+ bo_ij->BO_pi = 0.0;
+ if( bo_ij->BO_pi2 < 1e-10 )
+ bo_ij->BO_pi2 = 0.0;
+
+ workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO
+ }
+ // else {
+ // /* We only need to update bond orders from bo_ji
+ // everything else is set in uncorrected_bo calculations */
+ // sym_index = bonds->select.bond_list[pj].sym_index;
+ // bo_ji = &(bonds->select.bond_list[ sym_index ].bo_data);
+ // bo_ij->BO = bo_ji->BO;
+ // bo_ij->BO_s = bo_ji->BO_s;
+ // bo_ij->BO_pi = bo_ji->BO_pi;
+ // bo_ij->BO_pi2 = bo_ji->BO_pi2;
+
+ // workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO
+ // }
+ }
+
+ }
+
+ // Wait for bo_ij to be updated
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+ // Try to combine the following for-loop back into the for-loop above
+ /*-------------------------*/
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ start_i = Start_Index(i, bonds);
+ end_i = End_Index(i, bonds);
+
+ for (pj = start_i; pj < end_i; ++pj) {
+ j = bonds->select.bond_list[pj].nbr;
+ type_j = system->my_atoms[j].type;
+ if(type_j < 0) continue;
+
+ if( i < j || workspace->bond_mark[j] > 3) {
+ // Computed in previous for-loop
+ } else {
+ /* We only need to update bond orders from bo_ji
+ everything else is set in uncorrected_bo calculations */
+ sym_index = bonds->select.bond_list[pj].sym_index;
+
+ bo_ij = &( bonds->select.bond_list[pj].bo_data );
+ bo_ji = &(bonds->select.bond_list[ sym_index ].bo_data);
+ bo_ij->BO = bo_ji->BO;
+ bo_ij->BO_s = bo_ji->BO_s;
+ bo_ij->BO_pi = bo_ji->BO_pi;
+ bo_ij->BO_pi2 = bo_ji->BO_pi2;
+
+ workspace->total_bond_order[i] += bo_ij->BO;// now keeps total_BO
+ }
+ }
+
+ }
+
+ /*-------------------------*/
+
+ // Need to wait for total_bond_order to be accumulated.
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+ /* Calculate some helper variables that are used at many places
+ throughout force calculations */
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for(j = 0; j < system->N; ++j ) {
+ type_j = system->my_atoms[j].type;
+ if(type_j < 0) continue;
+ sbp_j = &(system->reax_param.sbp[ type_j ]);
+
+ workspace->Delta[j] = workspace->total_bond_order[j] - sbp_j->valency;
+ workspace->Delta_e[j] = workspace->total_bond_order[j] - sbp_j->valency_e;
+ workspace->Delta_boc[j] = workspace->total_bond_order[j] -
+ sbp_j->valency_boc;
+ workspace->Delta_val[j] = workspace->total_bond_order[j] -
+ sbp_j->valency_val;
+
+ workspace->vlpex[j] = workspace->Delta_e[j] -
+ 2.0 * (int)(workspace->Delta_e[j]/2.0);
+ explp1 = exp(-p_lp1 * SQR(2.0 + workspace->vlpex[j]));
+ workspace->nlp[j] = explp1 - (int)(workspace->Delta_e[j] / 2.0);
+ workspace->Delta_lp[j] = sbp_j->nlp_opt - workspace->nlp[j];
+ workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]);
+ workspace->dDelta_lp[j] = workspace->Clp[j];
+
+ if( sbp_j->mass > 21.0 ) {
+ workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency);
+ workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j];
+ workspace->dDelta_lp_temp[j] = 0.;
+ }
+ else {
+ workspace->nlp_temp[j] = workspace->nlp[j];
+ workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j];
+ workspace->dDelta_lp_temp[j] = workspace->Clp[j];
+ }
+ }
+
+ } // parallel region
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEBOINDEX] += (endTimeBase-startTimeBase);
+
+#endif
+}
diff --git a/src/USER-OMP/reaxc_bond_orders_omp.h b/src/USER-OMP/reaxc_bond_orders_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..272309caddc50dd2428017a8980c9eb94fd60858
--- /dev/null
+++ b/src/USER-OMP/reaxc_bond_orders_omp.h
@@ -0,0 +1,43 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __BOND_ORDERS_OMP_H_
+#define __BOND_ORDERS_OMP_H_
+
+#include "reaxc_types.h"
+#include "reaxc_bond_orders.h"
+
+void Add_dBond_to_ForcesOMP( reax_system*, int, int, storage*, reax_list** );
+void Add_dBond_to_Forces_NPTOMP( reax_system *system, int, int, simulation_data*,
+ storage*, reax_list** );
+
+int BOp_OMP(storage*, reax_list*, double, int, int, far_neighbor_data*,
+ single_body_parameters*, single_body_parameters*, two_body_parameters*,
+ int, double, double, double, double, double, double, double);
+
+void BOOMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls* );
+#endif
diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..dcf788a79c228d8b9dacfba56058262933841a2f
--- /dev/null
+++ b/src/USER-OMP/reaxc_bonds_omp.cpp
@@ -0,0 +1,186 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+
+#include "reaxc_bonds_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void BondsOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace, reax_list **lists,
+ output_controls *out_control )
+{
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ int natoms = system->n;
+ int nthreads = control->nthreads;
+ reax_list *bonds = (*lists) + BONDS;
+ double gp3 = system->reax_param.gp.l[3];
+ double gp4 = system->reax_param.gp.l[4];
+ double gp7 = system->reax_param.gp.l[7];
+ double gp10 = system->reax_param.gp.l[10];
+ double gp37 = (int) system->reax_param.gp.l[37];
+ double total_Ebond = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+: total_Ebond)
+#endif
+ {
+ int i, j, pj;
+ int start_i, end_i;
+ int type_i, type_j;
+ double ebond, ebond_thr=0.0, pow_BOs_be2, exp_be12, CEbo;
+ double gp3, gp4, gp7, gp10, gp37;
+ double exphu, exphua1, exphub1, exphuov, hulpov, estriph, estriph_thr=0.0;
+ double decobdbo, decobdboua, decobdboub;
+ single_body_parameters *sbp_i, *sbp_j;
+ two_body_parameters *twbp;
+ bond_order_data *bo_ij;
+
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ long reductionOffset = (system->N * tid);
+
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either, natoms,
+ system->pair_ptr->eatom, system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < natoms; ++i) {
+ start_i = Start_Index(i, bonds);
+ end_i = End_Index(i, bonds);
+
+ for (pj = start_i; pj < end_i; ++pj) {
+ j = bonds->select.bond_list[pj].nbr;
+
+ if( system->my_atoms[i].orig_id > system->my_atoms[j].orig_id ) continue;
+
+ if( system->my_atoms[i].orig_id == system->my_atoms[j].orig_id ) {
+ if (system->my_atoms[j].x[2] < system->my_atoms[i].x[2]) continue;
+ if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] &&
+ system->my_atoms[j].x[1] < system->my_atoms[i].x[1]) continue;
+ if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] &&
+ system->my_atoms[j].x[1] == system->my_atoms[i].x[1] &&
+ system->my_atoms[j].x[0] < system->my_atoms[i].x[0]) continue;
+ }
+
+ /* set the pointers */
+ type_i = system->my_atoms[i].type;
+ type_j = system->my_atoms[j].type;
+ sbp_i = &( system->reax_param.sbp[type_i] );
+ sbp_j = &( system->reax_param.sbp[type_j] );
+ twbp = &( system->reax_param.tbp[type_i][type_j] );
+ bo_ij = &( bonds->select.bond_list[pj].bo_data );
+
+ /* calculate the constants */
+ pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 );
+ exp_be12 = exp( twbp->p_be1 * ( 1.0 - pow_BOs_be2 ) );
+ CEbo = -twbp->De_s * exp_be12 *
+ ( 1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2 );
+
+ /* calculate the Bond Energy */
+ total_Ebond += ebond =
+ -twbp->De_s * bo_ij->BO_s * exp_be12
+ -twbp->De_p * bo_ij->BO_pi
+ -twbp->De_pp * bo_ij->BO_pi2;
+
+ /* tally into per-atom energy */
+ if (system->pair_ptr->evflag)
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1,
+ ebond, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+
+ /* calculate derivatives of Bond Orders */
+ bo_ij->Cdbo += CEbo;
+ bo_ij->Cdbopi -= (CEbo + twbp->De_p);
+ bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp);
+
+ /* Stabilisation terminal triple bond */
+ if (bo_ij->BO >= 1.00) {
+ if (gp37 == 2 ||
+ (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) ||
+ (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990)) {
+ exphu = exp( -gp7 * SQR(bo_ij->BO - 2.50) );
+ exphua1 = exp(-gp3 * (workspace->total_bond_order[i]-bo_ij->BO));
+ exphub1 = exp(-gp3 * (workspace->total_bond_order[j]-bo_ij->BO));
+ exphuov = exp(gp4 * (workspace->Delta[i] + workspace->Delta[j]));
+ hulpov = 1.0 / (1.0 + 25.0 * exphuov);
+
+ estriph = gp10 * exphu * hulpov * (exphua1 + exphub1);
+ total_Ebond += estriph;
+
+ decobdbo = gp10 * exphu * hulpov * (exphua1 + exphub1) *
+ ( gp3 - 2.0 * gp7 * (bo_ij->BO-2.50) );
+ decobdboua = -gp10 * exphu * hulpov *
+ (gp3*exphua1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1));
+ decobdboub = -gp10 * exphu * hulpov *
+ (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1));
+
+ /* tally into per-atom energy */
+ if (system->pair_ptr->evflag)
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1,
+ estriph, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+
+ bo_ij->Cdbo += decobdbo;
+ workspace->CdDelta[i] += decobdboua;
+ workspace->CdDeltaReduction[reductionOffset+j] += decobdboub;
+ }
+ }
+ }
+ } // for(i)
+
+ } // omp
+
+ data->my_en.e_bond += total_Ebond;
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEBONDSINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+}
diff --git a/src/USER-OMP/reaxc_bonds_omp.h b/src/USER-OMP/reaxc_bonds_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..8c07fd8957e3e03a4a9a74cc4bfd0568ef81e3b1
--- /dev/null
+++ b/src/USER-OMP/reaxc_bonds_omp.h
@@ -0,0 +1,35 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __BONDS_OMP_H_
+#define __BONDS_OMP_H_
+
+#include "reaxc_types.h"
+
+void BondsOMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls* );
+
+#endif
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4e37dac38dfb319b1ca8d85b542713a36f2044cf
--- /dev/null
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -0,0 +1,649 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_forces_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_bonds_omp.h"
+#include "reaxc_hydrogen_bonds_omp.h"
+#include "reaxc_io_tools.h"
+#include "reaxc_list.h"
+#include "reaxc_lookup.h"
+#include "reaxc_multi_body_omp.h"
+#include "reaxc_nonbonded_omp.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_torsion_angles_omp.h"
+#include "reaxc_valence_angles_omp.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+// Functions defined in reaxc_forces.cpp
+extern interaction_function Interaction_Functions[];
+extern double Compute_H(double, double, double*);
+extern double Compute_tabH(double, int, int);
+extern void Dummy_Interaction(reax_system*, control_params*, simulation_data*, storage*, reax_list**, output_controls*);
+
+/* ---------------------------------------------------------------------- */
+
+void Init_Force_FunctionsOMP( control_params *control )
+{
+ Interaction_Functions[0] = BOOMP;
+ Interaction_Functions[1] = BondsOMP; //Dummy_Interaction;
+ Interaction_Functions[2] = Atom_EnergyOMP; //Dummy_Interaction;
+ Interaction_Functions[3] = Valence_AnglesOMP; //Dummy_Interaction;
+ Interaction_Functions[4] = Torsion_AnglesOMP; //Dummy_Interaction;
+ if( control->hbond_cut > 0 )
+ Interaction_Functions[5] = Hydrogen_BondsOMP;
+ else Interaction_Functions[5] = Dummy_Interaction;
+ Interaction_Functions[6] = Dummy_Interaction; //empty
+ Interaction_Functions[7] = Dummy_Interaction; //empty
+ Interaction_Functions[8] = Dummy_Interaction; //empty
+ Interaction_Functions[9] = Dummy_Interaction; //empty
+}
+
+/* ---------------------------------------------------------------------- */
+
+// Only difference with MPI-only version is inclusion of OMP_TIMING statements
+void Compute_Bonded_ForcesOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control,
+ MPI_Comm comm )
+{
+ int i;
+
+#ifdef OMP_TIMING
+ double startTimeBase, endTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ /* Implement all force calls as function pointers */
+ for( i = 0; i < NUM_INTRS; i++ ) {
+ (Interaction_Functions[i])( system, control, data, workspace,
+ lists, out_control );
+ }
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEBFINDEX] += (endTimeBase-startTimeBase);
+#endif
+
+}
+
+// Only difference with MPI-only version is inclusion of OMP_TIMING statements
+void Compute_NonBonded_ForcesOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control,
+ MPI_Comm comm )
+{
+ /* van der Waals and Coulomb interactions */
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ if( control->tabulate == 0 )
+ vdW_Coulomb_Energy_OMP( system, control, data, workspace,
+ lists, out_control );
+ else
+ Tabulated_vdW_Coulomb_Energy_OMP( system, control, data, workspace,
+ lists, out_control );
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTENBFINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* this version of Compute_Total_Force computes forces from
+ coefficients accumulated by all interaction functions.
+ Saves enormous time & space! */
+void Compute_Total_ForceOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, mpi_datatypes *mpi_data )
+{
+#ifdef OMP_TIMING
+ double startTimeBase,endTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ int natoms = system->N;
+ int nthreads = control->nthreads;
+ long totalReductionSize = system->N * nthreads;
+ reax_list *bonds = (*lists) + BONDS;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) //default(none)
+#endif
+ {
+ int i, j, k, pj, pk, start_j, end_j;
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ bond_order_data *bo_jk;
+
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(0, 1, natoms, system->pair_ptr->eatom,
+ system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ for (j = 0; j < nthreads; ++j)
+ workspace->CdDelta[i] += workspace->CdDeltaReduction[system->N*j+i];
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (j = 0; j < system->N; ++j) {
+ start_j = Start_Index(j, bonds);
+ end_j = End_Index(j, bonds);
+
+ for (pk = start_j; pk < end_j; ++pk) {
+ bo_jk = &( bonds->select.bond_list[pk].bo_data );
+ for (k = 0; k < nthreads; ++k)
+ bo_jk->Cdbo += bo_jk->CdboReduction[k];
+ }
+ }
+
+// #pragma omp for schedule(guided) //(dynamic,50)
+// for (i = 0; i < system->N; ++i)
+// for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj)
+// if (i < bonds->select.bond_list[pj].nbr) {
+// if (control->virial == 0)
+// Add_dBond_to_ForcesOMP( system, i, pj, workspace, lists );
+// else
+// Add_dBond_to_Forces_NPTOMP(system, i, pj, data, workspace, lists );
+// }
+
+ if(control->virial == 0) {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ const int startj = Start_Index(i, bonds);
+ const int endj = End_Index(i, bonds);
+ for (pj = startj; pj < endj; ++pj)
+ if (i < bonds->select.bond_list[pj].nbr)
+ Add_dBond_to_ForcesOMP( system, i, pj, workspace, lists );
+ }
+
+ } else {
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ const int startj = Start_Index(i, bonds);
+ const int endj = End_Index(i, bonds);
+ for (pj = startj; pj < endj; ++pj)
+ if (i < bonds->select.bond_list[pj].nbr)
+ Add_dBond_to_Forces_NPTOMP(system, i, pj, data, workspace, lists );
+ }
+
+ } // if(virial == 0)
+
+ pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, 0, 1, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ for (j = 0; j < nthreads; ++j)
+ rvec_Add( workspace->f[i], workspace->forceReduction[system->N*j+i] );
+ }
+
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < totalReductionSize; i++) {
+ workspace->forceReduction[i][0] = 0;
+ workspace->forceReduction[i][1] = 0;
+ workspace->forceReduction[i][2] = 0;
+ workspace->CdDeltaReduction[i] = 0;
+ }
+ } // parallel region
+
+ if (control->virial)
+ for (int i=0; i < nthreads; ++i) {
+ rvec_Add(data->my_ext_press, workspace->my_ext_pressReduction[i]);
+ workspace->my_ext_pressReduction[i][0] = 0;
+ workspace->my_ext_pressReduction[i][1] = 0;
+ workspace->my_ext_pressReduction[i][2] = 0;
+ }
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTETFINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Validate_ListsOMP( reax_system *system, storage *workspace, reax_list **lists,
+ int step, int n, int N, int numH, MPI_Comm comm )
+{
+ int i, comp, Hindex;
+ reax_list *bonds, *hbonds;
+ reallocate_data *realloc = &(workspace->realloc);
+ double saferzone = system->saferzone;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) private(i, comp, Hindex)
+#endif
+ {
+
+ /* bond list */
+ if( N > 0 ) {
+ bonds = *lists + BONDS;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for( i = 0; i < N; ++i ) {
+ system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS);
+
+ if( i < N-1 )
+ comp = Start_Index(i+1, bonds);
+ else comp = bonds->num_intrs;
+
+ if( End_Index(i, bonds) > comp ) {
+ fprintf( stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n",
+ step, i, End_Index(i,bonds), comp );
+ MPI_Abort( comm, INSUFFICIENT_MEMORY );
+ }
+ }
+ }
+
+
+ /* hbonds list */
+ if( numH > 0 ) {
+ hbonds = *lists + HBONDS;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for( i = 0; i < n; ++i ) {
+ Hindex = system->my_atoms[i].Hindex;
+ if( Hindex > -1 ) {
+ system->my_atoms[i].num_hbonds =
+ (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS ));
+
+ if( Hindex < numH-1 )
+ comp = Start_Index(Hindex+1, hbonds);
+ else comp = hbonds->num_intrs;
+
+ if( End_Index(Hindex, hbonds) > comp ) {
+ fprintf(stderr,"step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n",
+ step, Hindex, End_Index(Hindex,hbonds), comp );
+ MPI_Abort( comm, INSUFFICIENT_MEMORY );
+ }
+ }
+ }
+ }
+
+ } // omp parallel
+}
+
+
+void Init_Forces_noQEq_OMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control,
+ MPI_Comm comm ) {
+#ifdef OMP_TIMING
+ double startTimeBase, endTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ int i, j, pi, pj;
+ int start_i, end_i, start_j, end_j;
+ int type_i, type_j;
+ int ihb, jhb, ihb_top, jhb_top;
+ int local, flag;
+ double r_ij, cutoff;
+ single_body_parameters *sbp_i, *sbp_j;
+ two_body_parameters *twbp;
+ far_neighbor_data *nbr_pj;
+ reax_atom *atom_i, *atom_j;
+ bond_data *ibond, *jbond;
+ reax_list *far_nbrs = *lists + FAR_NBRS;
+ reax_list *bonds = *lists + BONDS;
+ reax_list *hbonds = *lists + HBONDS;
+ int num_bonds = 0;
+ int num_hbonds = 0;
+ int btop_i = 0;
+ int btop_j = 0;
+ int renbr = (data->step-data->prev_steps) % control->reneighbor == 0;
+
+ // We will use CdDeltaReduction as a temporary (double) buffer to accumulate total_bond_order
+ // This is safe because CdDeltaReduction is currently zeroed and its accumulation doesn't start until BondsOMP()
+ double * tmp_bond_order = workspace->CdDeltaReduction;
+
+ // We do the same with forceReduction as a temporary (rvec) buffer to accumulate dDeltap_self
+ // This is safe because forceReduction is currently zeroed and its accumulation does start until Hydrogen_BondsOMP()
+ rvec * tmp_ddelta = workspace->forceReduction;
+
+ /* uncorrected bond orders */
+ cutoff = control->bond_cut;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) \
+ private(i, atom_i, type_i, pi, start_i, end_i, sbp_i, btop_i, ibond, ihb, ihb_top, \
+ j, atom_j, type_j, pj, start_j, end_j, sbp_j, nbr_pj, jbond, jhb, twbp)
+#endif
+ {
+
+ int nthreads = control->nthreads;
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ long reductionOffset = system->N * tid;
+ long totalReductionSize = system->N * nthreads;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) reduction(+ : num_bonds)
+#endif
+ for (i = 0; i < system->N; ++i) {
+ atom_i = &(system->my_atoms[i]);
+ type_i = atom_i->type;
+ sbp_i = &(system->reax_param.sbp[type_i]);
+
+ start_i = Start_Index(i, far_nbrs);
+ end_i = End_Index(i, far_nbrs);
+
+ for( pj = start_i; pj < end_i; ++pj ) {
+ nbr_pj = &( far_nbrs->select.far_nbr_list[pj] );
+ if (nbr_pj->d <= cutoff) {
+ j = nbr_pj->nbr;
+ atom_j = &(system->my_atoms[j]);
+ type_j = atom_j->type;
+ sbp_j = &(system->reax_param.sbp[type_j]);
+ twbp = &(system->reax_param.tbp[type_i][type_j]);
+
+// #pragma omp critical
+// {
+// btop_i = End_Index(i, bonds);
+// if( BOp(workspace, bonds, control->bo_cut, i, btop_i, nbr_pj, sbp_i, sbp_j, twbp) ) {
+// num_bonds++;
+// btop_i++;
+// Set_End_Index(i, btop_i, bonds);
+// }
+
+// }
+
+ // Trying to minimize time spent in critical section by moving initial part of BOp()
+ // outside of critical section.
+
+ // Start top portion of BOp()
+ int jj = nbr_pj->nbr;
+ double C12, C34, C56;
+ double BO, BO_s, BO_pi, BO_pi2;
+ double bo_cut = control->bo_cut;
+
+ if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0 ) {
+ C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 );
+ BO_s = (1.0 + bo_cut) * exp( C12 );
+ }
+ else BO_s = C12 = 0.0;
+
+ if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0 ) {
+ C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 );
+ BO_pi = exp( C34 );
+ }
+ else BO_pi = C34 = 0.0;
+
+ if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0 ) {
+ C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 );
+ BO_pi2= exp( C56 );
+ }
+ else BO_pi2 = C56 = 0.0;
+
+ /* Initially BO values are the uncorrected ones, page 1 */
+ BO = BO_s + BO_pi + BO_pi2;
+ // End top portion of BOp()
+
+ if(BO >= bo_cut) {
+ int btop_j;
+
+ // Update indices in critical section
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+ {
+ btop_i = End_Index( i, bonds );
+ btop_j = End_Index( j, bonds );
+ Set_End_Index( j, btop_j+1, bonds );
+ Set_End_Index( i, btop_i+1, bonds );
+ } // omp critical
+
+ // Finish remaining BOp() work
+ BOp_OMP(workspace, bonds, bo_cut,
+ i , btop_i, nbr_pj, sbp_i, sbp_j, twbp, btop_j,
+ C12, C34, C56, BO, BO_s, BO_pi, BO_pi2);
+
+ bond_data * ibond = &(bonds->select.bond_list[btop_i]);
+ bond_order_data * bo_ij = &(ibond->bo_data);
+
+ bond_data * jbond = &(bonds->select.bond_list[btop_j]);
+ bond_order_data * bo_ji = &(jbond->bo_data);
+
+ workspace->total_bond_order[i] += bo_ij->BO;
+ tmp_bond_order[reductionOffset + j] += bo_ji->BO;
+
+ rvec_Add(workspace->dDeltap_self[i], bo_ij->dBOp);
+ rvec_Add(tmp_ddelta[reductionOffset + j], bo_ji->dBOp);
+
+ btop_i++;
+ num_bonds++;
+ } // if(BO>=bo_cut)
+
+ } // if(cutoff)
+
+ } // for(pj)
+ } // for(i)
+
+ // Need to wait for all indices and tmp arrays accumulated.
+#if defined(_OPENMP)
+#pragma omp barrier
+#endif
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for(i=0; i<system->N; i++)
+ for(int t=0; t<nthreads; t++) {
+ const int indx = t*system->N + i;
+ workspace->dDeltap_self[i][0] += tmp_ddelta[indx][0];
+ workspace->dDeltap_self[i][1] += tmp_ddelta[indx][1];
+ workspace->dDeltap_self[i][2] += tmp_ddelta[indx][2];
+ workspace->total_bond_order[i] += tmp_bond_order[indx];
+ }
+
+ /* hydrogen bond list */
+ if (control->hbond_cut > 0) {
+ cutoff = control->hbond_cut;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50) reduction(+ : num_hbonds)
+#endif
+ for (i = 0; i < system->n; ++i) {
+ atom_i = &(system->my_atoms[i]);
+ type_i = atom_i->type;
+ sbp_i = &(system->reax_param.sbp[type_i]);
+ ihb = sbp_i->p_hbond;
+
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+ {
+
+ if (ihb == 1 || ihb == 2) {
+ start_i = Start_Index(i, far_nbrs);
+ end_i = End_Index(i, far_nbrs);
+
+ for (pj = start_i; pj < end_i; ++pj) {
+ nbr_pj = &( far_nbrs->select.far_nbr_list[pj] );
+ j = nbr_pj->nbr;
+ atom_j = &(system->my_atoms[j]);
+ type_j = atom_j->type;
+ if(type_j < 0) continue;
+ sbp_j = &(system->reax_param.sbp[type_j]);
+ jhb = sbp_j->p_hbond;
+
+ if (nbr_pj->d <= control->hbond_cut) {
+ int iflag = 0;
+ int jflag = 0;
+
+ if(ihb==1 && jhb==2) iflag = 1;
+ else if(j<system->n && ihb == 2 && jhb == 1) jflag = 1;
+
+ if(iflag || jflag) {
+ if(iflag) {
+ ihb_top = End_Index(atom_i->Hindex, hbonds);
+ Set_End_Index(atom_i->Hindex, ihb_top+1, hbonds);
+ } else if(jflag) {
+ jhb_top = End_Index(atom_j->Hindex, hbonds);
+ Set_End_Index(atom_j->Hindex, jhb_top+1, hbonds);
+ }
+
+ if(iflag) {
+ hbonds->select.hbond_list[ihb_top].nbr = j;
+ hbonds->select.hbond_list[ihb_top].scl = 1;
+ hbonds->select.hbond_list[ihb_top].ptr = nbr_pj;
+ } else if(jflag) {
+ hbonds->select.hbond_list[jhb_top].nbr = i;
+ hbonds->select.hbond_list[jhb_top].scl = -1;
+ hbonds->select.hbond_list[jhb_top].ptr = nbr_pj;
+ }
+
+ num_hbonds++;
+ } // if(iflag || jflag)
+
+ }
+ }
+ }
+
+ } // omp critical
+ }
+
+ } // if(control->hbond > 0)
+
+ // Zero buffers for others to use as intended.
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for(i=0; i<totalReductionSize; i++) {
+ tmp_ddelta[i][0] = 0.0;
+ tmp_ddelta[i][1] = 0.0;
+ tmp_ddelta[i][2] = 0.0;
+ tmp_bond_order[i] = 0.0;
+ }
+
+ } // omp
+
+ workspace->realloc.num_bonds = num_bonds;
+ workspace->realloc.num_hbonds = num_hbonds;
+
+ Validate_ListsOMP( system, workspace, lists, data->step,
+ system->n, system->N, system->numH, comm );
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEIFINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Compute_ForcesOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control,
+ mpi_datatypes *mpi_data )
+{
+ int qeq_flag;
+ MPI_Comm comm = mpi_data->world;
+
+ // Init Forces
+#if defined(LOG_PERFORMANCE)
+ double t_start = 0;
+ if( system->my_rank == MASTER_NODE )
+ t_start = Get_Time( );
+#endif
+
+ Init_Forces_noQEq_OMP( system, control, data, workspace,
+ lists, out_control, comm );
+
+#if defined(LOG_PERFORMANCE)
+ //MPI_Barrier( comm );
+ if( system->my_rank == MASTER_NODE )
+ Update_Timing_Info( &t_start, &(data->timing.init_forces) );
+#endif
+
+ // Bonded Interactions
+ Compute_Bonded_ForcesOMP( system, control, data, workspace,
+ lists, out_control, mpi_data->world );
+
+#if defined(LOG_PERFORMANCE)
+ if( system->my_rank == MASTER_NODE )
+ Update_Timing_Info( &t_start, &(data->timing.bonded) );
+#endif
+
+ // Nonbonded Interactions
+ Compute_NonBonded_ForcesOMP( system, control, data, workspace,
+ lists, out_control, mpi_data->world );
+
+#if defined(LOG_PERFORMANCE)
+ if( system->my_rank == MASTER_NODE )
+ Update_Timing_Info( &t_start, &(data->timing.nonb) );
+#endif
+
+ // Total Force
+ Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data );
+
+#if defined(LOG_PERFORMANCE)
+ if( system->my_rank == MASTER_NODE )
+ Update_Timing_Info( &t_start, &(data->timing.bonded) );
+#endif
+}
diff --git a/src/USER-OMP/reaxc_forces_omp.h b/src/USER-OMP/reaxc_forces_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..f4941fc7fa5b6e79fe958c68814d68ab8b643f2d
--- /dev/null
+++ b/src/USER-OMP/reaxc_forces_omp.h
@@ -0,0 +1,36 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __FORCES_OMP_H_
+#define __FORCES_OMP_H_
+
+#include "reaxc_types.h"
+#include "reaxc_defs.h"
+
+void Init_Force_FunctionsOMP( control_params* );
+void Compute_ForcesOMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls*, mpi_datatypes* );
+#endif
diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..c446151150cafef4e5831666293bf964f2c5c468
--- /dev/null
+++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp
@@ -0,0 +1,252 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+
+#include "reaxc_hydrogen_bonds_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_valence_angles.h" // To access Calculate_Theta()
+#include "reaxc_valence_angles_omp.h" // To access Calculate_dCos_ThetaOMP()
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void Hydrogen_BondsOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control )
+{
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ const int nthreads = control->nthreads;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) //default(none)
+#endif
+ {
+ int i, j, k, pi, pk;
+ int type_i, type_j, type_k;
+ int start_j, end_j, hb_start_j, hb_end_j;
+ int hblist[MAX_BONDS];
+ int itr, top;
+ int num_hb_intrs = 0;
+ ivec rel_jk;
+ double r_jk, theta, cos_theta, sin_xhz4, cos_xhz1, sin_theta2;
+ double e_hb, e_hb_thr = 0.0, exp_hb2, exp_hb3, CEhb1, CEhb2, CEhb3;
+ rvec dcos_theta_di, dcos_theta_dj, dcos_theta_dk;
+ rvec dvec_jk, force, ext_press;
+ hbond_parameters *hbp;
+ bond_order_data *bo_ij;
+ bond_data *pbond_ij;
+ far_neighbor_data *nbr_jk;
+ reax_list *bonds, *hbonds;
+ bond_data *bond_list;
+ hbond_data *hbond_list;
+
+ // tally variables
+ double fi_tmp[3], fk_tmp[3], delij[3], delkj[3];
+
+ bonds = (*lists) + BONDS;
+ bond_list = bonds->select.bond_list;
+ hbonds = (*lists) + HBONDS;
+ hbond_list = hbonds->select.hbond_list;
+
+ int natoms = system->n;
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ const int idelta = 1 + natoms/nthreads;
+ int ifrom = tid*idelta;
+ int ito = ((ifrom + idelta) > natoms) ? natoms : ifrom + idelta;
+
+ long reductionOffset = (system->N * tid);
+
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either,
+ natoms, system->pair_ptr->eatom,
+ system->pair_ptr->vatom, thr);
+
+ /* loops below discover the Hydrogen bonds between i-j-k triplets.
+ here j is H atom and there has to be some bond between i and j.
+ Hydrogen bond is between j and k.
+ so in this function i->X, j->H, k->Z when we map
+ variables onto the ones in the handout.*/
+ // for( j = 0; j < system->n; ++j )
+ for( j = ifrom; j < ito; ++j ) {
+ /* j has to be of type H */
+ if( system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1 ) {
+ /*set j's variables */
+ type_j = system->my_atoms[j].type;
+ start_j = Start_Index(j, bonds);
+ end_j = End_Index(j, bonds);
+ hb_start_j = Start_Index( system->my_atoms[j].Hindex, hbonds );
+ hb_end_j = End_Index( system->my_atoms[j].Hindex, hbonds );
+ if(type_j < 0) continue;
+
+ top = 0;
+ for( pi = start_j; pi < end_j; ++pi ) {
+ pbond_ij = &( bond_list[pi] );
+ i = pbond_ij->nbr;
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ bo_ij = &(pbond_ij->bo_data);
+
+ if( system->reax_param.sbp[type_i].p_hbond == 2 &&
+ bo_ij->BO >= HB_THRESHOLD )
+ hblist[top++] = pi;
+ }
+
+ for( pk = hb_start_j; pk < hb_end_j; ++pk ) {
+ /* set k's varibles */
+ k = hbond_list[pk].nbr;
+ type_k = system->my_atoms[k].type;
+ if(type_k < 0) continue;
+ nbr_jk = hbond_list[pk].ptr;
+ r_jk = nbr_jk->d;
+ rvec_Scale( dvec_jk, hbond_list[pk].scl, nbr_jk->dvec );
+
+ for( itr = 0; itr < top; ++itr ) {
+ pi = hblist[itr];
+ pbond_ij = &( bonds->select.bond_list[pi] );
+ i = pbond_ij->nbr;
+
+ if( system->my_atoms[i].orig_id != system->my_atoms[k].orig_id ) {
+ bo_ij = &(pbond_ij->bo_data);
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ hbp = &(system->reax_param.hbp[ type_i ][ type_j ][ type_k ]);
+ ++num_hb_intrs;
+
+ Calculate_Theta( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk,
+ &theta, &cos_theta );
+ /* the derivative of cos(theta) */
+ Calculate_dCos_ThetaOMP( pbond_ij->dvec, pbond_ij->d, dvec_jk, r_jk,
+ &dcos_theta_di, &dcos_theta_dj,
+ &dcos_theta_dk );
+
+ /* hydrogen bond energy*/
+ sin_theta2 = sin( theta/2.0 );
+ sin_xhz4 = SQR(sin_theta2);
+ sin_xhz4 *= sin_xhz4;
+ cos_xhz1 = ( 1.0 - cos_theta );
+ exp_hb2 = exp( -hbp->p_hb2 * bo_ij->BO );
+ exp_hb3 = exp( -hbp->p_hb3 * ( hbp->r0_hb / r_jk +
+ r_jk / hbp->r0_hb - 2.0 ) );
+
+ e_hb_thr += e_hb = hbp->p_hb1 * (1.0 - exp_hb2) * exp_hb3 * sin_xhz4;
+
+ CEhb1 = hbp->p_hb1 * hbp->p_hb2 * exp_hb2 * exp_hb3 * sin_xhz4;
+ CEhb2 = -hbp->p_hb1/2.0 * (1.0 - exp_hb2) * exp_hb3 * cos_xhz1;
+ CEhb3 = -hbp->p_hb3 *
+ (-hbp->r0_hb / SQR(r_jk) + 1.0 / hbp->r0_hb) * e_hb;
+
+ /* hydrogen bond forces */
+ bo_ij->Cdbo += CEhb1; // dbo term
+
+ if( control->virial == 0 ) {
+ // dcos terms
+ rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], +CEhb2, dcos_theta_di );
+ rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj );
+ rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb2, dcos_theta_dk );
+ // dr terms
+ rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], -CEhb3/r_jk, dvec_jk );
+ rvec_ScaledAdd(workspace->forceReduction[reductionOffset+k], +CEhb3/r_jk, dvec_jk );
+ }
+ else {
+ /* for pressure coupling, terms that are not related to bond order
+ derivatives are added directly into pressure vector/tensor */
+ rvec_Scale( force, +CEhb2, dcos_theta_di ); // dcos terms
+ rvec_Add(workspace->forceReduction[reductionOffset+i], force );
+ rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+ rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press );
+
+ rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj );
+
+ ivec_Scale( rel_jk, hbond_list[pk].scl, nbr_jk->rel_box );
+ rvec_Scale( force, +CEhb2, dcos_theta_dk );
+ rvec_Add(workspace->forceReduction[reductionOffset+k], force );
+ rvec_iMultiply( ext_press, rel_jk, force );
+ rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press );
+ // dr terms
+ rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j],-CEhb3/r_jk, dvec_jk );
+
+ rvec_Scale( force, CEhb3/r_jk, dvec_jk );
+ rvec_Add(workspace->forceReduction[reductionOffset+k], force );
+ rvec_iMultiply( ext_press, rel_jk, force );
+ rvec_ScaledAdd( workspace->my_ext_pressReduction[tid],1.0, ext_press );
+ }
+
+ /* tally into per-atom virials */
+ if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+ rvec_ScaledSum( delij, 1., system->my_atoms[j].x,
+ -1., system->my_atoms[i].x );
+ rvec_ScaledSum( delkj, 1., system->my_atoms[j].x,
+ -1., system->my_atoms[k].x );
+
+ rvec_Scale(fi_tmp, CEhb2, dcos_theta_di);
+ rvec_Scale(fk_tmp, CEhb2, dcos_theta_dk);
+ rvec_ScaledAdd(fk_tmp, CEhb3/r_jk, dvec_jk);
+
+ pair_reax_ptr->ev_tally3_thr_proxy(system->pair_ptr,i,j,k,e_hb,0.0,fi_tmp,fk_tmp,delij,delkj,thr);
+ }
+ }
+ }
+ }
+
+ }
+ }
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+ {
+ data->my_en.e_hb += e_hb_thr;
+ }
+
+ pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either, thr);
+}
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEHBONDSINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.h b/src/USER-OMP/reaxc_hydrogen_bonds_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..b4a2d78dbb22fe49317a73e5594d2531d28c3837
--- /dev/null
+++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.h
@@ -0,0 +1,35 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __HBONDS_OMP_H_
+#define __HBONDS_OMP_H_
+
+#include "reaxc_types.h"
+
+void Hydrogen_BondsOMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls* );
+
+#endif
diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6cce08a041d19f95132644ff87612b1715838342
--- /dev/null
+++ b/src/USER-OMP/reaxc_init_md_omp.cpp
@@ -0,0 +1,186 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "reaxc_init_md_omp.h"
+#include "reaxc_allocate.h"
+#include "reaxc_forces.h"
+#include "reaxc_forces_omp.h"
+#include "reaxc_io_tools.h"
+#include "reaxc_list.h"
+#include "reaxc_lookup.h"
+#include "reaxc_reset_tools.h"
+#include "reaxc_system_props.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_vector.h"
+
+// Functions definedd in reaxc_init_md.cpp
+extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*);
+extern int Init_System(reax_system*, control_params*, char*);
+extern int Init_Simulation_Data(reax_system*, control_params*, simulation_data*, char*);
+extern int Init_Workspace(reax_system*, control_params*, storage*, MPI_Comm, char*);
+
+/* ---------------------------------------------------------------------- */
+
+int Init_ListsOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace, reax_list **lists,
+ mpi_datatypes *mpi_data, char *msg )
+{
+ int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop;
+ int *hb_top, *bond_top;
+ MPI_Comm comm;
+
+ int mincap = system->mincap;
+ double safezone = system->safezone;
+ double saferzone = system->saferzone;
+
+ comm = mpi_data->world;
+ bond_top = (int*) calloc( system->total_cap, sizeof(int) );
+ hb_top = (int*) calloc( system->local_cap, sizeof(int) );
+ Estimate_Storages( system, control, lists,
+ &Htop, hb_top, bond_top, &num_3body, comm );
+
+ if( control->hbond_cut > 0 ) {
+ /* init H indexes */
+ total_hbonds = 0;
+ for( i = 0; i < system->n; ++i ) {
+ system->my_atoms[i].num_hbonds = hb_top[i];
+ total_hbonds += hb_top[i];
+ }
+ total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS ));
+
+ if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
+ *lists+HBONDS, comm ) ) {
+ fprintf( stderr, "not enough space for hbonds list. terminating!\n" );
+ MPI_Abort( comm, INSUFFICIENT_MEMORY );
+ }
+ }
+
+ total_bonds = 0;
+ for( i = 0; i < system->N; ++i ) {
+ system->my_atoms[i].num_bonds = bond_top[i];
+ total_bonds += bond_top[i];
+ }
+ bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
+
+ if( !Make_List( system->total_cap, bond_cap, TYP_BOND,
+ *lists+BONDS, comm ) ) {
+ fprintf( stderr, "not enough space for bonds list. terminating!\n" );
+ MPI_Abort( comm, INSUFFICIENT_MEMORY );
+ }
+
+ int nthreads = control->nthreads;
+ reax_list *bonds = (*lists)+BONDS;
+
+ for (i = 0; i < bonds->num_intrs; ++i)
+ bonds->select.bond_list[i].bo_data.CdboReduction =
+ (double*) smalloc(sizeof(double)*nthreads, "CdboReduction", comm);
+
+ /* 3bodies list */
+ cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES ));
+ if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY,
+ *lists+THREE_BODIES, comm ) ){
+
+ fprintf( stderr, "Problem in initializing angles list. Terminating!\n" );
+ MPI_Abort( comm, INSUFFICIENT_MEMORY );
+ }
+
+ free( hb_top );
+ free( bond_top );
+
+ return SUCCESS;
+}
+
+/* ---------------------------------------------------------------------- */
+
+// The only difference with the MPI-only function is calls to Init_ListsOMP and Init_Force_FunctionsOMP().
+void InitializeOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control,
+ mpi_datatypes *mpi_data, MPI_Comm comm )
+{
+ char msg[MAX_STR];
+
+
+ if( Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE ) {
+ fprintf( stderr, "p%d: init_mpi_datatypes: could not create datatypes\n",
+ system->my_rank );
+ fprintf( stderr, "p%d: mpi_data couldn't be initialized! terminating.\n",
+ system->my_rank );
+ MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+ }
+
+ if( Init_System(system, control, msg) == FAILURE ){
+ fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+ fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
+ system->my_rank );
+ MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+ }
+
+ if( Init_Simulation_Data( system, control, data, msg ) == FAILURE ) {
+ fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+ fprintf( stderr, "p%d: sim_data couldn't be initialized! terminating.\n",
+ system->my_rank );
+ MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+ }
+
+ if( Init_Workspace( system, control, workspace, mpi_data->world, msg ) ==
+ FAILURE ) {
+ fprintf( stderr, "p%d:init_workspace: not enough memory\n",
+ system->my_rank );
+ fprintf( stderr, "p%d:workspace couldn't be initialized! terminating.\n",
+ system->my_rank );
+ MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+ }
+
+ if( Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
+ FAILURE ) {
+ fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+ fprintf( stderr, "p%d: system could not be initialized! terminating.\n",
+ system->my_rank );
+ MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+ }
+
+ if( Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
+ fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+ fprintf( stderr, "p%d: could not open output files! terminating...\n",
+ system->my_rank );
+ MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+ }
+
+ if( control->tabulate ) {
+ if( Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE ) {
+ fprintf( stderr, "p%d: %s\n", system->my_rank, msg );
+ fprintf( stderr, "p%d: couldn't create lookup table! terminating.\n",
+ system->my_rank );
+ MPI_Abort( mpi_data->world, CANNOT_INITIALIZE );
+ }
+ }
+
+
+ Init_Force_FunctionsOMP( control );
+}
+
diff --git a/src/USER-OMP/reaxc_init_md_omp.h b/src/USER-OMP/reaxc_init_md_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..bb4e9c7061bb7b2dd048656408c54180c04dc341
--- /dev/null
+++ b/src/USER-OMP/reaxc_init_md_omp.h
@@ -0,0 +1,34 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __INIT_MD_OMP_H_
+#define __INIT_MD_OMP_H_
+
+#include "reaxc_types.h"
+
+void InitializeOMP( reax_system*, control_params*, simulation_data*, storage*,
+ reax_list**, output_controls*, mpi_datatypes*, MPI_Comm );
+#endif
diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..acbe4ec268e74f7af165c082ad4c4299cccad96f
--- /dev/null
+++ b/src/USER-OMP/reaxc_multi_body_omp.cpp
@@ -0,0 +1,297 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_multi_body_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void Atom_EnergyOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace, reax_list **lists,
+ output_controls *out_control )
+{
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ /* Initialize parameters */
+ double p_lp1 = system->reax_param.gp.l[15];
+ double p_lp3 = system->reax_param.gp.l[5];
+ double p_ovun3 = system->reax_param.gp.l[32];
+ double p_ovun4 = system->reax_param.gp.l[31];
+ double p_ovun6 = system->reax_param.gp.l[6];
+ double p_ovun7 = system->reax_param.gp.l[8];
+ double p_ovun8 = system->reax_param.gp.l[9];
+
+ int natoms = system->n;
+ int nthreads = control->nthreads;
+ reax_list *bonds = (*lists) + BONDS;
+
+ double total_Elp = 0.0;
+ double total_Eun = 0.0;
+ double total_Eov = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+:total_Elp, total_Eun, total_Eov)
+#endif
+{
+ int i, j, pj, type_i, type_j;
+ double Delta_lpcorr, dfvl;
+ double e_lp, expvd2, inv_expvd2, dElp, CElp, DlpVi;
+ double e_lph, Di, vov3, deahu2dbo, deahu2dsbo;
+ double e_ov, CEover1, CEover2, CEover3, CEover4;
+ double exp_ovun1, exp_ovun2, sum_ovun1, sum_ovun2;
+ double exp_ovun2n, exp_ovun6, exp_ovun8;
+ double inv_exp_ovun1, inv_exp_ovun2, inv_exp_ovun2n, inv_exp_ovun8;
+ double e_un, CEunder1, CEunder2, CEunder3, CEunder4;
+ double eng_tmp, f_tmp;
+ double p_lp2, p_ovun2, p_ovun5;
+ int numbonds;
+
+ single_body_parameters *sbp_i, *sbp_j;
+ two_body_parameters *twbp;
+ bond_data *pbond;
+ bond_order_data *bo_ij;
+
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+
+ long reductionOffset = (system->N * tid);
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either, natoms,
+ system->pair_ptr->eatom, system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for ( i = 0; i < system->n; ++i) {
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ sbp_i = &(system->reax_param.sbp[ type_i ]);
+
+ /* lone-pair Energy */
+ p_lp2 = sbp_i->p_lp2;
+ expvd2 = exp( -75 * workspace->Delta_lp[i] );
+ inv_expvd2 = 1. / (1. + expvd2 );
+
+ numbonds = 0;
+ e_lp = 0.0;
+ for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj )
+ numbonds ++;
+
+ /* calculate the energy */
+ if(numbonds > 0)
+ total_Elp += e_lp =
+ p_lp2 * workspace->Delta_lp[i] * inv_expvd2;
+
+ dElp = p_lp2 * inv_expvd2 +
+ 75 * p_lp2 * workspace->Delta_lp[i] * expvd2 * SQR(inv_expvd2);
+ CElp = dElp * workspace->dDelta_lp[i];
+
+ if(numbonds > 0) workspace->CdDelta[i] += CElp; // lp - 1st term
+
+ /* tally into per-atom energy */
+ if( system->pair_ptr->evflag)
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1,
+ e_lp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+
+ /* correction for C2 */
+ if( p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C") )
+ for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj ) {
+ j = bonds->select.bond_list[pj].nbr;
+ type_j = system->my_atoms[j].type;
+ if(type_j < 0) continue;
+
+ if( !strcmp( system->reax_param.sbp[type_j].name, "C" ) ) {
+ twbp = &( system->reax_param.tbp[type_i][type_j]);
+ bo_ij = &( bonds->select.bond_list[pj].bo_data );
+ Di = workspace->Delta[i];
+ vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.);
+
+ if( vov3 > 3. ) {
+ total_Elp += e_lph = p_lp3 * SQR(vov3-3.0);
+
+ deahu2dbo = 2.*p_lp3*(vov3 - 3.);
+ deahu2dsbo = 2.*p_lp3*(vov3 - 3.)*(-1. - 0.16*pow(Di, 3.));
+
+ bo_ij->Cdbo += deahu2dbo;
+ workspace->CdDelta[i] += deahu2dsbo;
+
+ /* tally into per-atom energy */
+ if( system->pair_ptr->evflag)
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, system->n, 1,
+ e_lph, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+ }
+ }
+ }
+ }
+#if defined(_OPENMP)
+#pragma omp barrier
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < system->n; ++i) {
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ sbp_i = &(system->reax_param.sbp[ type_i ]);
+
+ /* over-coordination energy */
+ if( sbp_i->mass > 21.0 )
+ dfvl = 0.0;
+ else dfvl = 1.0; // only for 1st-row elements
+
+ p_ovun2 = sbp_i->p_ovun2;
+ sum_ovun1 = sum_ovun2 = 0;
+ for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) {
+ j = bonds->select.bond_list[pj].nbr;
+ type_j = system->my_atoms[j].type;
+ if(type_j < 0) continue;
+ bo_ij = &(bonds->select.bond_list[pj].bo_data);
+ twbp = &(system->reax_param.tbp[ type_i ][ type_j ]);
+
+ sum_ovun1 += twbp->p_ovun1 * twbp->De_s * bo_ij->BO;
+ sum_ovun2 += (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j])*
+ ( bo_ij->BO_pi + bo_ij->BO_pi2 );
+ }
+
+ exp_ovun1 = p_ovun3 * exp( p_ovun4 * sum_ovun2 );
+ inv_exp_ovun1 = 1.0 / (1 + exp_ovun1);
+ Delta_lpcorr = workspace->Delta[i] -
+ (dfvl * workspace->Delta_lp_temp[i]) * inv_exp_ovun1;
+
+ exp_ovun2 = exp( p_ovun2 * Delta_lpcorr );
+ inv_exp_ovun2 = 1.0 / (1.0 + exp_ovun2);
+
+ DlpVi = 1.0 / (Delta_lpcorr + sbp_i->valency + 1e-8);
+ CEover1 = Delta_lpcorr * DlpVi * inv_exp_ovun2;
+
+ total_Eov += e_ov = sum_ovun1 * CEover1;
+
+ CEover2 = sum_ovun1 * DlpVi * inv_exp_ovun2 *
+ (1.0 - Delta_lpcorr * ( DlpVi + p_ovun2 * exp_ovun2 * inv_exp_ovun2 ));
+
+ CEover3 = CEover2 * (1.0 - dfvl * workspace->dDelta_lp[i] * inv_exp_ovun1 );
+
+ CEover4 = CEover2 * (dfvl * workspace->Delta_lp_temp[i]) *
+ p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1);
+
+
+ /* under-coordination potential */
+ p_ovun2 = sbp_i->p_ovun2;
+ p_ovun5 = sbp_i->p_ovun5;
+
+ exp_ovun2n = 1.0 / exp_ovun2;
+ exp_ovun6 = exp( p_ovun6 * Delta_lpcorr );
+ exp_ovun8 = p_ovun7 * exp(p_ovun8 * sum_ovun2);
+ inv_exp_ovun2n = 1.0 / (1.0 + exp_ovun2n);
+ inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8);
+
+ numbonds = 0;
+ e_un = 0.0;
+ for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj )
+ numbonds ++;
+
+ if(numbonds > 0) total_Eun += e_un =
+ -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8;
+
+ CEunder1 = inv_exp_ovun2n *
+ ( p_ovun5 * p_ovun6 * exp_ovun6 * inv_exp_ovun8 +
+ p_ovun2 * e_un * exp_ovun2n );
+ CEunder2 = -e_un * p_ovun8 * exp_ovun8 * inv_exp_ovun8;
+ CEunder3 = CEunder1 * (1.0 - dfvl*workspace->dDelta_lp[i]*inv_exp_ovun1);
+ CEunder4 = CEunder1 * (dfvl*workspace->Delta_lp_temp[i]) *
+ p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1) + CEunder2;
+
+ /* tally into per-atom energy */
+ if (system->pair_ptr->evflag) {
+ eng_tmp = e_ov;
+ if(numbonds > 0) eng_tmp+= e_un;
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1,
+ eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+ }
+
+ /* forces */
+ workspace->CdDelta[i] += CEover3; // OvCoor - 2nd term
+ if(numbonds > 0) workspace->CdDelta[i] += CEunder3; // UnCoor - 1st term
+
+ for (pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj) {
+ pbond = &(bonds->select.bond_list[pj]);
+ j = pbond->nbr;
+ bo_ij = &(pbond->bo_data);
+ twbp = &(system->reax_param.tbp[ system->my_atoms[i].type ]
+ [system->my_atoms[pbond->nbr].type]);
+
+ bo_ij->Cdbo += CEover1 * twbp->p_ovun1 * twbp->De_s; // OvCoor-1st
+ workspace->CdDeltaReduction[reductionOffset+j] +=
+ CEover4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // OvCoor-3a
+
+ bo_ij->Cdbopi += CEover4 *
+ (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b
+ bo_ij->Cdbopi2 += CEover4 *
+ (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // OvCoor-3b
+
+ workspace->CdDeltaReduction[reductionOffset+j] +=
+ CEunder4 * (1.0 - dfvl*workspace->dDelta_lp[j]) * (bo_ij->BO_pi + bo_ij->BO_pi2); // UnCoor - 2a
+
+ bo_ij->Cdbopi += CEunder4 *
+ (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b
+ bo_ij->Cdbopi2 += CEunder4 *
+ (workspace->Delta[j] - dfvl*workspace->Delta_lp_temp[j]); // UnCoor-2b
+ }
+ }
+
+ pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either, thr);
+
+ }
+
+ data->my_en.e_lp += total_Elp;
+ data->my_en.e_ov += total_Eov;
+ data->my_en.e_un += total_Eun;
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEATOMENERGYINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff --git a/src/USER-OMP/reaxc_multi_body_omp.h b/src/USER-OMP/reaxc_multi_body_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..b0746569cafffcc22f4bedb847f0779b3bd494ff
--- /dev/null
+++ b/src/USER-OMP/reaxc_multi_body_omp.h
@@ -0,0 +1,35 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __MULTI_BODY_OMP_H_
+#define __MULTI_BODY_OMP_H_
+
+#include "reaxc_types.h"
+
+void Atom_EnergyOMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls* );
+
+#endif
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..38a6d9e860178602cc4da1cc94d6f3d43663b2b1
--- /dev/null
+++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp
@@ -0,0 +1,400 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_types.h"
+
+#include "reaxc_nonbonded.h"
+#include "reaxc_nonbonded_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control ) {
+
+ int natoms = system->n;
+ int nthreads = control->nthreads;
+ long totalReductionSize = system->N * nthreads;
+ reax_list *far_nbrs = (*lists) + FAR_NBRS;
+ double p_vdW1 = system->reax_param.gp.l[28];
+ double p_vdW1i = 1.0 / p_vdW1;
+ double total_EvdW = 0.;
+ double total_Eele = 0.;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+: total_EvdW, total_Eele)
+#endif
+ {
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ int i, j, pj;
+ int start_i, end_i, orig_i, orig_j, flag;
+ double powr_vdW1, powgi_vdW1;
+ double tmp, r_ij, fn13, exp1, exp2;
+ double Tap, dTap, dfn13, CEvd, CEclmb, de_core;
+ double dr3gamij_1, dr3gamij_3;
+ double e_ele, e_ele_thr, e_vdW, e_vdW_thr, e_core, SMALL = 0.0001;
+ double e_lg, de_lg, r_ij5, r_ij6, re6;
+ rvec temp, ext_press;
+ two_body_parameters *twbp;
+ far_neighbor_data *nbr_pj;
+
+ // Tallying variables:
+ double pe_vdw, f_tmp, delij[3];
+
+ long reductionOffset = (system->N * tid);
+
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either,
+ natoms, system->pair_ptr->eatom,
+ system->pair_ptr->vatom, thr);
+ e_core = 0;
+ e_vdW = 0;
+ e_vdW_thr = 0;
+ e_lg = 0;
+ de_lg = 0.0;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for( i = 0; i < natoms; ++i ) {
+ if(system->my_atoms[i].type < 0) continue;
+ start_i = Start_Index(i, far_nbrs);
+ end_i = End_Index(i, far_nbrs);
+ orig_i = system->my_atoms[i].orig_id;
+
+ for( pj = start_i; pj < end_i; ++pj ) {
+ nbr_pj = &(far_nbrs->select.far_nbr_list[pj]);
+ j = nbr_pj->nbr;
+ orig_j = system->my_atoms[j].orig_id;
+
+ flag = 0;
+ if(nbr_pj->d <= control->nonb_cut) {
+ if(j < natoms) flag = 1;
+ else if (orig_i < orig_j) flag = 1;
+ else if (orig_i == orig_j) {
+ if (nbr_pj->dvec[2] > SMALL) flag = 1;
+ else if (fabs(nbr_pj->dvec[2]) < SMALL) {
+ if (nbr_pj->dvec[1] > SMALL) flag = 1;
+ else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL)
+ flag = 1;
+ }
+ }
+ }
+
+ if (flag) {
+
+ r_ij = nbr_pj->d;
+ twbp = &(system->reax_param.tbp[ system->my_atoms[i].type ]
+ [ system->my_atoms[j].type ]);
+
+ /* Calculate Taper and its derivative */
+ // Tap = nbr_pj->Tap; -- precomputed during compte_H
+ Tap = workspace->Tap[7] * r_ij + workspace->Tap[6];
+ Tap = Tap * r_ij + workspace->Tap[5];
+ Tap = Tap * r_ij + workspace->Tap[4];
+ Tap = Tap * r_ij + workspace->Tap[3];
+ Tap = Tap * r_ij + workspace->Tap[2];
+ Tap = Tap * r_ij + workspace->Tap[1];
+ Tap = Tap * r_ij + workspace->Tap[0];
+
+ dTap = 7*workspace->Tap[7] * r_ij + 6*workspace->Tap[6];
+ dTap = dTap * r_ij + 5*workspace->Tap[5];
+ dTap = dTap * r_ij + 4*workspace->Tap[4];
+ dTap = dTap * r_ij + 3*workspace->Tap[3];
+ dTap = dTap * r_ij + 2*workspace->Tap[2];
+ dTap += workspace->Tap[1]/r_ij;
+
+ /*vdWaals Calculations*/
+ if(system->reax_param.gp.vdw_type==1 || system->reax_param.gp.vdw_type==3)
+ { // shielding
+ powr_vdW1 = pow(r_ij, p_vdW1);
+ powgi_vdW1 = pow( 1.0 / twbp->gamma_w, p_vdW1);
+
+ fn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i );
+ exp1 = exp( twbp->alpha * (1.0 - fn13 / twbp->r_vdW) );
+ exp2 = exp( 0.5 * twbp->alpha * (1.0 - fn13 / twbp->r_vdW) );
+
+ e_vdW = twbp->D * (exp1 - 2.0 * exp2);
+ total_EvdW += Tap * e_vdW;
+
+ dfn13 = pow( powr_vdW1 + powgi_vdW1, p_vdW1i - 1.0) *
+ pow(r_ij, p_vdW1 - 2.0);
+
+ CEvd = dTap * e_vdW -
+ Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13;
+ }
+ else{ // no shielding
+ exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
+ exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) );
+
+ e_vdW = twbp->D * (exp1 - 2.0 * exp2);
+ total_EvdW += Tap * e_vdW;
+
+ CEvd = dTap * e_vdW -
+ Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij;
+ }
+
+ if(system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3)
+ { // innner wall
+ e_core = twbp->ecore * exp(twbp->acore * (1.0-(r_ij/twbp->rcore)));
+ total_EvdW += Tap * e_core;
+
+ de_core = -(twbp->acore/twbp->rcore) * e_core;
+ CEvd += dTap * e_core + Tap * de_core / r_ij;
+
+ // lg correction, only if lgvdw is yes
+ if (control->lgflag) {
+ r_ij5 = pow( r_ij, 5.0 );
+ r_ij6 = pow( r_ij, 6.0 );
+ re6 = pow( twbp->lgre, 6.0 );
+
+ e_lg = -(twbp->lgcij/( r_ij6 + re6 ));
+ total_EvdW += Tap * e_lg;
+
+ de_lg = -6.0 * e_lg * r_ij5 / ( r_ij6 + re6 ) ;
+ CEvd += dTap * e_lg + Tap * de_lg / r_ij;
+ }
+
+ }
+
+ /*Coulomb Calculations*/
+ dr3gamij_1 = ( r_ij * r_ij * r_ij + twbp->gamma );
+ dr3gamij_3 = pow( dr3gamij_1 , 0.33333333333333 );
+
+ tmp = Tap / dr3gamij_3;
+ total_Eele += e_ele =
+ C_ele * system->my_atoms[i].q * system->my_atoms[j].q * tmp;
+
+ CEclmb = C_ele * system->my_atoms[i].q * system->my_atoms[j].q *
+ ( dTap - Tap * r_ij / dr3gamij_1 ) / dr3gamij_3;
+
+ /* tally into per-atom energy */
+ if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+ pe_vdw = Tap * (e_vdW + e_core + e_lg);
+ rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
+ -1., system->my_atoms[j].x );
+ f_tmp = -(CEvd + CEclmb);
+ pair_reax_ptr->ev_tally_thr_proxy( system->pair_ptr, i, j, natoms,
+ 1, pe_vdw, e_ele, f_tmp,
+ delij[0], delij[1], delij[2], thr);
+ }
+
+ if( control->virial == 0 ) {
+ rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j],
+ +(CEvd + CEclmb), nbr_pj->dvec );
+ }
+ else { /* NPT, iNPT or sNPT */
+ /* for pressure coupling, terms not related to bond order
+ derivatives are added directly into pressure vector/tensor */
+
+ rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
+ rvec_ScaledAdd( workspace->f[reductionOffset+i], -1., temp );
+ rvec_Add( workspace->forceReduction[reductionOffset+j], temp);
+
+ rvec_iMultiply( ext_press, nbr_pj->rel_box, temp );
+
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+ }
+ }
+ }
+ }
+
+ pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either, thr);
+ } // parallel region
+
+ data->my_en.e_vdW = total_EvdW;
+ data->my_en.e_ele = total_Eele;
+
+ Compute_Polarization_Energy( system, data );
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists,
+ output_controls *out_control ) {
+
+ double SMALL = 0.0001;
+ int natoms = system->n;
+ reax_list *far_nbrs = (*lists) + FAR_NBRS;
+ int nthreads = control->nthreads;
+ long totalReductionSize = system->N * nthreads;
+ double total_EvdW = 0.;
+ double total_Eele = 0.;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+:total_EvdW, total_Eele)
+#endif
+ {
+ int i, j, pj, r;
+ int type_i, type_j, tmin, tmax;
+ int start_i, end_i, orig_i, orig_j, flag;
+ double r_ij, base, dif;
+ double e_vdW, e_ele;
+ double CEvd, CEclmb;
+ double f_tmp, delij[3];
+ rvec temp, ext_press;
+ far_neighbor_data *nbr_pj;
+ LR_lookup_table *t;
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+ #else
+ int tid = 0;
+#endif
+ long froffset = (system->N * tid);
+
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either,
+ natoms, system->pair_ptr->eatom,
+ system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(guided)
+#endif
+ for (i = 0; i < natoms; ++i) {
+ type_i = system->my_atoms[i].type;
+ if(type_i < 0) continue;
+ start_i = Start_Index(i,far_nbrs);
+ end_i = End_Index(i,far_nbrs);
+ orig_i = system->my_atoms[i].orig_id;
+
+ for (pj = start_i; pj < end_i; ++pj) {
+ nbr_pj = &(far_nbrs->select.far_nbr_list[pj]);
+ j = nbr_pj->nbr;
+ type_j = system->my_atoms[j].type;
+ if(type_j < 0) continue;
+ orig_j = system->my_atoms[j].orig_id;
+
+ flag = 0;
+ if(nbr_pj->d <= control->nonb_cut) {
+ if(j < natoms) flag = 1;
+ else if (orig_i < orig_j) flag = 1;
+ else if (orig_i == orig_j) {
+ if (nbr_pj->dvec[2] > SMALL) flag = 1;
+ else if (fabs(nbr_pj->dvec[2]) < SMALL) {
+ if (nbr_pj->dvec[1] > SMALL) flag = 1;
+ else if (fabs(nbr_pj->dvec[1]) < SMALL && nbr_pj->dvec[0] > SMALL)
+ flag = 1;
+ }
+ }
+
+ }
+
+ if (flag) {
+
+ r_ij = nbr_pj->d;
+ tmin = MIN( type_i, type_j );
+ tmax = MAX( type_i, type_j );
+ t = &( LR[tmin][tmax] );
+
+ /* Cubic Spline Interpolation */
+ r = (int)(r_ij * t->inv_dx);
+ if( r == 0 ) ++r;
+ base = (double)(r+1) * t->dx;
+ dif = r_ij - base;
+
+ e_vdW = ((t->vdW[r].d*dif + t->vdW[r].c)*dif + t->vdW[r].b)*dif +
+ t->vdW[r].a;
+
+ e_ele = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif +
+ t->ele[r].a;
+ e_ele *= system->my_atoms[i].q * system->my_atoms[j].q;
+
+ total_EvdW += e_vdW;
+ total_Eele += e_ele;
+
+ CEvd = ((t->CEvd[r].d*dif + t->CEvd[r].c)*dif + t->CEvd[r].b)*dif +
+ t->CEvd[r].a;
+
+ CEclmb = ((t->CEclmb[r].d*dif+t->CEclmb[r].c)*dif+t->CEclmb[r].b)*dif +
+ t->CEclmb[r].a;
+ CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q;
+
+ /* tally into per-atom energy */
+ if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) {
+ rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
+ -1., system->my_atoms[j].x );
+ f_tmp = -(CEvd + CEclmb);
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, natoms, 1, e_vdW, e_ele,
+ f_tmp, delij[0], delij[1], delij[2], thr);
+ }
+
+ if( control->virial == 0 ) {
+ rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec );
+ rvec_ScaledAdd( workspace->forceReduction[froffset+j],
+ +(CEvd + CEclmb), nbr_pj->dvec );
+ }
+ else { // NPT, iNPT or sNPT
+ /* for pressure coupling, terms not related to bond order derivatives
+ are added directly into pressure vector/tensor */
+ rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec );
+
+ rvec_ScaledAdd( workspace->f[i], -1., temp );
+ rvec_Add( workspace->forceReduction[froffset+j], temp );
+
+ rvec_iMultiply( ext_press, nbr_pj->rel_box, temp );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+ }
+ }
+ }
+ }
+
+ pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either, thr);
+ } // end omp parallel
+
+ data->my_en.e_vdW = total_EvdW;
+ data->my_en.e_ele = total_Eele;
+
+ Compute_Polarization_Energy( system, data );
+}
diff --git a/src/USER-OMP/reaxc_nonbonded_omp.h b/src/USER-OMP/reaxc_nonbonded_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..1ea51257cf361536f572f6052cae867b398d45c2
--- /dev/null
+++ b/src/USER-OMP/reaxc_nonbonded_omp.h
@@ -0,0 +1,38 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __NONBONDED_OMP_H_
+#define __NONBONDED_OMP_H_
+
+#include "reaxc_types.h"
+
+void vdW_Coulomb_Energy_OMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls* );
+
+void Tabulated_vdW_Coulomb_Energy_OMP( reax_system*, control_params*,
+ simulation_data*, storage*,
+ reax_list**, output_controls* );
+#endif
diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4ede439ed472404c29c4584e39ac0ec9d0845256
--- /dev/null
+++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp
@@ -0,0 +1,477 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_types.h"
+#include "reaxc_torsion_angles_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_tool_box.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+#define MIN_SINE 1e-10
+
+using namespace LAMMPS_NS;
+
+// Functions defined in reaxc_torsion_angles.cpp
+extern double Calculate_Omega(rvec, double, rvec, double, rvec, double, rvec, double,
+ three_body_interaction_data*, three_body_interaction_data*,
+ rvec, rvec, rvec, rvec, output_controls*);
+
+/* ---------------------------------------------------------------------- */
+
+void Torsion_AnglesOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control )
+{
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ int natoms = system->n;
+ reax_list *bonds = (*lists) + BONDS;
+ reax_list *thb_intrs = (*lists) + THREE_BODIES;
+ double p_tor2 = system->reax_param.gp.l[23];
+ double p_tor3 = system->reax_param.gp.l[24];
+ double p_tor4 = system->reax_param.gp.l[25];
+ double p_cot2 = system->reax_param.gp.l[27];
+ double total_Etor = 0;
+ double total_Econ = 0;
+ int nthreads = control->nthreads;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+: total_Etor, total_Econ)
+#endif
+ {
+ int i, j, k, l, pi, pj, pk, pl, pij, plk;
+ int type_i, type_j, type_k, type_l;
+ int start_j, end_j;
+ int start_pj, end_pj, start_pk, end_pk;
+ int num_frb_intrs = 0;
+
+ double Delta_j, Delta_k;
+ double r_ij, r_jk, r_kl, r_li;
+ double BOA_ij, BOA_jk, BOA_kl;
+
+ double exp_tor2_ij, exp_tor2_jk, exp_tor2_kl;
+ double exp_tor1, exp_tor3_DjDk, exp_tor4_DjDk, exp_tor34_inv;
+ double exp_cot2_jk, exp_cot2_ij, exp_cot2_kl;
+ double fn10, f11_DjDk, dfn11, fn12;
+ double theta_ijk, theta_jkl;
+ double sin_ijk, sin_jkl;
+ double cos_ijk, cos_jkl;
+ double tan_ijk_i, tan_jkl_i;
+ double omega, cos_omega, cos2omega, cos3omega;
+ rvec dcos_omega_di, dcos_omega_dj, dcos_omega_dk, dcos_omega_dl;
+ double CV, cmn, CEtors1, CEtors2, CEtors3, CEtors4;
+ double CEtors5, CEtors6, CEtors7, CEtors8, CEtors9;
+ double Cconj, CEconj1, CEconj2, CEconj3;
+ double CEconj4, CEconj5, CEconj6;
+ double e_tor, e_con;
+ rvec dvec_li;
+ rvec force, ext_press;
+ ivec rel_box_jl;
+ // rtensor total_rtensor, temp_rtensor;
+ four_body_header *fbh;
+ four_body_parameters *fbp;
+ bond_data *pbond_ij, *pbond_jk, *pbond_kl;
+ bond_order_data *bo_ij, *bo_jk, *bo_kl;
+ three_body_interaction_data *p_ijk, *p_jkl;
+
+ // Virial tallying variables
+ double delil[3], deljl[3], delkl[3];
+ double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3];
+
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ long reductionOffset = (system->N * tid);
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either,
+ system->N, system->pair_ptr->eatom,
+ system->pair_ptr->vatom, thr);
+
+#if defined(_OPENMP)
+#pragma omp for schedule(static)
+#endif
+ for (j = 0; j < system->N; ++j) {
+ start_j = Start_Index(j, bonds);
+ end_j = End_Index(j, bonds);
+
+ for (pk = start_j; pk < end_j; ++pk) {
+ bo_jk = &( bonds->select.bond_list[pk].bo_data );
+ for (k = 0; k < nthreads; ++k)
+ bo_jk->CdboReduction[k] = 0.;
+ }
+ }
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (j = 0; j < natoms; ++j) {
+ type_j = system->my_atoms[j].type;
+ Delta_j = workspace->Delta_boc[j];
+ start_j = Start_Index(j, bonds);
+ end_j = End_Index(j, bonds);
+
+ for (pk = start_j; pk < end_j; ++pk) {
+ pbond_jk = &( bonds->select.bond_list[pk] );
+ k = pbond_jk->nbr;
+ bo_jk = &( pbond_jk->bo_data );
+ BOA_jk = bo_jk->BO - control->thb_cut;
+
+ /* see if there are any 3-body interactions involving j&k
+ where j is the central atom. Otherwise there is no point in
+ trying to form a 4-body interaction out of this neighborhood */
+ if (system->my_atoms[j].orig_id < system->my_atoms[k].orig_id &&
+ bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) {
+ pj = pbond_jk->sym_index; // pj points to j on k's list
+
+ /* do the same check as above:
+ are there any 3-body interactions involving k&j
+ where k is the central atom */
+ if (Num_Entries(pj, thb_intrs)) {
+ type_k = system->my_atoms[k].type;
+ Delta_k = workspace->Delta_boc[k];
+ r_jk = pbond_jk->d;
+
+ start_pk = Start_Index(pk, thb_intrs );
+ end_pk = End_Index(pk, thb_intrs );
+ start_pj = Start_Index(pj, thb_intrs );
+ end_pj = End_Index(pj, thb_intrs );
+
+ exp_tor2_jk = exp( -p_tor2 * BOA_jk );
+ exp_cot2_jk = exp( -p_cot2 * SQR(BOA_jk - 1.5) );
+ exp_tor3_DjDk = exp( -p_tor3 * (Delta_j + Delta_k) );
+ exp_tor4_DjDk = exp( p_tor4 * (Delta_j + Delta_k) );
+ exp_tor34_inv = 1.0 / (1.0 + exp_tor3_DjDk + exp_tor4_DjDk);
+ f11_DjDk = (2.0 + exp_tor3_DjDk) * exp_tor34_inv;
+
+
+ /* pick i up from j-k interaction where j is the central atom */
+ for (pi = start_pk; pi < end_pk; ++pi) {
+ p_ijk = &( thb_intrs->select.three_body_list[pi] );
+ pij = p_ijk->pthb; // pij is pointer to i on j's bond_list
+ pbond_ij = &( bonds->select.bond_list[pij] );
+ bo_ij = &( pbond_ij->bo_data );
+
+ if (bo_ij->BO > control->thb_cut/*0*/) {
+ i = p_ijk->thb;
+ type_i = system->my_atoms[i].type;
+ r_ij = pbond_ij->d;
+ BOA_ij = bo_ij->BO - control->thb_cut;
+
+ theta_ijk = p_ijk->theta;
+ sin_ijk = sin( theta_ijk );
+ cos_ijk = cos( theta_ijk );
+ //tan_ijk_i = 1. / tan( theta_ijk );
+ if( sin_ijk >= 0 && sin_ijk <= MIN_SINE )
+ tan_ijk_i = cos_ijk / MIN_SINE;
+ else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE )
+ tan_ijk_i = cos_ijk / -MIN_SINE;
+ else tan_ijk_i = cos_ijk / sin_ijk;
+
+ exp_tor2_ij = exp( -p_tor2 * BOA_ij );
+ exp_cot2_ij = exp( -p_cot2 * SQR(BOA_ij -1.5) );
+
+
+ /* pick l up from j-k interaction where k is the central atom */
+ for (pl = start_pj; pl < end_pj; ++pl) {
+ p_jkl = &( thb_intrs->select.three_body_list[pl] );
+ l = p_jkl->thb;
+ plk = p_jkl->pthb; //pointer to l on k's bond_list!
+ pbond_kl = &( bonds->select.bond_list[plk] );
+ bo_kl = &( pbond_kl->bo_data );
+ type_l = system->my_atoms[l].type;
+ fbh = &(system->reax_param.fbp[type_i][type_j]
+ [type_k][type_l]);
+ fbp = &(system->reax_param.fbp[type_i][type_j]
+ [type_k][type_l].prm[0]);
+
+ if (i != l && fbh->cnt &&
+ bo_kl->BO > control->thb_cut/*0*/ &&
+ bo_ij->BO * bo_jk->BO * bo_kl->BO > control->thb_cut/*0*/) {
+ ++num_frb_intrs;
+ //fprintf(stderr,
+ // "%5d: %6d %6d %6d %6d\n", num_frb_intrs,
+ // system->my_atoms[i].orig_id,system->my_atoms[j].orig_id,
+ // system->my_atoms[k].orig_id,system->my_atoms[l].orig_id);
+
+ r_kl = pbond_kl->d;
+ BOA_kl = bo_kl->BO - control->thb_cut;
+
+ theta_jkl = p_jkl->theta;
+ sin_jkl = sin( theta_jkl );
+ cos_jkl = cos( theta_jkl );
+ //tan_jkl_i = 1. / tan( theta_jkl );
+ if( sin_jkl >= 0 && sin_jkl <= MIN_SINE )
+ tan_jkl_i = cos_jkl / MIN_SINE;
+ else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE )
+ tan_jkl_i = cos_jkl / -MIN_SINE;
+ else tan_jkl_i = cos_jkl /sin_jkl;
+
+ rvec_ScaledSum( dvec_li, 1., system->my_atoms[i].x,
+ -1., system->my_atoms[l].x );
+ r_li = rvec_Norm( dvec_li );
+
+
+ /* omega and its derivative */
+ omega = Calculate_Omega( pbond_ij->dvec, r_ij,
+ pbond_jk->dvec, r_jk,
+ pbond_kl->dvec, r_kl,
+ dvec_li, r_li,
+ p_ijk, p_jkl,
+ dcos_omega_di, dcos_omega_dj,
+ dcos_omega_dk, dcos_omega_dl,
+ out_control );
+
+ cos_omega = cos( omega );
+ cos2omega = cos( 2. * omega );
+ cos3omega = cos( 3. * omega );
+ /* end omega calculations */
+
+ /* torsion energy */
+ exp_tor1 = exp( fbp->p_tor1 *
+ SQR(2.0 - bo_jk->BO_pi - f11_DjDk) );
+ exp_tor2_kl = exp( -p_tor2 * BOA_kl );
+ exp_cot2_kl = exp( -p_cot2 * SQR(BOA_kl - 1.5) );
+ fn10 = (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) *
+ (1.0 - exp_tor2_kl);
+
+ CV = 0.5 * ( fbp->V1 * (1.0 + cos_omega) +
+ fbp->V2 * exp_tor1 * (1.0 - cos2omega) +
+ fbp->V3 * (1.0 + cos3omega) );
+
+ total_Etor += e_tor = fn10 * sin_ijk * sin_jkl * CV;
+
+ dfn11 = (-p_tor3 * exp_tor3_DjDk +
+ (p_tor3 * exp_tor3_DjDk - p_tor4 * exp_tor4_DjDk) *
+ (2.0 + exp_tor3_DjDk) * exp_tor34_inv) *
+ exp_tor34_inv;
+
+ CEtors1 = sin_ijk * sin_jkl * CV;
+
+ CEtors2 = -fn10 * 2.0 * fbp->p_tor1 * fbp->V2 * exp_tor1 *
+ (2.0 - bo_jk->BO_pi - f11_DjDk) * (1.0 - SQR(cos_omega)) *
+ sin_ijk * sin_jkl;
+ CEtors3 = CEtors2 * dfn11;
+
+ CEtors4 = CEtors1 * p_tor2 * exp_tor2_ij *
+ (1.0 - exp_tor2_jk) * (1.0 - exp_tor2_kl);
+ CEtors5 = CEtors1 * p_tor2 *
+ (1.0 - exp_tor2_ij) * exp_tor2_jk * (1.0 - exp_tor2_kl);
+ CEtors6 = CEtors1 * p_tor2 *
+ (1.0 - exp_tor2_ij) * (1.0 - exp_tor2_jk) * exp_tor2_kl;
+
+ cmn = -fn10 * CV;
+ CEtors7 = cmn * sin_jkl * tan_ijk_i;
+ CEtors8 = cmn * sin_ijk * tan_jkl_i;
+
+ CEtors9 = fn10 * sin_ijk * sin_jkl *
+ (0.5 * fbp->V1 - 2.0 * fbp->V2 * exp_tor1 * cos_omega +
+ 1.5 * fbp->V3 * (cos2omega + 2.0 * SQR(cos_omega)));
+ /* end of torsion energy */
+
+
+ /* 4-body conjugation energy */
+ fn12 = exp_cot2_ij * exp_cot2_jk * exp_cot2_kl;
+ //data->my_en.e_con += e_con =
+ total_Econ += e_con =
+ fbp->p_cot1 * fn12 *
+ (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl);
+
+ Cconj = -2.0 * fn12 * fbp->p_cot1 * p_cot2 *
+ (1.0 + (SQR(cos_omega) - 1.0) * sin_ijk * sin_jkl);
+
+ CEconj1 = Cconj * (BOA_ij - 1.5e0);
+ CEconj2 = Cconj * (BOA_jk - 1.5e0);
+ CEconj3 = Cconj * (BOA_kl - 1.5e0);
+
+ CEconj4 = -fbp->p_cot1 * fn12 *
+ (SQR(cos_omega) - 1.0) * sin_jkl * tan_ijk_i;
+ CEconj5 = -fbp->p_cot1 * fn12 *
+ (SQR(cos_omega) - 1.0) * sin_ijk * tan_jkl_i;
+ CEconj6 = 2.0 * fbp->p_cot1 * fn12 *
+ cos_omega * sin_ijk * sin_jkl;
+ /* end 4-body conjugation energy */
+
+ /* FORCES */
+ bo_jk->Cdbopi += CEtors2;
+ workspace->CdDelta[j] += CEtors3;
+ //workspace->CdDelta[k] += CEtors3;
+ workspace->CdDeltaReduction[reductionOffset+k] += CEtors3;
+ bo_ij->Cdbo += (CEtors4 + CEconj1);
+ bo_jk->Cdbo += (CEtors5 + CEconj2);
+ //bo_kl->Cdbo += (CEtors6 + CEconj3);
+ bo_kl->CdboReduction[tid] += (CEtors6 + CEconj3);
+
+ if( control->virial == 0 ) {
+ /* dcos_theta_ijk */
+ rvec_ScaledAdd( workspace->f[j],
+ CEtors7 + CEconj4, p_ijk->dcos_dj );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i],
+ CEtors7 + CEconj4, p_ijk->dcos_dk );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+ CEtors7 + CEconj4, p_ijk->dcos_di );
+
+ /* dcos_theta_jkl */
+ rvec_ScaledAdd( workspace->f[j],
+ CEtors8 + CEconj5, p_jkl->dcos_di );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+ CEtors8 + CEconj5, p_jkl->dcos_dj );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+l],
+ CEtors8 + CEconj5, p_jkl->dcos_dk );
+
+ /* dcos_omega */
+ rvec_ScaledAdd( workspace->f[j],
+ CEtors9 + CEconj6, dcos_omega_dj );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i],
+ CEtors9 + CEconj6, dcos_omega_di );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+ CEtors9 + CEconj6, dcos_omega_dk );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+l],
+ CEtors9 + CEconj6, dcos_omega_dl );
+ }
+ else {
+ ivec_Sum(rel_box_jl, pbond_jk->rel_box, pbond_kl->rel_box);
+
+ /* dcos_theta_ijk */
+ rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_dk );
+ rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+ rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+ rvec_ScaledAdd( workspace->f[j],
+ CEtors7 + CEconj4, p_ijk->dcos_dj );
+
+ rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_di );
+ rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+ rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+ /* dcos_theta_jkl */
+ rvec_ScaledAdd( workspace->f[j],
+ CEtors8 + CEconj5, p_jkl->dcos_di );
+
+ rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dj );
+ rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+ rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+ rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dk );
+ rvec_Add( workspace->forceReduction[reductionOffset+l], force );
+ rvec_iMultiply( ext_press, rel_box_jl, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+ /* dcos_omega */
+ rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_di );
+ rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+ rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+ rvec_ScaledAdd( workspace->f[j],
+ CEtors9 + CEconj6, dcos_omega_dj );
+
+ rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dk );
+ rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+ rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+ rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dl );
+ rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+ rvec_iMultiply( ext_press, rel_box_jl, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+ }
+
+ /* tally into per-atom virials */
+ if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+
+ // acquire vectors
+ rvec_ScaledSum( delil, 1., system->my_atoms[l].x,
+ -1., system->my_atoms[i].x );
+ rvec_ScaledSum( deljl, 1., system->my_atoms[l].x,
+ -1., system->my_atoms[j].x );
+ rvec_ScaledSum( delkl, 1., system->my_atoms[l].x,
+ -1., system->my_atoms[k].x );
+ // dcos_theta_ijk
+ rvec_Scale( fi_tmp, CEtors7 + CEconj4, p_ijk->dcos_dk );
+ rvec_Scale( fj_tmp, CEtors7 + CEconj4, p_ijk->dcos_dj );
+ rvec_Scale( fk_tmp, CEtors7 + CEconj4, p_ijk->dcos_di );
+
+ // dcos_theta_jkl
+ rvec_ScaledAdd( fj_tmp, CEtors8 + CEconj5, p_jkl->dcos_di );
+ rvec_ScaledAdd( fk_tmp, CEtors8 + CEconj5, p_jkl->dcos_dj );
+
+ // dcos_omega
+ rvec_ScaledAdd( fi_tmp, CEtors9 + CEconj6, dcos_omega_di );
+ rvec_ScaledAdd( fj_tmp, CEtors9 + CEconj6, dcos_omega_dj );
+ rvec_ScaledAdd( fk_tmp, CEtors9 + CEconj6, dcos_omega_dk );
+
+ // tally
+ eng_tmp = e_tor + e_con;
+
+ if (system->pair_ptr->evflag)
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, k, system->n, 1,
+ eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+
+ // NEED TO MAKE AN OMP VERSION OF THIS CALL!
+ if (system->pair_ptr->vflag_atom)
+ system->pair_ptr->v_tally4(i, j, k, l, fi_tmp, fj_tmp, fk_tmp,
+ delil, deljl, delkl );
+ }
+
+ } // pl check ends
+ } // pl loop ends
+ } // pi check ends
+ } // pi loop ends
+ } // k-j neighbor check ends
+ } // j<k && j-k neighbor check ends
+ } // pk loop ends
+ } // j loop
+
+ } // end omp parallel
+
+ data->my_en.e_tor = total_Etor;
+ data->my_en.e_con = total_Econ;
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTETORSIONANGLESBOINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.h b/src/USER-OMP/reaxc_torsion_angles_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..51b05f7ae1e0038a990221ec46ab4ad8934dac97
--- /dev/null
+++ b/src/USER-OMP/reaxc_torsion_angles_omp.h
@@ -0,0 +1,36 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __TORSION_ANGLES_OMP_H_
+#define __TORSION_ANGLES_OMP_H_
+
+#include "reaxc_types.h"
+#include "reaxc_torsion_angles.h"
+
+void Torsion_AnglesOMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls* );
+
+#endif
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d6f0962020164d38a334bc53e2d290dfaaa5bad5
--- /dev/null
+++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp
@@ -0,0 +1,623 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#include "pair_reaxc_omp.h"
+#include "thr_data.h"
+
+#include "reaxc_types.h"
+#include "reaxc_valence_angles.h"
+#include "reaxc_valence_angles_omp.h"
+#include "reaxc_bond_orders_omp.h"
+#include "reaxc_list.h"
+#include "reaxc_vector.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void Calculate_dCos_ThetaOMP( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk,
+ rvec* dcos_theta_di,
+ rvec* dcos_theta_dj,
+ rvec* dcos_theta_dk )
+{
+ double sqr_d_ji = SQR(d_ji);
+ double sqr_d_jk = SQR(d_jk);
+ double inv_dists = 1.0 / (d_ji * d_jk);
+ double inv_dists3 = inv_dists * inv_dists * inv_dists;
+ double dot_dvecs = dvec_ji[0]*dvec_jk[0] + dvec_ji[1]*dvec_jk[1] + dvec_ji[2]*dvec_jk[2];
+ double Cdot_inv3 = dot_dvecs * inv_dists3;
+
+ double csqr_jk = Cdot_inv3 * sqr_d_jk;
+ double csqr_ji = Cdot_inv3 * sqr_d_ji;
+
+ // Try to help compiler out by unrolling
+ // x-component
+ double dinv_jk = dvec_jk[0] * inv_dists;
+ double dinv_ji = dvec_ji[0] * inv_dists;
+
+ double cdev_ji = csqr_jk * dvec_ji[0];
+ double cdev_jk = csqr_ji * dvec_jk[0];
+
+ (*dcos_theta_di)[0] = dinv_jk - cdev_ji;
+ (*dcos_theta_dj)[0] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk;
+ (*dcos_theta_dk)[0] = dinv_ji - cdev_jk;
+
+ // y-component
+ dinv_jk = dvec_jk[1] * inv_dists;
+ dinv_ji = dvec_ji[1] * inv_dists;
+
+ cdev_ji = csqr_jk * dvec_ji[1];
+ cdev_jk = csqr_ji * dvec_jk[1];
+
+ (*dcos_theta_di)[1] = dinv_jk - cdev_ji;
+ (*dcos_theta_dj)[1] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk;
+ (*dcos_theta_dk)[1] = dinv_ji - cdev_jk;
+
+ // z-component
+ dinv_jk = dvec_jk[2] * inv_dists;
+ dinv_ji = dvec_ji[2] * inv_dists;
+
+ cdev_ji = csqr_jk * dvec_ji[2];
+ cdev_jk = csqr_ji * dvec_jk[2];
+
+ (*dcos_theta_di)[2] = dinv_jk - cdev_ji;
+ (*dcos_theta_dj)[2] = -(dinv_jk + dinv_ji) + cdev_ji + cdev_jk;
+ (*dcos_theta_dk)[2] = dinv_ji - cdev_jk;
+}
+
+/* ---------------------------------------------------------------------- */
+
+/* this is a 3-body interaction in which the main role is
+ played by j which sits in the middle of the other two. */
+void Valence_AnglesOMP( reax_system *system, control_params *control,
+ simulation_data *data, storage *workspace,
+ reax_list **lists, output_controls *out_control )
+{
+
+#ifdef OMP_TIMING
+ double endTimeBase, startTimeBase;
+ startTimeBase = MPI_Wtime();
+#endif
+
+ reax_list *bonds = (*lists) + BONDS;
+ reax_list *thb_intrs = (*lists) + THREE_BODIES;
+
+ // Precompute and store valence_angle offsets for OpenMP code.
+ int * _my_offset = workspace->valence_angle_atom_myoffset;
+
+ /* global parameters used in these calculations */
+ double p_val6 = system->reax_param.gp.l[14];
+ double p_val8 = system->reax_param.gp.l[33];
+ double p_val9 = system->reax_param.gp.l[16];
+ double p_val10 = system->reax_param.gp.l[17];
+ double total_Eang = 0;
+ double total_Epen = 0;
+ double total_Ecoa = 0;
+
+ int nthreads = control->nthreads;
+ int num_thb_intrs = 0;
+ int TWICE = 2;
+#if defined(_OPENMP)
+#pragma omp parallel default(shared) reduction(+:total_Eang, total_Epen, total_Ecoa, num_thb_intrs)
+#endif
+ {
+ int i, j, pi, k, pk, t;
+ int type_i, type_j, type_k;
+ int start_j, end_j, start_pk, end_pk;
+ int cnt, my_offset;
+
+ double temp, temp_bo_jt, pBOjt7;
+ double p_val1, p_val2, p_val3, p_val4, p_val5, p_val7;
+ double p_pen1, p_pen2, p_pen3, p_pen4;
+ double p_coa1, p_coa2, p_coa3, p_coa4;
+ double trm8, expval6, expval7, expval2theta, expval12theta, exp3ij, exp3jk;
+ double exp_pen2ij, exp_pen2jk, exp_pen3, exp_pen4, trm_pen34, exp_coa2;
+ double dSBO1, dSBO2, SBO, SBO2, CSBO2, SBOp, prod_SBO, vlpadj;
+ double CEval1, CEval2, CEval3, CEval4, CEval5, CEval6, CEval7, CEval8;
+ double CEpen1, CEpen2, CEpen3;
+ double e_ang, e_coa, e_pen;
+ double CEcoa1, CEcoa2, CEcoa3, CEcoa4, CEcoa5;
+ double Cf7ij, Cf7jk, Cf8j, Cf9j;
+ double f7_ij, f7_jk, f8_Dj, f9_Dj;
+ double Ctheta_0, theta_0, theta_00, theta, cos_theta, sin_theta;
+ double BOA_ij, BOA_jk;
+ rvec force, ext_press;
+ // rtensor temp_rtensor, total_rtensor;
+
+ // Tallying variables
+ double eng_tmp, fi_tmp[3], fj_tmp[3], fk_tmp[3];
+ double delij[3], delkj[3];
+
+ three_body_header *thbh;
+ three_body_parameters *thbp;
+ three_body_interaction_data *p_ijk, *p_kji;
+ bond_data *pbond_ij, *pbond_jk, *pbond_jt;
+ bond_order_data *bo_ij, *bo_jk, *bo_jt;
+
+#if defined(_OPENMP)
+ int tid = omp_get_thread_num();
+#else
+ int tid = 0;
+#endif
+ long reductionOffset = (system->N * tid);
+ class PairReaxCOMP *pair_reax_ptr;
+ pair_reax_ptr = static_cast<class PairReaxCOMP*>(system->pair_ptr);
+ class ThrData *thr = pair_reax_ptr->getFixOMP()->get_thr(tid);
+
+ pair_reax_ptr->ev_setup_thr_proxy(system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either,
+ system->N, system->pair_ptr->eatom,
+ system->pair_ptr->vatom, thr);
+
+
+ // Run through a minimal for(j<N) loop once to precompute offsets with safe number of threads
+
+ const int per_thread = thb_intrs->num_intrs / nthreads;
+
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)
+#endif
+ for (j = 0; j < system->N; ++j) {
+ type_j = system->my_atoms[j].type;
+ _my_offset[j] = 0;
+ if(type_j < 0) continue;
+
+ start_j = Start_Index(j, bonds);
+ end_j = End_Index(j, bonds);
+
+ // Always point to start of workspace to count angles
+ my_offset = tid * per_thread;
+
+ for (pi = start_j; pi < end_j; ++pi) {
+ Set_Start_Index( pi, my_offset, thb_intrs );
+ pbond_ij = &(bonds->select.bond_list[pi]);
+ bo_ij = &(pbond_ij->bo_data);
+ BOA_ij = bo_ij->BO - control->thb_cut;
+
+ if (BOA_ij > 0.0) {
+ i = pbond_ij->nbr;
+
+ /* first copy 3-body intrs from previously computed ones where i>k.
+ in the second for-loop below,
+ we compute only new 3-body intrs where i < k */
+ for (pk = start_j; pk < pi; ++pk) {
+ start_pk = Start_Index( pk, thb_intrs );
+ end_pk = End_Index( pk, thb_intrs );
+
+ for (t = start_pk; t < end_pk; ++t)
+ if (thb_intrs->select.three_body_list[t].thb == i) {
+
+ p_ijk = &(thb_intrs->select.three_body_list[my_offset] );
+ p_ijk->thb = bonds->select.bond_list[pk].nbr;
+
+ ++my_offset;
+ break;
+ }
+ } // for(pk)
+
+ /* and this is the second for loop mentioned above */
+ for (pk = pi+1; pk < end_j; ++pk) {
+ pbond_jk = &(bonds->select.bond_list[pk]);
+ k = pbond_jk->nbr;
+
+ if (j >= system->n && i >= system->n && k >= system->n) continue;
+
+ p_ijk = &( thb_intrs->select.three_body_list[my_offset] );
+ p_ijk->thb = k;
+
+ ++my_offset; // add this to the list of 3-body interactions
+ } // for(pk)
+ } // if()
+
+ Set_End_Index(pi, my_offset, thb_intrs );
+ } // for(pi)
+
+ // Confirm that thb_intrs->num_intrs / nthreads is enough to hold all angles from a single atom
+ if(my_offset >= (tid+1)*per_thread) {
+ int me;
+ MPI_Comm_rank(MPI_COMM_WORLD,&me);
+ fprintf( stderr, "step%d-ran out of space on angle_list on proc %i for atom %i:", data->step, me, j);
+ fprintf( stderr, " nthreads= %d, tid=%d, my_offset=%d, per_thread=%d\n", nthreads, tid, my_offset, per_thread);
+ fprintf( stderr, " num_intrs= %i N= %i\n",thb_intrs->num_intrs , system->N);
+ MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY );
+ }
+
+ // Number of angles owned by this atom
+ _my_offset[j] = my_offset - tid * per_thread;
+ } // for(j)
+
+ // Wait for all threads to finish counting angles
+#if defined(_OPENMP) && !defined(__NVCC__)
+#pragma omp barrier
+#endif
+ // Master thread uses angle counts to compute offsets
+ // This can be threaded
+#if defined(_OPENMP) && !defined(__NVCC__)
+#pragma omp master
+#endif
+ {
+ int current_count = 0;
+ int m = _my_offset[0];
+ _my_offset[0] = current_count;
+ for(j=1; j<system->N; j++) {
+ current_count+= m;
+ m = _my_offset[j];
+ _my_offset[j] = current_count;
+ }
+ _my_offset[system->N] = current_count + m; // Used to test if last particle has any angles
+ }
+
+ // All threads wait till master thread finished computing offsets
+#if defined(_OPENMP) && !defined(__NVCC__)
+#pragma omp barrier
+#endif
+ // Original loop, but now using precomputed offsets
+ // Safe to use all threads available, regardless of threads tasked above
+ // We also now skip over atoms that have no angles assigned
+#if defined(_OPENMP)
+#pragma omp for schedule(dynamic,50)//(dynamic,chunksize)//(guided)
+#endif
+ for (j = 0; j < system->N; ++j) { // Ray: the first one with system->N
+ type_j = system->my_atoms[j].type;
+ if(type_j < 0) continue;
+
+ // Skip if no angles for this atom
+ if(_my_offset[j] == _my_offset[j+1]) continue;
+
+ start_j = Start_Index(j, bonds);
+ end_j = End_Index(j, bonds);
+
+ type_j = system->my_atoms[j].type;
+
+ my_offset = _my_offset[j];
+
+ p_val3 = system->reax_param.sbp[ type_j ].p_val3;
+ p_val5 = system->reax_param.sbp[ type_j ].p_val5;
+
+ SBOp = 0, prod_SBO = 1;
+ for (t = start_j; t < end_j; ++t) {
+ bo_jt = &(bonds->select.bond_list[t].bo_data);
+ SBOp += (bo_jt->BO_pi + bo_jt->BO_pi2);
+ temp = SQR( bo_jt->BO );
+ temp *= temp;
+ temp *= temp;
+ prod_SBO *= exp( -temp );
+ }
+
+ // modifications to match Adri's code - 09/01/09
+ if( workspace->vlpex[j] >= 0 ){
+ vlpadj = 0;
+ dSBO2 = prod_SBO - 1;
+ }
+ else{
+ vlpadj = workspace->nlp[j];
+ dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]);
+ }
+
+ SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj);
+ dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj );
+
+ if( SBO <= 0 )
+ SBO2 = 0, CSBO2 = 0;
+ else if( SBO > 0 && SBO <= 1 ) {
+ SBO2 = pow( SBO, p_val9 );
+ CSBO2 = p_val9 * pow( SBO, p_val9 - 1 );
+ }
+ else if( SBO > 1 && SBO < 2 ) {
+ SBO2 = 2 - pow( 2-SBO, p_val9 );
+ CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 );
+ }
+ else
+ SBO2 = 2, CSBO2 = 0;
+
+ expval6 = exp( p_val6 * workspace->Delta_boc[j] );
+
+ for (pi = start_j; pi < end_j; ++pi) {
+ Set_Start_Index( pi, my_offset, thb_intrs );
+ pbond_ij = &(bonds->select.bond_list[pi]);
+ bo_ij = &(pbond_ij->bo_data);
+ BOA_ij = bo_ij->BO - control->thb_cut;
+
+
+ if (BOA_ij > 0.0) {
+ i = pbond_ij->nbr;
+ type_i = system->my_atoms[i].type;
+
+
+ /* first copy 3-body intrs from previously computed ones where i>k.
+ in the second for-loop below,
+ we compute only new 3-body intrs where i < k */
+ for (pk = start_j; pk < pi; ++pk) {
+ start_pk = Start_Index( pk, thb_intrs );
+ end_pk = End_Index( pk, thb_intrs );
+
+ for (t = start_pk; t < end_pk; ++t)
+ if (thb_intrs->select.three_body_list[t].thb == i) {
+ p_ijk = &(thb_intrs->select.three_body_list[my_offset] );
+ p_kji = &(thb_intrs->select.three_body_list[t]);
+
+ p_ijk->thb = bonds->select.bond_list[pk].nbr;
+ p_ijk->pthb = pk;
+ p_ijk->theta = p_kji->theta;
+ rvec_Copy( p_ijk->dcos_di, p_kji->dcos_dk );
+ rvec_Copy( p_ijk->dcos_dj, p_kji->dcos_dj );
+ rvec_Copy( p_ijk->dcos_dk, p_kji->dcos_di );
+
+ ++my_offset;
+ ++num_thb_intrs;
+ break;
+ }
+ } // for(pk)
+
+
+ /* and this is the second for loop mentioned above */
+ for (pk = pi+1; pk < end_j; ++pk) {
+ pbond_jk = &(bonds->select.bond_list[pk]);
+ bo_jk = &(pbond_jk->bo_data);
+ BOA_jk = bo_jk->BO - control->thb_cut;
+ k = pbond_jk->nbr;
+ type_k = system->my_atoms[k].type;
+ p_ijk = &( thb_intrs->select.three_body_list[my_offset] );
+
+ // Fix by Sudhir
+ // if (BOA_jk <= 0) continue;
+ if (j >= system->n && i >= system->n && k >= system->n) continue;
+
+ Calculate_Theta( pbond_ij->dvec, pbond_ij->d,
+ pbond_jk->dvec, pbond_jk->d,
+ &theta, &cos_theta );
+
+ Calculate_dCos_ThetaOMP( pbond_ij->dvec, pbond_ij->d,
+ pbond_jk->dvec, pbond_jk->d,
+ &(p_ijk->dcos_di), &(p_ijk->dcos_dj),
+ &(p_ijk->dcos_dk) );
+ p_ijk->thb = k;
+ p_ijk->pthb = pk;
+ p_ijk->theta = theta;
+
+ sin_theta = sin( theta );
+ if( sin_theta < 1.0e-5 )
+ sin_theta = 1.0e-5;
+
+ ++my_offset; // add this to the list of 3-body interactions
+ ++num_thb_intrs;
+
+ if ((j < system->n) && (BOA_jk > 0.0) &&
+ (bo_ij->BO > control->thb_cut) &&
+ (bo_jk->BO > control->thb_cut) &&
+ (bo_ij->BO * bo_jk->BO > control->thb_cutsq)) {
+ thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] );
+
+ for (cnt = 0; cnt < thbh->cnt; ++cnt) {
+
+ if( fabs(thbh->prm[cnt].p_val1) > 0.001 ) {
+ thbp = &( thbh->prm[cnt] );
+
+ /* ANGLE ENERGY */
+ p_val1 = thbp->p_val1;
+ p_val2 = thbp->p_val2;
+ p_val4 = thbp->p_val4;
+ p_val7 = thbp->p_val7;
+ theta_00 = thbp->theta_00;
+
+ exp3ij = exp( -p_val3 * pow( BOA_ij, p_val4 ) );
+ f7_ij = 1.0 - exp3ij;
+ Cf7ij = p_val3 * p_val4 * pow( BOA_ij, p_val4 - 1.0 ) * exp3ij;
+
+ exp3jk = exp( -p_val3 * pow( BOA_jk, p_val4 ) );
+ f7_jk = 1.0 - exp3jk;
+ Cf7jk = p_val3 * p_val4 * pow( BOA_jk, p_val4 - 1.0 ) * exp3jk;
+
+ expval7 = exp( -p_val7 * workspace->Delta_boc[j] );
+ trm8 = 1.0 + expval6 + expval7;
+ f8_Dj = p_val5 - ( (p_val5 - 1.0) * (2.0 + expval6) / trm8 );
+ Cf8j = ( (1.0 - p_val5) / SQR(trm8) ) *
+ ( p_val6 * expval6 * trm8 -
+ (2.0 + expval6) * ( p_val6*expval6 - p_val7*expval7 ) );
+
+ theta_0 = 180.0 - theta_00 * (1.0 -
+ exp(-p_val10 * (2.0 - SBO2)));
+ theta_0 = DEG2RAD( theta_0 );
+
+ expval2theta = exp( -p_val2 * SQR(theta_0 - theta) );
+ if (p_val1 >= 0)
+ expval12theta = p_val1 * (1.0 - expval2theta);
+ else // To avoid linear Me-H-Me angles (6/6/06)
+ expval12theta = p_val1 * -expval2theta;
+
+ CEval1 = Cf7ij * f7_jk * f8_Dj * expval12theta;
+ CEval2 = Cf7jk * f7_ij * f8_Dj * expval12theta;
+ CEval3 = Cf8j * f7_ij * f7_jk * expval12theta;
+ CEval4 = -2.0 * p_val1 * p_val2 * f7_ij * f7_jk * f8_Dj *
+ expval2theta * (theta_0 - theta);
+
+ Ctheta_0 = p_val10 * DEG2RAD(theta_00) *
+ exp( -p_val10 * (2.0 - SBO2) );
+
+ CEval5 = -CEval4 * Ctheta_0 * CSBO2;
+ CEval6 = CEval5 * dSBO1;
+ CEval7 = CEval5 * dSBO2;
+ CEval8 = -CEval4 / sin_theta;
+
+ total_Eang += e_ang =
+ f7_ij * f7_jk * f8_Dj * expval12theta;
+ /* END ANGLE ENERGY*/
+
+
+ /* PENALTY ENERGY */
+ p_pen1 = thbp->p_pen1;
+ p_pen2 = system->reax_param.gp.l[19];
+ p_pen3 = system->reax_param.gp.l[20];
+ p_pen4 = system->reax_param.gp.l[21];
+
+ exp_pen2ij = exp( -p_pen2 * SQR( BOA_ij - 2.0 ) );
+ exp_pen2jk = exp( -p_pen2 * SQR( BOA_jk - 2.0 ) );
+ exp_pen3 = exp( -p_pen3 * workspace->Delta[j] );
+ exp_pen4 = exp( p_pen4 * workspace->Delta[j] );
+ trm_pen34 = 1.0 + exp_pen3 + exp_pen4;
+ f9_Dj = ( 2.0 + exp_pen3 ) / trm_pen34;
+ Cf9j = ( -p_pen3 * exp_pen3 * trm_pen34 -
+ (2.0 + exp_pen3) * ( -p_pen3 * exp_pen3 +
+ p_pen4 * exp_pen4 ) ) /
+ SQR( trm_pen34 );
+
+ total_Epen += e_pen =
+ p_pen1 * f9_Dj * exp_pen2ij * exp_pen2jk;
+
+ CEpen1 = e_pen * Cf9j / f9_Dj;
+ temp = -2.0 * p_pen2 * e_pen;
+ CEpen2 = temp * (BOA_ij - 2.0);
+ CEpen3 = temp * (BOA_jk - 2.0);
+ /* END PENALTY ENERGY */
+
+
+ /* COALITION ENERGY */
+ p_coa1 = thbp->p_coa1;
+ p_coa2 = system->reax_param.gp.l[2];
+ p_coa3 = system->reax_param.gp.l[38];
+ p_coa4 = system->reax_param.gp.l[30];
+
+ exp_coa2 = exp( p_coa2 * workspace->Delta_val[j] );
+ total_Ecoa += e_coa =
+ p_coa1 / (1. + exp_coa2) *
+ exp( -p_coa3 * SQR(workspace->total_bond_order[i]-BOA_ij) ) *
+ exp( -p_coa3 * SQR(workspace->total_bond_order[k]-BOA_jk) ) *
+ exp( -p_coa4 * SQR(BOA_ij - 1.5) ) *
+ exp( -p_coa4 * SQR(BOA_jk - 1.5) );
+
+ CEcoa1 = -2 * p_coa4 * (BOA_ij - 1.5) * e_coa;
+ CEcoa2 = -2 * p_coa4 * (BOA_jk - 1.5) * e_coa;
+ CEcoa3 = -p_coa2 * exp_coa2 * e_coa / (1 + exp_coa2);
+ CEcoa4 = -2 * p_coa3 *
+ (workspace->total_bond_order[i]-BOA_ij) * e_coa;
+ CEcoa5 = -2 * p_coa3 *
+ (workspace->total_bond_order[k]-BOA_jk) * e_coa;
+ /* END COALITION ENERGY */
+
+
+ /* FORCES */
+ bo_ij->Cdbo += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4));
+ bo_jk->Cdbo += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5));
+ workspace->CdDelta[j] += ((CEval3 + CEval7) + CEpen1 + CEcoa3);
+ workspace->CdDeltaReduction[reductionOffset+i] += CEcoa4;
+ workspace->CdDeltaReduction[reductionOffset+k] += CEcoa5;
+
+ for (t = start_j; t < end_j; ++t) {
+ pbond_jt = &( bonds->select.bond_list[t] );
+ bo_jt = &(pbond_jt->bo_data);
+ temp_bo_jt = bo_jt->BO;
+ temp = CUBE( temp_bo_jt );
+ pBOjt7 = temp * temp * temp_bo_jt;
+
+ bo_jt->Cdbo += (CEval6 * pBOjt7);
+ bo_jt->Cdbopi += CEval5;
+ bo_jt->Cdbopi2 += CEval5;
+ }
+
+ if( control->virial == 0 ) {
+ rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i],
+ CEval8, p_ijk->dcos_di );
+ rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k],
+ CEval8, p_ijk->dcos_dk );
+ }
+ else {
+ /* terms not related to bond order derivatives are
+ added directly into forces and pressure vector/tensor */
+ rvec_Scale( force, CEval8, p_ijk->dcos_di );
+ rvec_Add( workspace->forceReduction[reductionOffset+i], force );
+
+ rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+
+ rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj );
+
+ rvec_Scale( force, CEval8, p_ijk->dcos_dk );
+ rvec_Add( workspace->forceReduction[reductionOffset+k], force );
+
+ rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
+ rvec_Add( workspace->my_ext_pressReduction[tid], ext_press );
+ }
+
+ /* tally into per-atom virials */
+ if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) {
+
+ /* Acquire vectors */
+ rvec_ScaledSum( delij, 1., system->my_atoms[i].x,
+ -1., system->my_atoms[j].x );
+ rvec_ScaledSum( delkj, 1., system->my_atoms[k].x,
+ -1., system->my_atoms[j].x );
+
+ rvec_Scale( fi_tmp, -CEval8, p_ijk->dcos_di );
+ rvec_Scale( fj_tmp, -CEval8, p_ijk->dcos_dj );
+ rvec_Scale( fk_tmp, -CEval8, p_ijk->dcos_dk );
+
+ eng_tmp = e_ang + e_pen + e_coa;
+
+ if( system->pair_ptr->evflag)
+ pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, j, system->N, 1,
+ eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr);
+ if( system->pair_ptr->vflag_atom)
+ // NEED TO MAKE AN OMP VERSION OF THIS CALL!
+ system->pair_ptr->v_tally3( i, j, k, fi_tmp, fk_tmp, delij, delkj);
+ }
+
+ } // if(p_val1>0.001)
+ } // for(cnt)
+ } // if(j<n && BOA_jk>0)
+ } // for(pk)
+ } // if(BOA_ij>0)
+
+ Set_End_Index(pi, my_offset, thb_intrs );
+ } // for(pi)
+ } // for(j)
+
+ pair_reax_ptr->reduce_thr_proxy(system->pair_ptr, system->pair_ptr->eflag_either,
+ system->pair_ptr->vflag_either, thr);
+ } // end omp parallel
+
+ data->my_en.e_ang = total_Eang;
+ data->my_en.e_pen = total_Epen;
+ data->my_en.e_coa = total_Ecoa;
+
+ if( num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE ) {
+ workspace->realloc.num_3body = num_thb_intrs * TWICE;
+ if( num_thb_intrs > thb_intrs->num_intrs ) {
+ fprintf( stderr, "step%d-ran out of space on angle_list: top=%d, max=%d",
+ data->step, num_thb_intrs, thb_intrs->num_intrs );
+ MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY );
+ }
+ }
+
+#ifdef OMP_TIMING
+ endTimeBase = MPI_Wtime();
+ ompTimingData[COMPUTEVALENCEANGLESBOINDEX] += (endTimeBase-startTimeBase);
+#endif
+}
diff --git a/src/USER-OMP/reaxc_valence_angles_omp.h b/src/USER-OMP/reaxc_valence_angles_omp.h
new file mode 100644
index 0000000000000000000000000000000000000000..ce304acced78982d962263c623ad9f94365ec164
--- /dev/null
+++ b/src/USER-OMP/reaxc_valence_angles_omp.h
@@ -0,0 +1,37 @@
+/*----------------------------------------------------------------------
+ PuReMD - Purdue ReaxFF Molecular Dynamics Program
+
+ Copyright (2010) Purdue University
+ Hasan Metin Aktulga, hmaktulga@lbl.gov
+ Joseph Fogarty, jcfogart@mail.usf.edu
+ Sagar Pandit, pandit@usf.edu
+ Ananth Y Grama, ayg@cs.purdue.edu
+
+ Please cite the related publication:
+ H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
+ "Parallel Reactive Molecular Dynamics: Numerical Methods and
+ Algorithmic Techniques", Parallel Computing, in press.
+
+ This program is free software; you can redistribute it and/or
+ modify it under the terms of the GNU General Public License as
+ published by the Free Software Foundation; either version 2 of
+ the License, or (at your option) any later version.
+
+ This program is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
+ See the GNU General Public License for more details:
+ <http://www.gnu.org/licenses/>.
+ ----------------------------------------------------------------------*/
+
+#ifndef __VALENCE_ANGLES_OMP_H_
+#define __VALENCE_ANGLES_OMP_H_
+
+#include "reaxc_types.h"
+
+void Valence_AnglesOMP( reax_system*, control_params*, simulation_data*,
+ storage*, reax_list**, output_controls* );
+
+void Calculate_dCos_ThetaOMP( rvec, double, rvec, double, rvec*, rvec*, rvec* );
+
+#endif
diff --git a/src/USER-REAXC/compute_spec_atom.cpp b/src/USER-REAXC/compute_spec_atom.cpp
index 164ce87205a15854d0a2fe1079d41d3f6af9818e..e913225492a08bcf545f4ed43ba9861a33478022 100644
--- a/src/USER-REAXC/compute_spec_atom.cpp
+++ b/src/USER-REAXC/compute_spec_atom.cpp
@@ -43,9 +43,7 @@ ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) :
else size_peratom_cols = nvalues;
// Initiate reaxc
- reaxc = (PairReaxC *) force->pair_match("reax/c",1);
- if (reaxc == NULL)
- reaxc = (PairReaxC *) force->pair_match("reax/c/kk",1);
+ reaxc = (PairReaxC *) force->pair_match("reax/c",0);
pack_choice = new FnPtrPack[nvalues];
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index 96df03c668a260ce63b87221bd63bac42b88a12c..9d165f3fd3bbb7903cc1adaa2a592715d4d828f0 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -64,11 +64,11 @@ static const char cite_fix_qeq_reax[] =
/* ---------------------------------------------------------------------- */
FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), pertype_option(NULL)
{
if (lmp->citeme) lmp->citeme->add(cite_fix_qeq_reax);
- if (narg != 8) error->all(FLERR,"Illegal fix qeq/reax command");
+ if (narg<8 || narg>9) error->all(FLERR,"Illegal fix qeq/reax command");
nevery = force->inumeric(FLERR,arg[3]);
if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reax command");
@@ -76,8 +76,17 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
swa = force->numeric(FLERR,arg[4]);
swb = force->numeric(FLERR,arg[5]);
tolerance = force->numeric(FLERR,arg[6]);
- pertype_parameters(arg[7]);
-
+ int len = strlen(arg[7]) + 1;
+ pertype_option = new char[len];
+ strcpy(pertype_option,arg[7]);
+
+ // dual CG support only available for USER-OMP variant
+ // check for compatibility is in Fix::post_constructor()
+ dual_enabled = 0;
+ if (narg == 9) {
+ if (strcmp(arg[8],"dual") == 0) dual_enabled = 1;
+ else error->all(FLERR,"Illegal fix qeq/reax command");
+ }
shld = NULL;
n = n_cap = 0;
@@ -106,31 +115,37 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
H.jlist = NULL;
H.val = NULL;
- comm_forward = comm_reverse = 1;
+ // dual CG support
+ // Update comm sizes for this fix
+ if (dual_enabled) comm_forward = comm_reverse = 2;
+ else comm_forward = comm_reverse = 1;
// perform initial allocation of atom-based arrays
// register with Atom class
- s_hist = t_hist = NULL;
- grow_arrays(atom->nmax);
- atom->add_callback(0);
- for( int i = 0; i < atom->nmax; i++ )
- for (int j = 0; j < nprev; ++j )
- s_hist[i][j] = t_hist[i][j] = 0;
-
reaxc = NULL;
- reaxc = (PairReaxC *) force->pair_match("reax/c",1);
+ reaxc = (PairReaxC *) force->pair_match("reax/c",0);
+ if (reaxc) {
+ s_hist = t_hist = NULL;
+ grow_arrays(atom->nmax);
+ atom->add_callback(0);
+ for (int i = 0; i < atom->nmax; i++)
+ for (int j = 0; j < nprev; ++j)
+ s_hist[i][j] = t_hist[i][j] = 0;
+ }
}
/* ---------------------------------------------------------------------- */
FixQEqReax::~FixQEqReax()
{
- // unregister callbacks to this fix from Atom class
-
if (copymode) return;
+ delete[] pertype_option;
+
+ // unregister callbacks to this fix from Atom class
+
atom->delete_callback(id,0);
memory->destroy(s_hist);
@@ -150,6 +165,15 @@ FixQEqReax::~FixQEqReax()
/* ---------------------------------------------------------------------- */
+void FixQEqReax::post_constructor()
+{
+ pertype_parameters(pertype_option);
+ if (dual_enabled)
+ error->all(FLERR,"Dual keyword only supported with fix qeq/reax/omp");
+}
+
+/* ---------------------------------------------------------------------- */
+
int FixQEqReax::setmask()
{
int mask = 0;
@@ -165,11 +189,9 @@ void FixQEqReax::pertype_parameters(char *arg)
{
if (strcmp(arg,"reax/c") == 0) {
reaxflag = 1;
- Pair *pair = force->pair_match("reax/c",1);
- if (pair == NULL)
- pair = force->pair_match("reax/c/kk",1);
-
+ Pair *pair = force->pair_match("reax/c",0);
if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/reax");
+
int tmp;
chi = (double *) pair->extract("chi",tmp);
eta = (double *) pair->extract("eta",tmp);
@@ -227,10 +249,14 @@ void FixQEqReax::allocate_storage()
memory->create(b_prc,nmax,"qeq:b_prc");
memory->create(b_prm,nmax,"qeq:b_prm");
- memory->create(p,nmax,"qeq:p");
- memory->create(q,nmax,"qeq:q");
- memory->create(r,nmax,"qeq:r");
- memory->create(d,nmax,"qeq:d");
+ // dual CG support
+ int size = nmax;
+ if (dual_enabled) size*= 2;
+
+ memory->create(p,size,"qeq:p");
+ memory->create(q,size,"qeq:q");
+ memory->create(r,size,"qeq:r");
+ memory->create(d,size,"qeq:d");
}
/* ---------------------------------------------------------------------- */
@@ -271,7 +297,7 @@ void FixQEqReax::allocate_matrix()
int mincap;
double safezone;
- if( reaxflag ) {
+ if (reaxflag) {
mincap = reaxc->system->mincap;
safezone = reaxc->system->safezone;
} else {
@@ -280,7 +306,7 @@ void FixQEqReax::allocate_matrix()
}
n = atom->nlocal;
- n_cap = MAX( (int)(n * safezone), mincap );
+ n_cap = MAX( (int)(n * safezone), mincap);
// determine the total space for the H matrix
@@ -295,11 +321,11 @@ void FixQEqReax::allocate_matrix()
}
m = 0;
- for( ii = 0; ii < inum; ii++ ) {
+ for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
m += numneigh[i];
}
- m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS );
+ m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS);
H.n = n_cap;
H.m = m_cap;
@@ -331,18 +357,12 @@ void FixQEqReax::reallocate_matrix()
void FixQEqReax::init()
{
- if (!atom->q_flag) error->all(FLERR,"Fix qeq/reax requires atom attribute q");
+ if (!atom->q_flag)
+ error->all(FLERR,"Fix qeq/reax requires atom attribute q");
ngroup = group->count(igroup);
if (ngroup == 0) error->all(FLERR,"Fix qeq/reax group has no atoms");
- /*
- if (reaxc)
- if (ngroup != reaxc->ngroup)
- error->all(FLERR,"Fix qeq/reax group and pair reax/c have "
- "different numbers of atoms");
- */
-
// need a half neighbor list w/ Newton off and ghost neighbors
// built whenever re-neighboring occurs
@@ -377,9 +397,9 @@ void FixQEqReax::init_shielding()
if (shld == NULL)
memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
- for( i = 1; i <= ntypes; ++i )
- for( j = 1; j <= ntypes; ++j )
- shld[i][j] = pow( gamma[i] * gamma[j], -1.5 );
+ for (i = 1; i <= ntypes; ++i)
+ for (j = 1; j <= ntypes; ++j)
+ shld[i][j] = pow( gamma[i] * gamma[j], -1.5);
}
/* ---------------------------------------------------------------------- */
@@ -395,21 +415,21 @@ void FixQEqReax::init_taper()
else if (swb < 5 && comm->me == 0)
error->warning(FLERR,"Fix qeq/reax has very low Taper radius cutoff");
- d7 = pow( swb - swa, 7 );
- swa2 = SQR( swa );
- swa3 = CUBE( swa );
- swb2 = SQR( swb );
- swb3 = CUBE( swb );
+ d7 = pow( swb - swa, 7);
+ swa2 = SQR( swa);
+ swa3 = CUBE( swa);
+ swb2 = SQR( swb);
+ swb3 = CUBE( swb);
Tap[7] = 20.0 / d7;
Tap[6] = -70.0 * (swa + swb) / d7;
Tap[5] = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7;
- Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7;
- Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
+ Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7;
+ Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;
Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
Tap[1] = 140.0 * swa3 * swb3 / d7;
Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
- 7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
+ 7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;
}
/* ---------------------------------------------------------------------- */
@@ -437,6 +457,13 @@ void FixQEqReax::setup_pre_force_respa(int vflag, int ilevel)
/* ---------------------------------------------------------------------- */
+void FixQEqReax::min_setup_pre_force(int vflag)
+{
+ setup_pre_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
void FixQEqReax::init_storage()
{
int NN;
@@ -446,7 +473,7 @@ void FixQEqReax::init_storage()
else
NN = list->inum + list->gnum;
- for( int i = 0; i < NN; i++ ) {
+ for (int i = 0; i < NN; i++) {
Hdia_inv[i] = 1. / eta[atom->type[i]];
b_s[i] = -chi[atom->type[i]];
b_t[i] = -1.0;
@@ -463,7 +490,7 @@ void FixQEqReax::pre_force(int vflag)
double t_start, t_end;
if (update->ntimestep % nevery) return;
- if( comm->me == 0 ) t_start = MPI_Wtime();
+ if (comm->me == 0) t_start = MPI_Wtime();
n = atom->nlocal;
N = atom->nlocal + atom->nghost;
@@ -471,16 +498,19 @@ void FixQEqReax::pre_force(int vflag)
// grow arrays if necessary
// need to be atom->nmax in length
- if( atom->nmax > nmax ) reallocate_storage();
- if( n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE )
+ if (atom->nmax > nmax) reallocate_storage();
+ if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
reallocate_matrix();
init_matvec();
- matvecs = CG(b_s, s); // CG on s - parallel
- matvecs += CG(b_t, t); // CG on t - parallel
+
+ matvecs_s = CG(b_s, s); // CG on s - parallel
+ matvecs_t = CG(b_t, t); // CG on t - parallel
+ matvecs = matvecs_s + matvecs_t;
+
calculate_Q();
- if( comm->me == 0 ) {
+ if (comm->me == 0) {
t_end = MPI_Wtime();
qeq_time = t_end - t_start;
}
@@ -518,7 +548,7 @@ void FixQEqReax::init_matvec()
ilist = list->ilist;
}
- for( ii = 0; ii < nn; ++ii ) {
+ for (ii = 0; ii < nn; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit) {
@@ -533,7 +563,7 @@ void FixQEqReax::init_matvec()
/* quadratic extrapolation for s & t from previous solutions */
//s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
- t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] );
+ t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]);
/* cubic extrapolation for s & t from previous solutions */
s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
@@ -553,12 +583,12 @@ void FixQEqReax::compute_H()
{
int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
int i, j, ii, jj, flag;
- double **x, SMALL = 0.0001;
double dx, dy, dz, r_sqr;
+ const double SMALL = 0.0001;
int *type = atom->type;
tagint *tag = atom->tag;
- x = atom->x;
+ double **x = atom->x;
int *mask = atom->mask;
if (reaxc) {
@@ -576,14 +606,14 @@ void FixQEqReax::compute_H()
// fill in the H matrix
m_fill = 0;
r_sqr = 0;
- for( ii = 0; ii < inum; ii++ ) {
+ for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (mask[i] & groupbit) {
jlist = firstneigh[i];
jnum = numneigh[i];
H.firstnbr[i] = m_fill;
- for( jj = 0; jj < jnum; jj++ ) {
+ for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
dx = x[j][0] - x[i][0];
@@ -605,9 +635,9 @@ void FixQEqReax::compute_H()
}
}
- if( flag ) {
+ if (flag) {
H.jlist[m_fill] = j;
- H.val[m_fill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]] );
+ H.val[m_fill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]]);
m_fill++;
}
}
@@ -618,7 +648,7 @@ void FixQEqReax::compute_H()
if (m_fill >= H.m) {
char str[128];
sprintf(str,"H matrix size has been exceeded: m_fill=%d H.m=%d\n",
- m_fill, H.m );
+ m_fill, H.m);
error->warning(FLERR,str);
error->all(FLERR,"Fix qeq/reax has insufficient QEq matrix size");
}
@@ -626,7 +656,7 @@ void FixQEqReax::compute_H()
/* ---------------------------------------------------------------------- */
-double FixQEqReax::calculate_H( double r, double gamma )
+double FixQEqReax::calculate_H( double r, double gamma)
{
double Taper, denom;
@@ -646,7 +676,7 @@ double FixQEqReax::calculate_H( double r, double gamma )
/* ---------------------------------------------------------------------- */
-int FixQEqReax::CG( double *b, double *x )
+int FixQEqReax::CG( double *b, double *x)
{
int i, j, imax;
double tmp, alpha, beta, b_norm;
@@ -665,21 +695,21 @@ int FixQEqReax::CG( double *b, double *x )
imax = 200;
pack_flag = 1;
- sparse_matvec( &H, x, q );
- comm->reverse_comm_fix( this ); //Coll_Vector( q );
+ sparse_matvec( &H, x, q);
+ comm->reverse_comm_fix(this); //Coll_Vector( q );
- vector_sum( r , 1., b, -1., q, nn );
+ vector_sum( r , 1., b, -1., q, nn);
- for( jj = 0; jj < nn; ++jj ) {
+ for (jj = 0; jj < nn; ++jj) {
j = ilist[jj];
if (atom->mask[j] & groupbit)
d[j] = r[j] * Hdia_inv[j]; //pre-condition
}
- b_norm = parallel_norm( b, nn );
+ b_norm = parallel_norm( b, nn);
sig_new = parallel_dot( r, d, nn);
- for( i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i ) {
+ for (i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i) {
comm->forward_comm_fix(this); //Dist_vector( d );
sparse_matvec( &H, d, q );
comm->reverse_comm_fix(this); //Coll_vector( q );
@@ -691,7 +721,7 @@ int FixQEqReax::CG( double *b, double *x )
vector_add( r, -alpha, q, nn );
// pre-conditioning
- for( jj = 0; jj < nn; ++jj ) {
+ for (jj = 0; jj < nn; ++jj) {
j = ilist[jj];
if (atom->mask[j] & groupbit)
p[j] = r[j] * Hdia_inv[j];
@@ -702,7 +732,6 @@ int FixQEqReax::CG( double *b, double *x )
beta = sig_new / sig_old;
vector_sum( d, 1., p, beta, d, nn );
-
}
if (i >= imax && comm->me == 0) {
@@ -718,7 +747,7 @@ int FixQEqReax::CG( double *b, double *x )
/* ---------------------------------------------------------------------- */
-void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b )
+void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b)
{
int i, j, itr_j;
int nn, NN, ii;
@@ -734,22 +763,22 @@ void FixQEqReax::sparse_matvec( sparse_matrix *A, double *x, double *b )
ilist = list->ilist;
}
- for( ii = 0; ii < nn; ++ii ) {
+ for (ii = 0; ii < nn; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit)
b[i] = eta[ atom->type[i] ] * x[i];
}
- for( ii = nn; ii < NN; ++ii ) {
+ for (ii = nn; ii < NN; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit)
b[i] = 0;
}
- for( ii = 0; ii < nn; ++ii ) {
+ for (ii = 0; ii < nn; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit) {
- for( itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+ for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
j = A->jlist[itr_j];
b[i] += A->val[itr_j] * x[j];
b[j] += A->val[itr_j] * x[i];
@@ -778,17 +807,17 @@ void FixQEqReax::calculate_Q()
ilist = list->ilist;
}
- s_sum = parallel_vector_acc( s, nn );
+ s_sum = parallel_vector_acc( s, nn);
t_sum = parallel_vector_acc( t, nn);
u = s_sum / t_sum;
- for( ii = 0; ii < nn; ++ii ) {
+ for (ii = 0; ii < nn; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit) {
q[i] = s[i] - u * t[i];
/* backup s & t */
- for( k = 4; k > 0; --k ) {
+ for (k = 4; k > 0; --k) {
s_hist[i][k] = s_hist[i][k-1];
t_hist[i][k] = t_hist[i][k-1];
}
@@ -798,7 +827,7 @@ void FixQEqReax::calculate_Q()
}
pack_flag = 4;
- comm->forward_comm_fix( this ); //Dist_vector( atom->q );
+ comm->forward_comm_fix(this); //Dist_vector( atom->q );
}
/* ---------------------------------------------------------------------- */
@@ -808,15 +837,23 @@ int FixQEqReax::pack_forward_comm(int n, int *list, double *buf,
{
int m;
- if( pack_flag == 1)
+ if (pack_flag == 1)
for(m = 0; m < n; m++) buf[m] = d[list[m]];
- else if( pack_flag == 2 )
+ else if (pack_flag == 2)
for(m = 0; m < n; m++) buf[m] = s[list[m]];
- else if( pack_flag == 3 )
+ else if (pack_flag == 3)
for(m = 0; m < n; m++) buf[m] = t[list[m]];
- else if( pack_flag == 4 )
+ else if (pack_flag == 4)
for(m = 0; m < n; m++) buf[m] = atom->q[list[m]];
-
+ else if (pack_flag == 5) {
+ m = 0;
+ for(int i = 0; i < n; i++) {
+ int j = 2 * list[i];
+ buf[m++] = d[j ];
+ buf[m++] = d[j+1];
+ }
+ return m;
+ }
return n;
}
@@ -826,14 +863,23 @@ void FixQEqReax::unpack_forward_comm(int n, int first, double *buf)
{
int i, m;
- if( pack_flag == 1)
+ if (pack_flag == 1)
for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m];
- else if( pack_flag == 2)
+ else if (pack_flag == 2)
for(m = 0, i = first; m < n; m++, i++) s[i] = buf[m];
- else if( pack_flag == 3)
+ else if (pack_flag == 3)
for(m = 0, i = first; m < n; m++, i++) t[i] = buf[m];
- else if( pack_flag == 4)
+ else if (pack_flag == 4)
for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m];
+ else if (pack_flag == 5) {
+ int last = first + n;
+ m = 0;
+ for(i = first; i < last; i++) {
+ int j = 2 * i;
+ d[j ] = buf[m++];
+ d[j+1] = buf[m++];
+ }
+ }
}
/* ---------------------------------------------------------------------- */
@@ -841,15 +887,35 @@ void FixQEqReax::unpack_forward_comm(int n, int first, double *buf)
int FixQEqReax::pack_reverse_comm(int n, int first, double *buf)
{
int i, m;
- for(m = 0, i = first; m < n; m++, i++) buf[m] = q[i];
- return n;
+ if (pack_flag == 5) {
+ m = 0;
+ int last = first + n;
+ for(i = first; i < last; i++) {
+ int indxI = 2 * i;
+ buf[m++] = q[indxI ];
+ buf[m++] = q[indxI+1];
+ }
+ return m;
+ } else {
+ for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i];
+ return n;
+ }
}
/* ---------------------------------------------------------------------- */
void FixQEqReax::unpack_reverse_comm(int n, int *list, double *buf)
{
- for(int m = 0; m < n; m++) q[list[m]] += buf[m];
+ if (pack_flag == 5) {
+ int m = 0;
+ for(int i = 0; i < n; i++) {
+ int indxI = 2 * list[i];
+ q[indxI ] += buf[m++];
+ q[indxI+1] += buf[m++];
+ }
+ } else {
+ for (int m = 0; m < n; m++) q[list[m]] += buf[m];
+ }
}
/* ----------------------------------------------------------------------
@@ -866,6 +932,9 @@ double FixQEqReax::memory_usage()
bytes += m_cap * sizeof(int);
bytes += m_cap * sizeof(double);
+ if (dual_enabled)
+ bytes += atom->nmax*4 * sizeof(double); // double size for q, d, r, and p
+
return bytes;
}
@@ -915,7 +984,7 @@ int FixQEqReax::unpack_exchange(int nlocal, double *buf)
/* ---------------------------------------------------------------------- */
-double FixQEqReax::parallel_norm( double *v, int n )
+double FixQEqReax::parallel_norm( double *v, int n)
{
int i;
double my_sum, norm_sqr;
@@ -930,15 +999,15 @@ double FixQEqReax::parallel_norm( double *v, int n )
my_sum = 0.0;
norm_sqr = 0.0;
- for( ii = 0; ii < n; ++ii ) {
+ for (ii = 0; ii < n; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit)
- my_sum += SQR( v[i] );
+ my_sum += SQR( v[i]);
}
- MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
+ MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world);
- return sqrt( norm_sqr );
+ return sqrt( norm_sqr);
}
/* ---------------------------------------------------------------------- */
@@ -958,20 +1027,20 @@ double FixQEqReax::parallel_dot( double *v1, double *v2, int n)
my_dot = 0.0;
res = 0.0;
- for( ii = 0; ii < n; ++ii ) {
+ for (ii = 0; ii < n; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit)
my_dot += v1[i] * v2[i];
}
- MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world );
+ MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world);
return res;
}
/* ---------------------------------------------------------------------- */
-double FixQEqReax::parallel_vector_acc( double *v, int n )
+double FixQEqReax::parallel_vector_acc( double *v, int n)
{
int i;
double my_acc, res;
@@ -986,13 +1055,13 @@ double FixQEqReax::parallel_vector_acc( double *v, int n )
my_acc = 0.0;
res = 0.0;
- for( ii = 0; ii < n; ++ii ) {
+ for (ii = 0; ii < n; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit)
my_acc += v[i];
}
- MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world );
+ MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world);
return res;
}
@@ -1000,7 +1069,7 @@ double FixQEqReax::parallel_vector_acc( double *v, int n )
/* ---------------------------------------------------------------------- */
void FixQEqReax::vector_sum( double* dest, double c, double* v,
- double d, double* y, int k )
+ double d, double* y, int k)
{
int kk;
int *ilist;
@@ -1010,7 +1079,7 @@ void FixQEqReax::vector_sum( double* dest, double c, double* v,
else
ilist = list->ilist;
- for( --k; k>=0; --k ) {
+ for (--k; k>=0; --k) {
kk = ilist[k];
if (atom->mask[kk] & groupbit)
dest[kk] = c * v[kk] + d * y[kk];
@@ -1019,7 +1088,7 @@ void FixQEqReax::vector_sum( double* dest, double c, double* v,
/* ---------------------------------------------------------------------- */
-void FixQEqReax::vector_add( double* dest, double c, double* v, int k )
+void FixQEqReax::vector_add( double* dest, double c, double* v, int k)
{
int kk;
int *ilist;
@@ -1029,10 +1098,9 @@ void FixQEqReax::vector_add( double* dest, double c, double* v, int k )
else
ilist = list->ilist;
- for( --k; k>=0; --k ) {
+ for (--k; k>=0; --k) {
kk = ilist[k];
if (atom->mask[kk] & groupbit)
dest[kk] += c * v[kk];
}
-
}
diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/USER-REAXC/fix_qeq_reax.h
index 7c3e8a8f96180e6354c0ac92bcbe14aaf696e431..19efcd2b03417a8a9ddc052c3f527939743a4a9b 100644
--- a/src/USER-REAXC/fix_qeq_reax.h
+++ b/src/USER-REAXC/fix_qeq_reax.h
@@ -39,15 +39,17 @@ class FixQEqReax : public Fix {
FixQEqReax(class LAMMPS *, int, char **);
~FixQEqReax();
int setmask();
- void init();
+ virtual void post_constructor();
+ virtual void init();
void init_list(int,class NeighList *);
- void init_storage();
+ virtual void init_storage();
void setup_pre_force(int);
- void pre_force(int);
+ virtual void pre_force(int);
void setup_pre_force_respa(int, int);
void pre_force_respa(int, int, int);
+ void min_setup_pre_force(int);
void min_pre_force(int);
int matvecs;
@@ -99,25 +101,26 @@ class FixQEqReax : public Fix {
//double **h;
//double *hc, *hs;
- void pertype_parameters(char*);
+ char *pertype_option; // argument to determine how per-type info is obtained
+ virtual void pertype_parameters(char*);
void init_shielding();
void init_taper();
- void allocate_storage();
- void deallocate_storage();
+ virtual void allocate_storage();
+ virtual void deallocate_storage();
void reallocate_storage();
- void allocate_matrix();
+ virtual void allocate_matrix();
void deallocate_matrix();
void reallocate_matrix();
- void init_matvec();
+ virtual void init_matvec();
void init_H();
- void compute_H();
+ virtual void compute_H();
double calculate_H(double,double);
- void calculate_Q();
+ virtual void calculate_Q();
- int CG(double*,double*);
+ virtual int CG(double*,double*);
//int GMRES(double*,double*);
- void sparse_matvec(sparse_matrix*,double*,double*);
+ virtual void sparse_matvec(sparse_matrix*,double*,double*);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
@@ -129,12 +132,16 @@ class FixQEqReax : public Fix {
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
- double parallel_norm( double*, int );
- double parallel_dot( double*, double*, int );
- double parallel_vector_acc( double*, int );
+ virtual double parallel_norm( double*, int );
+ virtual double parallel_dot( double*, double*, int );
+ virtual double parallel_vector_acc( double*, int );
- void vector_sum(double*,double,double*,double,double*,int);
- void vector_add(double*, double, double*,int);
+ virtual void vector_sum(double*,double,double*,double,double*,int);
+ virtual void vector_add(double*, double, double*,int);
+
+ // dual CG support
+ int dual_enabled; // 0: Original, separate s & t optimization; 1: dual optimization
+ int matvecs_s, matvecs_t; // Iteration count for each system
};
}
diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h
index e51a94e4a9512e9345f26e3bfa8bc32236197a41..0e173f5ecefdf221cbfe7038222e370a2db057f8 100644
--- a/src/USER-REAXC/fix_reaxc.h
+++ b/src/USER-REAXC/fix_reaxc.h
@@ -36,6 +36,7 @@ namespace LAMMPS_NS {
class FixReaxC : public Fix {
friend class PairReaxC;
+ friend class PairReaxCOMP;
public:
FixReaxC(class LAMMPS *,int, char **);
diff --git a/src/USER-REAXC/fix_reaxc_bonds.cpp b/src/USER-REAXC/fix_reaxc_bonds.cpp
index fe830b508e432c1f4b74228ad1757059eab083f3..09ca132635e83fde5bd95608a37db3fa71838d86 100644
--- a/src/USER-REAXC/fix_reaxc_bonds.cpp
+++ b/src/USER-REAXC/fix_reaxc_bonds.cpp
@@ -121,12 +121,9 @@ void FixReaxCBonds::setup(int vflag)
void FixReaxCBonds::init()
{
- reaxc = (PairReaxC *) force->pair_match("reax/c",1);
- if (reaxc == NULL)
- reaxc = (PairReaxC *) force->pair_match("reax/c/kk",1);
-
+ reaxc = (PairReaxC *) force->pair_match("reax/c",0);
if (reaxc == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without "
- "pair_style reax/c");
+ "pair_style reax/c, reax/c/kk, or reax/c/omp");
}
diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp
index 4e57dd1c4bdcf469db81500f9b4f53368c7a7777..df28a34fe884bbe28a02f5c6058cccf53e521fbf 100644
--- a/src/USER-REAXC/fix_reaxc_species.cpp
+++ b/src/USER-REAXC/fix_reaxc_species.cpp
@@ -13,7 +13,7 @@
/* ----------------------------------------------------------------------
Contributing authors: Ray Shan (Sandia, tnshan@sandia.gov)
- Oleg Sergeev (VNIIA, sergeev@vniia.ru)
+ Oleg Sergeev (VNIIA, sergeev@vniia.ru)
------------------------------------------------------------------------- */
#include <stdlib.h>
@@ -68,7 +68,7 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) :
nrepeat = atoi(arg[4]);
global_freq = nfreq = atoi(arg[5]);
- comm_forward = 5;
+ comm_forward = 4;
if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0)
error->all(FLERR,"Illegal fix reax/c/species command");
@@ -133,12 +133,10 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) :
}
x0 = NULL;
- PBCconnected = NULL;
clusterID = NULL;
int ntmp = 1;
memory->create(x0,ntmp,"reax/c/species:x0");
- memory->create(PBCconnected,ntmp,"reax/c/species:PBCconnected");
memory->create(clusterID,ntmp,"reax/c/species:clusterID");
vector_atom = clusterID;
@@ -182,35 +180,35 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) :
jtype = atoi(arg[iarg+2]);
bo_cut = atof(arg[iarg+3]);
if (itype > ntypes || jtype > ntypes)
- error->all(FLERR,"Illegal fix reax/c/species command");
+ error->all(FLERR,"Illegal fix reax/c/species command");
if (itype <= 0 || jtype <= 0)
- error->all(FLERR,"Illegal fix reax/c/species command");
+ error->all(FLERR,"Illegal fix reax/c/species command");
if (bo_cut > 1.0 || bo_cut < 0.0)
- error->all(FLERR,"Illegal fix reax/c/species command");
+ error->all(FLERR,"Illegal fix reax/c/species command");
BOCut[itype][jtype] = bo_cut;
BOCut[jtype][itype] = bo_cut;
iarg += 4;
- // modify element type names
+ // modify element type names
} else if (strcmp(arg[iarg],"element") == 0) {
if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix reax/c/species command");
eletype = (char**) malloc(ntypes*sizeof(char*));
for (int i = 0; i < ntypes; i ++) {
eletype[i] = (char*) malloc(2*sizeof(char));
- strcpy(eletype[i],arg[iarg+1+i]);
+ strcpy(eletype[i],arg[iarg+1+i]);
}
eleflag = 1;
iarg += ntypes + 1;
- // position of molecules
+ // position of molecules
} else if (strcmp(arg[iarg],"position") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix reax/c/species command");
posflag = 1;
posfreq = atoi(arg[iarg+1]);
if (posfreq < nfreq || (posfreq%nfreq != 0))
- error->all(FLERR,"Illegal fix reax/c/species command");
+ error->all(FLERR,"Illegal fix reax/c/species command");
filepos = new char[255];
strcpy(filepos,arg[iarg+2]);
@@ -221,8 +219,8 @@ FixReaxCSpecies::FixReaxCSpecies(LAMMPS *lmp, int narg, char **arg) :
pos = fopen(filepos, "w");
if (pos == NULL) error->one(FLERR,"Cannot open fix reax/c/species position file");
}
- singlepos_opened = 1;
- multipos = 0;
+ singlepos_opened = 1;
+ multipos = 0;
}
iarg += 3;
} else error->all(FLERR,"Illegal fix reax/c/species command");
@@ -251,7 +249,6 @@ FixReaxCSpecies::~FixReaxCSpecies()
memory->destroy(ele);
memory->destroy(BOCut);
memory->destroy(clusterID);
- memory->destroy(PBCconnected);
memory->destroy(x0);
memory->destroy(nd);
@@ -298,12 +295,9 @@ void FixReaxCSpecies::init()
if (atom->tag_enable == 0)
error->all(FLERR,"Cannot use fix reax/c/species unless atoms have IDs");
- reaxc = (PairReaxC *) force->pair_match("reax/c",1);
- if (reaxc == NULL)
- reaxc = (PairReaxC *) force->pair_match("reax/c/kk",1);
-
+ reaxc = (PairReaxC *) force->pair_match("reax/c",0);
if (reaxc == NULL) error->all(FLERR,"Cannot use fix reax/c/species without "
- "pair_style reax/c");
+ "pair_style reax/c, reax/c/kk, or reax/c/omp");
reaxc->fixspecies_flag = 1;
@@ -392,14 +386,14 @@ void FixReaxCSpecies::create_fix()
args[3] = tmparg[0];
args[4] = tmparg[1];
args[5] = tmparg[2];
- args[6] = (char *) "c_SPECATOM[1]"; // q, array_atoms[i][0]
- args[7] = (char *) "c_SPECATOM[2]"; // x, 1
- args[8] = (char *) "c_SPECATOM[3]"; // y, 2
- args[9] = (char *) "c_SPECATOM[4]"; // z, 3
- args[10] = (char *) "c_SPECATOM[5]"; // vx, 4
- args[11] = (char *) "c_SPECATOM[6]"; // vy, 5
- args[12] = (char *) "c_SPECATOM[7]"; // vz, 6
- args[13] = (char *) "c_SPECATOM[8]"; // abo01, 7
+ args[6] = (char *) "c_SPECATOM[1]"; // q, array_atoms[i][0]
+ args[7] = (char *) "c_SPECATOM[2]"; // x, 1
+ args[8] = (char *) "c_SPECATOM[3]"; // y, 2
+ args[9] = (char *) "c_SPECATOM[4]"; // z, 3
+ args[10] = (char *) "c_SPECATOM[5]"; // vx, 4
+ args[11] = (char *) "c_SPECATOM[6]"; // vy, 5
+ args[12] = (char *) "c_SPECATOM[7]"; // vz, 6
+ args[13] = (char *) "c_SPECATOM[8]"; // abo01, 7
args[14] = (char *) "c_SPECATOM[9]";
args[15] = (char *) "c_SPECATOM[10]";
args[16] = (char *) "c_SPECATOM[11]";
@@ -461,16 +455,13 @@ void FixReaxCSpecies::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
if (atom->nmax > nmax) {
nmax = atom->nmax;
memory->destroy(x0);
- memory->destroy(PBCconnected);
memory->destroy(clusterID);
memory->create(x0,nmax,"reax/c/species:x0");
- memory->create(PBCconnected,nmax,"reax/c/species:PBCconnected");
memory->create(clusterID,nmax,"reax/c/species:clusterID");
vector_atom = clusterID;
}
for (int i = 0; i < nmax; i++) {
- PBCconnected[i] = 0;
x0[i].x = x0[i].y = x0[i].z = 0.0;
}
@@ -523,6 +514,8 @@ void FixReaxCSpecies::FindMolecule ()
int *ilist;
double bo_tmp,bo_cut;
double **spec_atom = f_SPECBOND->array_atom;
+ const double * const * const x = atom->x;
+ const int nlocal = atom->nlocal;
inum = reaxc->list->inum;
ilist = reaxc->list->ilist;
@@ -548,35 +541,32 @@ void FixReaxCSpecies::FindMolecule ()
done = 1;
for (ii = 0; ii < inum; ii++) {
- i = ilist[ii];
- if (!(mask[i] & groupbit)) continue;
+ i = ilist[ii];
+ if (!(mask[i] & groupbit)) continue;
- itype = atom->type[i];
+ itype = atom->type[i];
for (jj = 0; jj < MAXSPECBOND; jj++) {
- j = reaxc->tmpid[i][jj];
+ j = reaxc->tmpid[i][jj];
- if (j < i) continue;
- if (!(mask[j] & groupbit)) continue;
+ if ((j == 0) || (j < i)) continue;
+ if (!(mask[j] & groupbit)) continue;
- if (clusterID[i] == clusterID[j] && PBCconnected[i] == PBCconnected[j]
- && x0[i].x == x0[j].x && x0[i].y == x0[j].y && x0[i].z == x0[j].z) continue;
+ if (clusterID[i] == clusterID[j]
+ && x0[i].x == x0[j].x
+ && x0[i].y == x0[j].y
+ && x0[i].z == x0[j].z) continue;
jtype = atom->type[j];
- bo_cut = BOCut[itype][jtype];
- bo_tmp = spec_atom[i][jj+7];
+ bo_cut = BOCut[itype][jtype];
+ bo_tmp = spec_atom[i][jj+7];
- if (bo_tmp > bo_cut) {
+ if (bo_tmp > bo_cut) {
clusterID[i] = clusterID[j] = MIN(clusterID[i], clusterID[j]);
- PBCconnected[i] = PBCconnected[j] = MAX(PBCconnected[i], PBCconnected[j]);
x0[i] = x0[j] = chAnchor(x0[i], x0[j]);
- if ((fabs(spec_atom[i][1] - spec_atom[j][1]) > reaxc->control->bond_cut)
- || (fabs(spec_atom[i][2] - spec_atom[j][2]) > reaxc->control->bond_cut)
- || (fabs(spec_atom[i][3] - spec_atom[j][3]) > reaxc->control->bond_cut))
- PBCconnected[i] = PBCconnected[j] = 1;
- done = 0;
- }
- }
+ done = 0;
+ }
+ }
}
if (!done) change = 1;
if (done) break;
@@ -612,13 +602,13 @@ void FixReaxCSpecies::SortMolecule(int &Nmole)
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall && me == 0)
error->warning(FLERR,"Atom with cluster ID = 0 included in "
- "fix reax/c/species group");
+ "fix reax/c/species group");
MPI_Allreduce(&lo,&idlo,1,MPI_INT,MPI_MIN,world);
MPI_Allreduce(&hi,&idhi,1,MPI_INT,MPI_MAX,world);
if (idlo == ntotal)
if (me == 0)
error->warning(FLERR,"Atom with cluster ID = maxmol "
- "included in fix reax/c/species group");
+ "included in fix reax/c/species group");
int nlen = idhi - idlo + 1;
memory->create(molmap,nlen,"reax/c/species:molmap");
@@ -798,7 +788,7 @@ void FixReaxCSpecies::OpenPos()
*ptr = '\0';
if (padflag == 0)
sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
- filepos,ntimestep,ptr+1);
+ filepos,ntimestep,ptr+1);
else {
char bif[8],pad[16];
strcpy(bif,BIGINT_FORMAT);
@@ -838,11 +828,11 @@ void FixReaxCSpecies::WritePos(int Nmole, int Nspec)
if (me == 0) {
fprintf(pos,"Timestep " BIGINT_FORMAT " NMole %d NSpec %d xlo %f "
- "xhi %f ylo %f yhi %f zlo %f zhi %f\n",
- update->ntimestep,Nmole, Nspec,
- domain->boxlo[0],domain->boxhi[0],
- domain->boxlo[1],domain->boxhi[1],
- domain->boxlo[2],domain->boxhi[2]);
+ "xhi %f ylo %f yhi %f zlo %f zhi %f\n",
+ update->ntimestep,Nmole, Nspec,
+ domain->boxlo[0],domain->boxhi[0],
+ domain->boxlo[1],domain->boxhi[1],
+ domain->boxlo[2],domain->boxhi[2]);
fprintf(pos,"ID\tAtom_Count\tType\tAve_q\t\tCoM_x\t\tCoM_y\t\tCoM_z\n");
}
@@ -865,22 +855,20 @@ void FixReaxCSpecies::WritePos(int Nmole, int Nspec)
if (cid == m) {
itype = atom->type[i]-1;
Name[itype] ++;
- count ++;
- avq += spec_atom[i][0];
- if (PBCconnected[i]) {
- if ((x0[i].x - spec_atom[i][1]) > halfbox[0])
- spec_atom[i][1] += box[0];
- if ((spec_atom[i][1] - x0[i].x) > halfbox[0])
- spec_atom[i][1] -= box[0];
- if ((x0[i].y - spec_atom[i][2]) > halfbox[1])
- spec_atom[i][2] += box[1];
- if ((spec_atom[i][2] - x0[i].y) > halfbox[1])
- spec_atom[i][2] -= box[1];
- if ((x0[i].z - spec_atom[i][3]) > halfbox[2])
- spec_atom[i][3] += box[2];
- if ((spec_atom[i][3] - x0[i].z) > halfbox[2])
- spec_atom[i][3] -= box[2];
- }
+ count ++;
+ avq += spec_atom[i][0];
+ if ((x0[i].x - spec_atom[i][1]) > halfbox[0])
+ spec_atom[i][1] += box[0];
+ if ((spec_atom[i][1] - x0[i].x) > halfbox[0])
+ spec_atom[i][1] -= box[0];
+ if ((x0[i].y - spec_atom[i][2]) > halfbox[1])
+ spec_atom[i][2] += box[1];
+ if ((spec_atom[i][2] - x0[i].y) > halfbox[1])
+ spec_atom[i][2] -= box[1];
+ if ((x0[i].z - spec_atom[i][3]) > halfbox[2])
+ spec_atom[i][3] += box[2];
+ if ((spec_atom[i][3] - x0[i].z) > halfbox[2])
+ spec_atom[i][3] -= box[2];
for (n = 0; n < 3; n++)
avx[n] += spec_atom[i][n+1];
}
@@ -914,17 +902,17 @@ void FixReaxCSpecies::WritePos(int Nmole, int Nspec)
if (count > 0) {
avq /= count;
for (k = 0; k < 3; k++) {
- avx[k] /= count;
+ avx[k] /= count;
if (avx[k] >= domain->boxhi[k])
avx[k] -= box[k];
if (avx[k] < domain->boxlo[k])
avx[k] += box[k];
- avx[k] -= domain->boxlo[k];
- avx[k] /= box[k];
+ avx[k] -= domain->boxlo[k];
+ avx[k] /= box[k];
}
fprintf(pos,"\t%.8f \t%.8f \t%.8f \t%.8f",
- avq,avx[0],avx[1],avx[2]);
+ avq,avx[0],avx[1],avx[2]);
}
fprintf(pos,"\n");
}
@@ -966,11 +954,10 @@ int FixReaxCSpecies::pack_forward_comm(int n, int *list, double *buf,
for (i = 0; i < n; i++) {
j = list[i];
buf[m] = clusterID[j];
- buf[m+1] = (double)PBCconnected[j];
- buf[m+2] = x0[j].x;
- buf[m+3] = x0[j].y;
- buf[m+4] = x0[j].z;
- m += 5;
+ buf[m+1] = x0[j].x;
+ buf[m+2] = x0[j].y;
+ buf[m+3] = x0[j].z;
+ m += 4;
}
return m;
}
@@ -985,11 +972,10 @@ void FixReaxCSpecies::unpack_forward_comm(int n, int first, double *buf)
last = first + n;
for (i = first; i < last; i++) {
clusterID[i] = buf[m];
- PBCconnected[i] = (int)buf[m+1];
- x0[i].x = buf[m+2];
- x0[i].y = buf[m+3];
- x0[i].z = buf[m+4];
- m += 5;
+ x0[i].x = buf[m+1];
+ x0[i].y = buf[m+2];
+ x0[i].z = buf[m+3];
+ m += 4;
}
}
@@ -999,7 +985,7 @@ double FixReaxCSpecies::memory_usage()
{
double bytes;
- bytes = 5*nmax*sizeof(double); // clusterID + PBCconnected + x0
+ bytes = 4*nmax*sizeof(double); // clusterID + x0
return bytes;
}
diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/USER-REAXC/fix_reaxc_species.h
index 563a10f39db3913a49abbf97cb28b63975b64d51..23a470fd0ac63a37862bd032d51e953c261db3f9 100644
--- a/src/USER-REAXC/fix_reaxc_species.h
+++ b/src/USER-REAXC/fix_reaxc_species.h
@@ -52,7 +52,6 @@ class FixReaxCSpecies : public Fix {
int Nmoltype, vector_nmole, vector_nspec;
int *Name, *MolName, *NMol, *nd, *MolType, *molmap;
double *clusterID;
- int *PBCconnected;
AtomCoord *x0;
double bg_cut;
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index d51b0fc2f8bb28b9516218daf1bb433948ef7b9b..bf3b2e44674b6ce5e325dfecf4cf2c28b07fdb3d 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -211,6 +211,9 @@ void PairReaxC::settings(int narg, char **arg)
control->thb_cutsq = 0.00001;
control->bg_cut = 0.3;
+ // Initialize for when omp style included
+ control->nthreads = 1;
+
out_control->write_steps = 0;
out_control->traj_method = 0;
strcpy( out_control->traj_title, "default_title" );
@@ -227,7 +230,7 @@ void PairReaxC::settings(int narg, char **arg)
system->mincap = MIN_CAP;
system->safezone = SAFE_ZONE;
system->saferzone = SAFER_ZONE;
-
+
// process optional keywords
int iarg = 1;
@@ -256,7 +259,7 @@ void PairReaxC::settings(int narg, char **arg)
system->safezone = force->numeric(FLERR,arg[iarg+1]);
if (system->safezone < 0.0)
error->all(FLERR,"Illegal pair_style reax/c safezone command");
- system->saferzone = system->safezone*1.2;
+ system->saferzone = system->safezone*1.2 + 0.2;
iarg += 2;
} else if (strcmp(arg[iarg],"mincap") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
@@ -457,6 +460,9 @@ void PairReaxC::setup( )
ReAllocate( system, control, data, workspace, &lists, mpi_data );
}
+
+ bigint local_ngroup = list->inum;
+ MPI_Allreduce( &local_ngroup, &ngroup, 1, MPI_LMP_BIGINT, MPI_SUM, world );
}
/* ---------------------------------------------------------------------- */
diff --git a/src/USER-REAXC/pair_reaxc.h b/src/USER-REAXC/pair_reaxc.h
index e3c9e63bdcf9ca4c8f18883c9b701d6d986afd01..91b44be66187347ba9de0544dfde165504c48fca 100644
--- a/src/USER-REAXC/pair_reaxc.h
+++ b/src/USER-REAXC/pair_reaxc.h
@@ -37,12 +37,18 @@ namespace LAMMPS_NS {
class PairReaxC : public Pair {
public:
+ PairReaxC(class LAMMPS *);
+ ~PairReaxC();
+ void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ virtual void init_style();
+ double init_one(int, int);
+ void *extract(const char *, int &);
int fixbond_flag, fixspecies_flag;
int **tmpid;
double **tmpbo,**tmpr;
- double *chi,*eta,*gamma;
- int *map;
control_params *control;
reax_system *system;
output_controls *out_control;
@@ -51,21 +57,16 @@ class PairReaxC : public Pair {
reax_list *lists;
mpi_datatypes *mpi_data;
- PairReaxC(class LAMMPS *);
- ~PairReaxC();
- void compute(int, int);
- void settings(int, char **);
- void coeff(int, char **);
- void init_style();
- double init_one(int, int);
- void *extract(const char *, int &);
+ bigint ngroup;
protected:
double cutmax;
int nelements; // # of unique elements
char **elements; // names of unique elements
+ int *map;
class FixReaxC *fix_reax;
+ double *chi,*eta,*gamma;
int qeqflag;
int setup_flag;
int firstwarn;
diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp
index 969912e082ed8e7419ded19ee33c0ded09587c80..0d9c51c87892e10c998f6740a4b84ccdebdf5ef8 100644
--- a/src/USER-REAXC/reaxc_allocate.cpp
+++ b/src/USER-REAXC/reaxc_allocate.cpp
@@ -31,6 +31,10 @@
#include "reaxc_tool_box.h"
#include "reaxc_vector.h"
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
/* allocate space for my_atoms
important: we cannot know the exact number of atoms that will fall into a
process's box throughout the whole simulation. therefore
@@ -49,6 +53,15 @@ int PreAllocate_Space( reax_system *system, control_params *control,
system->my_atoms = (reax_atom*)
scalloc( system->total_cap, sizeof(reax_atom), "my_atoms", comm );
+ // Nullify some arrays only used in omp styles
+ // Should be safe to do here since called in pair->setup();
+#ifdef LMP_USER_OMP
+ workspace->CdDeltaReduction = NULL;
+ workspace->forceReduction = NULL;
+ workspace->valence_angle_atom_myoffset = NULL;
+ workspace->my_ext_pressReduction = NULL;
+#endif
+
return SUCCESS;
}
@@ -174,13 +187,21 @@ void DeAllocate_Workspace( control_params *control, storage *workspace )
sfree( workspace->q2, "q2" );
sfree( workspace->p2, "p2" );
- /* integrator */
+ /* integrator storage */
sfree( workspace->v_const, "v_const" );
/* force related storage */
sfree( workspace->f, "f" );
sfree( workspace->CdDelta, "CdDelta" );
+ /* reductions */
+#ifdef LMP_USER_OMP
+ if(workspace->CdDeltaReduction) sfree( workspace->CdDeltaReduction, "cddelta_reduce" );
+ if(workspace->forceReduction) sfree( workspace->forceReduction, "f_reduce" );
+ if(workspace->valence_angle_atom_myoffset) sfree( workspace->valence_angle_atom_myoffset, "valence_angle_atom_myoffset");
+
+ if (control->virial && workspace->my_ext_pressReduction) sfree( workspace->my_ext_pressReduction, "ext_press_reduce");
+#endif
}
@@ -272,11 +293,25 @@ int Allocate_Workspace( reax_system *system, control_params *control,
/* integrator storage */
workspace->v_const = (rvec*) smalloc( local_rvec, "v_const", comm );
- // /* force related storage */
+ /* force related storage */
workspace->f = (rvec*) scalloc( total_cap, sizeof(rvec), "f", comm );
workspace->CdDelta = (double*)
scalloc( total_cap, sizeof(double), "CdDelta", comm );
+ // storage for reductions with multiple threads
+#ifdef LMP_USER_OMP
+ workspace->CdDeltaReduction = (double *) scalloc(sizeof(double), total_cap*control->nthreads,
+ "cddelta_reduce", comm);
+
+ workspace->forceReduction = (rvec *) scalloc(sizeof(rvec), total_cap*control->nthreads,
+ "forceReduction", comm);
+
+ workspace->valence_angle_atom_myoffset = (int *) scalloc(sizeof(int), total_cap, "valence_angle_atom_myoffset", comm);
+
+ if (control->virial)
+ workspace->my_ext_pressReduction = (rvec *) calloc(sizeof(rvec), control->nthreads);
+#endif
+
return SUCCESS;
}
@@ -334,12 +369,29 @@ static int Reallocate_Bonds_List( reax_system *system, reax_list *bonds,
}
*total_bonds = (int)(MAX( *total_bonds * safezone, mincap*MIN_BONDS ));
+#ifdef LMP_USER_OMP
+ for (i = 0; i < bonds->num_intrs; ++i)
+ sfree(bonds->select.bond_list[i].bo_data.CdboReduction, "CdboReduction");
+#endif
+
Delete_List( bonds, comm );
if(!Make_List(system->total_cap, *total_bonds, TYP_BOND, bonds, comm)) {
fprintf( stderr, "not enough space for bonds list. terminating!\n" );
MPI_Abort( comm, INSUFFICIENT_MEMORY );
}
+#ifdef LMP_USER_OMP
+#if defined(_OPENMP)
+ int nthreads = omp_get_num_threads();
+#else
+ int nthreads = 1;
+#endif
+
+ for (i = 0; i < bonds->num_intrs; ++i)
+ bonds->select.bond_list[i].bo_data.CdboReduction =
+ (double*) smalloc(sizeof(double)*nthreads, "CdboReduction", comm);
+#endif
+
return SUCCESS;
}
@@ -438,7 +490,7 @@ void ReAllocate( reax_system *system, control_params *control,
Reallocate_Bonds_List( system, (*lists)+BONDS, &num_bonds,
&est_3body, comm );
realloc->bonds = 0;
- realloc->num_3body = MAX( realloc->num_3body, est_3body );
+ realloc->num_3body = MAX( realloc->num_3body, est_3body ) * 2;
}
/* 3-body list */
diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/USER-REAXC/reaxc_control.cpp
index 4def41bc8c7c309f1f3c4c0a47e1d74a54f8a758..11a89020b80865ca553224c05eac93b9ae86802f 100644
--- a/src/USER-REAXC/reaxc_control.cpp
+++ b/src/USER-REAXC/reaxc_control.cpp
@@ -48,6 +48,7 @@ char Read_Control_File( char *control_file, control_params* control,
control->nsteps = 0;
control->dt = 0.25;
control->nprocs = 1;
+ control->nthreads = 1;
control->procs_by_dim[0] = 1;
control->procs_by_dim[1] = 1;
control->procs_by_dim[2] = 1;
diff --git a/src/USER-REAXC/reaxc_types.h b/src/USER-REAXC/reaxc_types.h
index b3e2f40f02d1dceb06b0434b84c55f8f052a5efd..547602feb488b6bbc12336fc9e1dfb708529f0c0 100644
--- a/src/USER-REAXC/reaxc_types.h
+++ b/src/USER-REAXC/reaxc_types.h
@@ -38,6 +38,40 @@
#include "sys/time.h"
#include <time.h>
+#if defined LMP_USER_OMP
+#define OMP_TIMING 1
+
+#ifdef OMP_TIMING
+// pkcoff timing fields
+enum {
+ COMPUTEINDEX=0,
+ COMPUTEWLINDEX,
+ COMPUTEBFINDEX,
+ COMPUTEQEQINDEX,
+ COMPUTENBFINDEX,
+ COMPUTEIFINDEX,
+ COMPUTETFINDEX,
+ COMPUTEBOINDEX,
+ COMPUTEBONDSINDEX,
+ COMPUTEATOMENERGYINDEX,
+ COMPUTEVALENCEANGLESBOINDEX,
+ COMPUTETORSIONANGLESBOINDEX,
+ COMPUTEHBONDSINDEX,
+ COMPUTECG1INDEX,
+ COMPUTECG2INDEX,
+ COMPUTECGCOMPUTEINDEX,
+ COMPUTECALCQINDEX,
+ COMPUTEINITMVINDEX,
+ COMPUTEMVCOMPINDEX,
+ LASTTIMINGINDEX
+};
+
+extern double ompTimingData[LASTTIMINGINDEX];
+extern int ompTimingCount[LASTTIMINGINDEX];
+extern int ompTimingCGCount[LASTTIMINGINDEX];
+#endif
+#endif
+
/************* SOME DEFS - crucial for reax_types.h *********/
#define LAMMPS_REAX
@@ -391,6 +425,7 @@ typedef struct
{
char sim_name[REAX_MAX_STR];
int nprocs;
+ int nthreads;
ivec procs_by_dim;
/* ensemble values:
0 : NVE
@@ -451,7 +486,7 @@ typedef struct
int lgflag;
int enobondsflag;
-
+
} control_params;
@@ -616,6 +651,7 @@ typedef struct{
double C1dbopi, C2dbopi, C3dbopi, C4dbopi;
double C1dbopi2, C2dbopi2, C3dbopi2, C4dbopi2;
rvec dBOp, dln_BOp_s, dln_BOp_pi, dln_BOp_pi2;
+ double *CdboReduction;
} bond_order_data;
typedef struct {
@@ -702,6 +738,13 @@ typedef struct
double *CdDelta; // coefficient of dDelta
rvec *f;
+ /* omp */
+ rvec *forceReduction;
+ rvec *my_ext_pressReduction;
+ double *CdDeltaReduction;
+ int *valence_angle_atom_myoffset;
+
+
reallocate_data realloc;
} storage;
diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp
index e97a1c751c323e4482d14477c1b76f75a448c2eb..cb7e3a4f23e54d1086b53bad14fba071c31e3dad 100644
--- a/src/USER-TALLY/compute_force_tally.cpp
+++ b/src/USER-TALLY/compute_force_tally.cpp
@@ -44,8 +44,7 @@ ComputeForceTally::ComputeForceTally(LAMMPS *lmp, int narg, char **arg) :
extscalar = 1;
peflag = 1; // we need Pair::ev_tally() to be run
- did_compute = 0;
- invoked_peratom = invoked_scalar = -1;
+ did_setup = invoked_peratom = invoked_scalar = -1;
nmax = -1;
fatom = NULL;
vector = new double[size_peratom_cols];
@@ -69,55 +68,50 @@ void ComputeForceTally::init()
else
force->pair->add_tally_callback(this);
- if (force->pair->single_enable == 0 || force->pair->manybody_flag)
- error->warning(FLERR,"Compute force/tally used with incompatible pair style");
+ if (comm->me == 0) {
+ if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+ error->warning(FLERR,"Compute force/tally used with incompatible pair style");
- if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
- || force->improper || force->kspace))
- error->warning(FLERR,"Compute force/tally only called from pair style");
-
- did_compute = -1;
+ if (force->bond || force->angle || force->dihedral
+ || force->improper || force->kspace)
+ error->warning(FLERR,"Compute force/tally only called from pair style");
+ }
+ did_setup = -1;
}
-
/* ---------------------------------------------------------------------- */
-void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton,
- double, double, double fpair,
- double dx, double dy, double dz)
+
+void ComputeForceTally::pair_setup_callback(int, int)
{
const int ntotal = atom->nlocal + atom->nghost;
- const int * const mask = atom->mask;
- // do setup work that needs to be done only once per timestep
+ // grow per-atom storage, if needed
- if (did_compute != update->ntimestep) {
- did_compute = update->ntimestep;
+ if (atom->nmax > nmax) {
+ memory->destroy(fatom);
+ nmax = atom->nmax;
+ memory->create(fatom,nmax,size_peratom_cols,"force/tally:fatom");
+ array_atom = fatom;
+ }
- // grow local force array if necessary
- // needs to be atom->nmax in length
+ // clear storage
- if (atom->nmax > nmax) {
- memory->destroy(fatom);
- nmax = atom->nmax;
- memory->create(fatom,nmax,size_peratom_cols,"force/tally:fatom");
- array_atom = fatom;
- }
+ for (int i=0; i < ntotal; ++i)
+ for (int j=0; j < size_peratom_cols; ++j)
+ fatom[i][j] = 0.0;
- // clear storage as needed
+ for (int i=0; i < size_peratom_cols; ++i)
+ vector[i] = ftotal[i] = 0.0;
- if (newton) {
- for (int i=0; i < ntotal; ++i)
- for (int j=0; j < size_peratom_cols; ++j)
- fatom[i][j] = 0.0;
- } else {
- for (int i=0; i < atom->nlocal; ++i)
- for (int j=0; j < size_peratom_cols; ++j)
- fatom[i][j] = 0.0;
- }
+ did_setup = update->ntimestep;
+}
- for (int i=0; i < size_peratom_cols; ++i)
- vector[i] = ftotal[i] = 0.0;
- }
+/* ---------------------------------------------------------------------- */
+void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton,
+ double, double, double fpair,
+ double dx, double dy, double dz)
+{
+ const int * const mask = atom->mask;
if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
|| ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
@@ -181,7 +175,8 @@ void ComputeForceTally::unpack_reverse_comm(int n, int *list, double *buf)
double ComputeForceTally::compute_scalar()
{
invoked_scalar = update->ntimestep;
- if ((did_compute != invoked_scalar) || (update->eflag_global != invoked_scalar))
+ if ((did_setup != invoked_scalar)
+ || (update->eflag_global != invoked_scalar))
error->all(FLERR,"Energy was not tallied on needed timestep");
// sum accumulated forces across procs
@@ -197,7 +192,8 @@ double ComputeForceTally::compute_scalar()
void ComputeForceTally::compute_peratom()
{
invoked_peratom = update->ntimestep;
- if ((did_compute != invoked_peratom) || (update->eflag_global != invoked_peratom))
+ if ((did_setup != invoked_peratom)
+ || (update->eflag_global != invoked_peratom))
error->all(FLERR,"Energy was not tallied on needed timestep");
// collect contributions from ghost atoms
@@ -205,6 +201,7 @@ void ComputeForceTally::compute_peratom()
if (force->newton_pair) {
comm->reverse_comm_compute(this);
+ // clear out ghost atom data after it has been collected to local atoms
const int nall = atom->nlocal + atom->nghost;
for (int i = atom->nlocal; i < nall; ++i)
for (int j = 0; j < size_peratom_cols; ++j)
diff --git a/src/USER-TALLY/compute_force_tally.h b/src/USER-TALLY/compute_force_tally.h
index 0f7bc35a6d7ab774e3ef7574abb64bcf66fbdc6d..ae2f06a096f0516e513c0102693b0338039c3961 100644
--- a/src/USER-TALLY/compute_force_tally.h
+++ b/src/USER-TALLY/compute_force_tally.h
@@ -39,12 +39,12 @@ class ComputeForceTally : public Compute {
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
+ void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int,
double, double, double,
double, double, double);
-
private:
- bigint did_compute;
+ bigint did_setup;
int nmax,igroup2,groupbit2;
double **fatom;
double ftotal[3];
diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp
index 48cad538d5e09d5f9e32eff23ce3cbf02fc43afd..65f57b7678096e5a066f3710a54f2c4f70faedd3 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.cpp
+++ b/src/USER-TALLY/compute_heat_flux_tally.cpp
@@ -43,12 +43,13 @@ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) :
size_vector = 6;
peflag = 1; // we need Pair::ev_tally() to be run
- did_compute = 0;
+ did_setup = 0;
invoked_peratom = invoked_scalar = -1;
nmax = -1;
stress = NULL;
eatom = NULL;
vector = new double[size_vector];
+ heatj = new double[size_vector];
}
/* ---------------------------------------------------------------------- */
@@ -56,6 +57,9 @@ ComputeHeatFluxTally::ComputeHeatFluxTally(LAMMPS *lmp, int narg, char **arg) :
ComputeHeatFluxTally::~ComputeHeatFluxTally()
{
if (force && force->pair) force->pair->del_tally_callback(this);
+ memory->destroy(stress);
+ memory->destroy(eatom);
+ delete[] heatj;
delete[] vector;
}
@@ -68,70 +72,56 @@ void ComputeHeatFluxTally::init()
else
force->pair->add_tally_callback(this);
- if (force->pair->single_enable == 0 || force->pair->manybody_flag)
- error->warning(FLERR,"Compute heat/flux/tally used with incompatible pair style");
+ if (comm->me == 0) {
+ if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+ error->warning(FLERR,"Compute heat/flux/tally used with incompatible pair style");
- if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
- || force->improper || force->kspace))
- error->warning(FLERR,"Compute heat/flux/tally only called from pair style");
-
- did_compute = -1;
+ if (force->bond || force->angle || force->dihedral
+ || force->improper || force->kspace)
+ error->warning(FLERR,"Compute heat/flux/tally only called from pair style");
+ }
+ did_setup = -1;
}
-
/* ---------------------------------------------------------------------- */
-void ComputeHeatFluxTally::pair_tally_callback(int i, int j, int nlocal, int newton,
- double evdwl, double ecoul, double fpair,
- double dx, double dy, double dz)
+void ComputeHeatFluxTally::pair_setup_callback(int, int)
{
const int ntotal = atom->nlocal + atom->nghost;
- const int * const mask = atom->mask;
- // do setup work that needs to be done only once per timestep
+ // grow per-atom storage, if needed
- if (did_compute != update->ntimestep) {
- did_compute = update->ntimestep;
+ if (atom->nmax > nmax) {
+ memory->destroy(stress);
+ memory->destroy(eatom);
+ nmax = atom->nmax;
+ memory->create(stress,nmax,6,"heat/flux/tally:stress");
+ memory->create(eatom,nmax,"heat/flux/tally:eatom");
+ }
- // grow local stress and eatom arrays if necessary
- // needs to be atom->nmax in length
+ // clear storage
- if (atom->nmax > nmax) {
- memory->destroy(stress);
- nmax = atom->nmax;
- memory->create(stress,nmax,6,"heat/flux/tally:stress");
+ for (int i=0; i < ntotal; ++i) {
+ eatom[i] = 0.0;
+ stress[i][0] = 0.0;
+ stress[i][1] = 0.0;
+ stress[i][2] = 0.0;
+ stress[i][3] = 0.0;
+ stress[i][4] = 0.0;
+ stress[i][5] = 0.0;
+ }
- memory->destroy(eatom);
- nmax = atom->nmax;
- memory->create(eatom,nmax,"heat/flux/tally:eatom");
- }
+ for (int i=0; i < size_vector; ++i)
+ vector[i] = heatj[i] = 0.0;
- // clear storage as needed
-
- if (newton) {
- for (int i=0; i < ntotal; ++i) {
- eatom[i] = 0.0;
- stress[i][0] = 0.0;
- stress[i][1] = 0.0;
- stress[i][2] = 0.0;
- stress[i][3] = 0.0;
- stress[i][4] = 0.0;
- stress[i][5] = 0.0;
- }
- } else {
- for (int i=0; i < atom->nlocal; ++i) {
- eatom[i] = 0.0;
- stress[i][0] = 0.0;
- stress[i][1] = 0.0;
- stress[i][2] = 0.0;
- stress[i][3] = 0.0;
- stress[i][4] = 0.0;
- stress[i][5] = 0.0;
- }
- }
+ did_setup = update->ntimestep;
+}
- for (int i=0; i < size_vector; ++i)
- vector[i] = heatj[i] = 0.0;
- }
+/* ---------------------------------------------------------------------- */
+void ComputeHeatFluxTally::pair_tally_callback(int i, int j, int nlocal, int newton,
+ double evdwl, double ecoul, double fpair,
+ double dx, double dy, double dz)
+{
+ const int * const mask = atom->mask;
if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
|| ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
@@ -210,7 +200,7 @@ void ComputeHeatFluxTally::unpack_reverse_comm(int n, int *list, double *buf)
void ComputeHeatFluxTally::compute_vector()
{
invoked_vector = update->ntimestep;
- if ((did_compute != invoked_vector) || (update->eflag_global != invoked_vector))
+ if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
error->all(FLERR,"Energy was not tallied on needed timestep");
// collect contributions from ghost atoms
@@ -243,6 +233,7 @@ void ComputeHeatFluxTally::compute_vector()
const double pfactor = 0.5 * force->mvv2e;
double **v = atom->v;
double *mass = atom->mass;
+ double *rmass = atom->rmass;
int *type = atom->type;
double jc[3] = {0.0,0.0,0.0};
@@ -250,17 +241,21 @@ void ComputeHeatFluxTally::compute_vector()
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
- double ke_i = pfactor * mass[type[i]] *
- (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
- jc[0] += (ke_i + eatom[i]) * v[i][0];
- jc[1] += (ke_i + eatom[i]) * v[i][1];
- jc[2] += (ke_i + eatom[i]) * v[i][2];
- jv[0] += stress[i][0]*v[i][0] + stress[i][3]*v[i][1] +
- stress[i][4]*v[i][2];
- jv[1] += stress[i][3]*v[i][0] + stress[i][1]*v[i][1] +
- stress[i][5]*v[i][2];
- jv[2] += stress[i][4]*v[i][0] + stress[i][5]*v[i][1] +
- stress[i][2]*v[i][2];
+ const double * const vi = v[i];
+ const double * const si = stress[i];
+ double ke_i;
+
+ if (rmass) ke_i = pfactor * rmass[i];
+ else ke_i *= pfactor * mass[type[i]];
+ ke_i *= (vi[0]*vi[0] + vi[1]*vi[1] + vi[2]*vi[2]);
+ ke_i += eatom[i];
+
+ jc[0] += ke_i*vi[0];
+ jc[1] += ke_i*vi[1];
+ jc[2] += ke_i*vi[2];
+ jv[0] += si[0]*vi[0] + si[3]*vi[1] + si[4]*vi[2];
+ jv[1] += si[3]*vi[0] + si[1]*vi[1] + si[5]*vi[2];
+ jv[2] += si[4]*vi[0] + si[5]*vi[1] + si[2]*vi[2];
}
}
diff --git a/src/USER-TALLY/compute_heat_flux_tally.h b/src/USER-TALLY/compute_heat_flux_tally.h
index 8c6671cf1e59c04fa7ca25e765021233e41d135b..4158b2e29d9b16c04e93186b387eab0b2082d6c1 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.h
+++ b/src/USER-TALLY/compute_heat_flux_tally.h
@@ -38,15 +38,16 @@ class ComputeHeatFluxTally : public Compute {
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
+ void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int,
double, double, double,
double, double, double);
private:
- bigint did_compute;
+ bigint did_setup;
int nmax,igroup2,groupbit2;
double **stress,*eatom;
- double heatj[6];
+ double *heatj;
};
}
diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp
index a30f2d6b9a9c9bc0d8edf509059a5f054abc0b49..25a172b7f81eb6cd68a75fcb520c401bb89ec1de 100644
--- a/src/USER-TALLY/compute_pe_mol_tally.cpp
+++ b/src/USER-TALLY/compute_pe_mol_tally.cpp
@@ -42,7 +42,7 @@ ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) :
extvector = 1;
peflag = 1; // we need Pair::ev_tally() to be run
- did_compute = invoked_vector = -1;
+ did_setup = invoked_vector = -1;
vector = new double[size_vector];
}
@@ -66,16 +66,24 @@ void ComputePEMolTally::init()
if (atom->molecule_flag == 0)
error->all(FLERR,"Compute pe/mol/tally requires molecule IDs");
- if (force->pair->single_enable == 0 || force->pair->manybody_flag)
- error->warning(FLERR,"Compute pe/mol/tally used with incompatible pair style");
+ if (comm->me == 0) {
+ if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+ error->warning(FLERR,"Compute pe/mol/tally used with incompatible pair style");
- if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
- || force->improper || force->kspace))
- error->warning(FLERR,"Compute pe/mol/tally only called from pair style");
-
- did_compute = -1;
+ if (force->bond || force->angle || force->dihedral
+ || force->improper || force->kspace)
+ error->warning(FLERR,"Compute pe/mol/tally only called from pair style");
+ }
+ did_setup = -1;
}
+/* ---------------------------------------------------------------------- */
+
+void ComputePEMolTally::pair_setup_callback(int, int)
+{
+ etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;
+ did_setup = update->ntimestep;
+}
/* ---------------------------------------------------------------------- */
void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton,
@@ -85,14 +93,6 @@ void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton
const int * const mask = atom->mask;
const tagint * const molid = atom->molecule;
- // do setup work that needs to be done only once per timestep
-
- if (did_compute != update->ntimestep) {
- did_compute = update->ntimestep;
-
- etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;
- }
-
if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
|| ((mask[i] & groupbit2) && (mask[j] & groupbit)) ){
@@ -119,7 +119,7 @@ void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton
void ComputePEMolTally::compute_vector()
{
invoked_vector = update->ntimestep;
- if ((did_compute != invoked_vector) || (update->eflag_global != invoked_vector))
+ if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
error->all(FLERR,"Energy was not tallied on needed timestep");
// sum accumulated energies across procs
diff --git a/src/USER-TALLY/compute_pe_mol_tally.h b/src/USER-TALLY/compute_pe_mol_tally.h
index b2c5ffab7fc3ee3d23b538c8d4e19cfbfacf8668..1b022a9ef578cfb4d2cdf817605ace0ca53bfc79 100644
--- a/src/USER-TALLY/compute_pe_mol_tally.h
+++ b/src/USER-TALLY/compute_pe_mol_tally.h
@@ -33,12 +33,13 @@ class ComputePEMolTally : public Compute {
void init();
void compute_vector();
+ void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int,
double, double, double,
double, double, double);
private:
- bigint did_compute;
+ bigint did_setup;
int igroup2,groupbit2;
double etotal[4];
};
diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp
index 2117f2cb15952e09189d0600a4b96ad17ed39f74..e7c0bdd03cca25e152d24ef35df936edcede0fd9 100644
--- a/src/USER-TALLY/compute_pe_tally.cpp
+++ b/src/USER-TALLY/compute_pe_tally.cpp
@@ -44,7 +44,7 @@ ComputePETally::ComputePETally(LAMMPS *lmp, int narg, char **arg) :
extscalar = 1;
peflag = 1; // we need Pair::ev_tally() to be run
- did_compute = invoked_peratom = invoked_scalar = -1;
+ did_setup = invoked_peratom = invoked_scalar = -1;
nmax = -1;
eatom = NULL;
vector = new double[size_peratom_cols];
@@ -68,55 +68,51 @@ void ComputePETally::init()
else
force->pair->add_tally_callback(this);
- if (force->pair->single_enable == 0 || force->pair->manybody_flag)
- error->warning(FLERR,"Compute pe/tally used with incompatible pair style");
+ if (comm->me == 0) {
+ if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+ error->warning(FLERR,"Compute pe/tally used with incompatible pair style");
- if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
- || force->improper || force->kspace))
- error->warning(FLERR,"Compute pe/tally only called from pair style");
-
- did_compute = -1;
+ if (force->bond || force->angle || force->dihedral
+ || force->improper || force->kspace)
+ error->warning(FLERR,"Compute pe/tally only called from pair style");
+ }
+ did_setup = -1;
}
-
/* ---------------------------------------------------------------------- */
-void ComputePETally::pair_tally_callback(int i, int j, int nlocal, int newton,
- double evdwl, double ecoul, double,
- double, double, double)
+
+void ComputePETally::pair_setup_callback(int, int)
{
const int ntotal = atom->nlocal + atom->nghost;
- const int * const mask = atom->mask;
- // do setup work that needs to be done only once per timestep
+ // grow per-atom storage, if needed
- if (did_compute != update->ntimestep) {
- did_compute = update->ntimestep;
+ if (atom->nmax > nmax) {
+ memory->destroy(eatom);
+ nmax = atom->nmax;
+ memory->create(eatom,nmax,size_peratom_cols,"pe/tally:eatom");
+ array_atom = eatom;
+ }
- // grow local eatom array if necessary
- // needs to be atom->nmax in length
+ // clear storage
- if (atom->nmax > nmax) {
- memory->destroy(eatom);
- nmax = atom->nmax;
- memory->create(eatom,nmax,size_peratom_cols,"pe/tally:eatom");
- array_atom = eatom;
- }
+ for (int i=0; i < ntotal; ++i)
+ eatom[i][0] = eatom[i][1] = 0.0;
- // clear storage as needed
+ vector[0] = etotal[0] = vector[1] = etotal[1] = 0.0;
- if (newton) {
- for (int i=0; i < ntotal; ++i)
- eatom[i][0] = eatom[i][1] = 0.0;
- } else {
- for (int i=0; i < atom->nlocal; ++i)
- eatom[i][0] = eatom[i][1] = 0.0;
- }
+ did_setup = update->ntimestep;
+}
- vector[0] = etotal[0] = vector[1] = etotal[1] = 0.0;
- }
+/* ---------------------------------------------------------------------- */
+void ComputePETally::pair_tally_callback(int i, int j, int nlocal, int newton,
+ double evdwl, double ecoul, double,
+ double, double, double)
+{
+ const int * const mask = atom->mask;
if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
- || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ){
+ || ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
evdwl *= 0.5; ecoul *= 0.5;
if (newton || i < nlocal) {
@@ -164,7 +160,8 @@ void ComputePETally::unpack_reverse_comm(int n, int *list, double *buf)
double ComputePETally::compute_scalar()
{
invoked_scalar = update->ntimestep;
- if ((did_compute != invoked_scalar) || (update->eflag_global != invoked_scalar))
+ if ((did_setup != invoked_scalar)
+ || (update->eflag_global != invoked_scalar))
error->all(FLERR,"Energy was not tallied on needed timestep");
// sum accumulated energies across procs
@@ -180,13 +177,16 @@ double ComputePETally::compute_scalar()
void ComputePETally::compute_peratom()
{
invoked_peratom = update->ntimestep;
- if ((did_compute != invoked_peratom) || (update->eflag_global != invoked_peratom))
+ if ((did_setup != invoked_peratom)
+ || (update->eflag_global != invoked_peratom))
error->all(FLERR,"Energy was not tallied on needed timestep");
// collect contributions from ghost atoms
if (force->newton_pair) {
comm->reverse_comm_compute(this);
+
+ // clear out ghost atom data after it has been collected to local atoms
const int nall = atom->nlocal + atom->nghost;
for (int i = atom->nlocal; i < nall; ++i)
eatom[i][0] = eatom[i][1] = 0.0;
diff --git a/src/USER-TALLY/compute_pe_tally.h b/src/USER-TALLY/compute_pe_tally.h
index 2335bbeceeac278d45e9f62bfe8868a868a8071d..cd972e49dba3d0afce0e9387c7e0a461a9b1e881 100644
--- a/src/USER-TALLY/compute_pe_tally.h
+++ b/src/USER-TALLY/compute_pe_tally.h
@@ -39,12 +39,13 @@ class ComputePETally : public Compute {
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
+ void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int,
double, double, double,
double, double, double);
private:
- bigint did_compute;
+ bigint did_setup;
int nmax,igroup2,groupbit2;
double **eatom;
double etotal[2];
diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp
index 66df9f6e4ffc28d9dc68587e1393c03a7caf3f34..28baafb9f8f451f37771ea84d3e4a1b432fcb62f 100644
--- a/src/USER-TALLY/compute_stress_tally.cpp
+++ b/src/USER-TALLY/compute_stress_tally.cpp
@@ -44,11 +44,11 @@ ComputeStressTally::ComputeStressTally(LAMMPS *lmp, int narg, char **arg) :
extscalar = 0;
peflag = 1; // we need Pair::ev_tally() to be run
- did_compute = 0;
- invoked_peratom = invoked_scalar = -1;
+ did_setup = invoked_peratom = invoked_scalar = -1;
nmax = -1;
stress = NULL;
vector = new double[size_peratom_cols];
+ virial = new double[size_peratom_cols];
}
/* ---------------------------------------------------------------------- */
@@ -57,6 +57,7 @@ ComputeStressTally::~ComputeStressTally()
{
if (force && force->pair) force->pair->del_tally_callback(this);
memory->destroy(stress);
+ delete[] virial;
delete[] vector;
}
@@ -69,55 +70,50 @@ void ComputeStressTally::init()
else
force->pair->add_tally_callback(this);
- if (force->pair->single_enable == 0 || force->pair->manybody_flag)
- error->warning(FLERR,"Compute stress/tally used with incompatible pair style");
+ if (comm->me == 0) {
+ if (force->pair->single_enable == 0 || force->pair->manybody_flag)
+ error->warning(FLERR,"Compute stress/tally used with incompatible pair style");
- if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
- || force->improper || force->kspace))
- error->warning(FLERR,"Compute stress/tally only called from pair style");
-
- did_compute = -1;
+ if (force->bond || force->angle || force->dihedral
+ || force->improper || force->kspace)
+ error->warning(FLERR,"Compute stress/tally only called from pair style");
+ }
+ did_setup = -1;
}
-
/* ---------------------------------------------------------------------- */
-void ComputeStressTally::pair_tally_callback(int i, int j, int nlocal, int newton,
- double, double, double fpair,
- double dx, double dy, double dz)
+
+void ComputeStressTally::pair_setup_callback(int, int)
{
const int ntotal = atom->nlocal + atom->nghost;
- const int * const mask = atom->mask;
- // do setup work that needs to be done only once per timestep
+ // grow per-atom storage, if needed
- if (did_compute != update->ntimestep) {
- did_compute = update->ntimestep;
+ if (atom->nmax > nmax) {
+ memory->destroy(stress);
+ nmax = atom->nmax;
+ memory->create(stress,nmax,size_peratom_cols,"stress/tally:stress");
+ array_atom = stress;
+ }
- // grow local stress array if necessary
- // needs to be atom->nmax in length
+ // clear storage
- if (atom->nmax > nmax) {
- memory->destroy(stress);
- nmax = atom->nmax;
- memory->create(stress,nmax,size_peratom_cols,"stress/tally:stress");
- array_atom = stress;
- }
+ for (int i=0; i < ntotal; ++i)
+ for (int j=0; j < size_peratom_cols; ++j)
+ stress[i][j] = 0.0;
- // clear storage as needed
+ for (int i=0; i < size_peratom_cols; ++i)
+ vector[i] = virial[i] = 0.0;
- if (newton) {
- for (int i=0; i < ntotal; ++i)
- for (int j=0; j < size_peratom_cols; ++j)
- stress[i][j] = 0.0;
- } else {
- for (int i=0; i < atom->nlocal; ++i)
- for (int j=0; j < size_peratom_cols; ++j)
- stress[i][j] = 0.0;
- }
+ did_setup = update->ntimestep;
+}
- for (int i=0; i < size_peratom_cols; ++i)
- vector[i] = virial[i] = 0.0;
- }
+/* ---------------------------------------------------------------------- */
+void ComputeStressTally::pair_tally_callback(int i, int j, int nlocal, int newton,
+ double, double, double fpair,
+ double dx, double dy, double dz)
+{
+ const int * const mask = atom->mask;
if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
|| ((mask[i] & groupbit2) && (mask[j] & groupbit)) ) {
@@ -191,7 +187,8 @@ void ComputeStressTally::unpack_reverse_comm(int n, int *list, double *buf)
double ComputeStressTally::compute_scalar()
{
invoked_scalar = update->ntimestep;
- if ((did_compute != invoked_scalar) || (update->eflag_global != invoked_scalar))
+ if ((did_setup != invoked_scalar)
+ || (update->eflag_global != invoked_scalar))
error->all(FLERR,"Energy was not tallied on needed timestep");
// sum accumulated forces across procs
@@ -211,7 +208,8 @@ double ComputeStressTally::compute_scalar()
void ComputeStressTally::compute_peratom()
{
invoked_peratom = update->ntimestep;
- if ((did_compute != invoked_peratom) || (update->eflag_global != invoked_peratom))
+ if ((did_setup != invoked_peratom)
+ || (update->eflag_global != invoked_peratom))
error->all(FLERR,"Energy was not tallied on needed timestep");
// collect contributions from ghost atoms
diff --git a/src/USER-TALLY/compute_stress_tally.h b/src/USER-TALLY/compute_stress_tally.h
index a677d2eef6b58909a104e272af70e9493df8e79c..22f27a4a41b4e04953b20a61b6f311e1e9b9d9b7 100644
--- a/src/USER-TALLY/compute_stress_tally.h
+++ b/src/USER-TALLY/compute_stress_tally.h
@@ -39,15 +39,16 @@ class ComputeStressTally : public Compute {
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
+ void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int,
double, double, double,
double, double, double);
private:
- bigint did_compute;
+ bigint did_setup;
int nmax,igroup2,groupbit2;
double **stress;
- double virial[6];
+ double *virial;
};
}
diff --git a/src/atom.cpp b/src/atom.cpp
index 6fa1cd8ef8db1def4e705e371c42b5bfd9d7ac4b..df4db0a84205a8499ad78e85123ff72cd09b3c49 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -40,6 +40,10 @@
#include "memory.h"
#include "error.h"
+#ifdef LMP_USER_INTEL
+#include "neigh_request.h"
+#endif
+
using namespace LAMMPS_NS;
using namespace MathConst;
@@ -1882,6 +1886,53 @@ void Atom::setup_sort_bins()
bininvy = nbiny / (bboxhi[1]-bboxlo[1]);
bininvz = nbinz / (bboxhi[2]-bboxlo[2]);
+ #ifdef LMP_USER_INTEL
+ int intel_neigh = 0;
+ if (neighbor->nrequest) {
+ if (neighbor->requests[0]->intel) intel_neigh = 1;
+ } else if (neighbor->old_nrequest)
+ if (neighbor->old_requests[0]->intel) intel_neigh = 1;
+ if (intel_neigh && userbinsize == 0.0) {
+ if (neighbor->binsizeflag) bininv = 1.0/neighbor->binsize_user;
+
+ double nx_low = neighbor->bboxlo[0];
+ double ny_low = neighbor->bboxlo[1];
+ double nz_low = neighbor->bboxlo[2];
+ double nxbbox = neighbor->bboxhi[0] - nx_low;
+ double nybbox = neighbor->bboxhi[1] - ny_low;
+ double nzbbox = neighbor->bboxhi[2] - nz_low;
+ int nnbinx = static_cast<int> (nxbbox * bininv);
+ int nnbiny = static_cast<int> (nybbox * bininv);
+ int nnbinz = static_cast<int> (nzbbox * bininv);
+ if (domain->dimension == 2) nnbinz = 1;
+
+ if (nnbinx == 0) nnbinx = 1;
+ if (nnbiny == 0) nnbiny = 1;
+ if (nnbinz == 0) nnbinz = 1;
+
+ double binsizex = nxbbox/nnbinx;
+ double binsizey = nybbox/nnbiny;
+ double binsizez = nzbbox/nnbinz;
+
+ bininvx = 1.0 / binsizex;
+ bininvy = 1.0 / binsizey;
+ bininvz = 1.0 / binsizez;
+
+ int lxo = (bboxlo[0] - nx_low) * bininvx;
+ int lyo = (bboxlo[1] - ny_low) * bininvy;
+ int lzo = (bboxlo[2] - nz_low) * bininvz;
+ bboxlo[0] = nx_low + static_cast<double>(lxo) / bininvx;
+ bboxlo[1] = ny_low + static_cast<double>(lyo) / bininvy;
+ bboxlo[2] = nz_low + static_cast<double>(lzo) / bininvz;
+ nbinx = static_cast<int>((bboxhi[0] - bboxlo[0]) * bininvx) + 1;
+ nbiny = static_cast<int>((bboxhi[1] - bboxlo[1]) * bininvy) + 1;
+ nbinz = static_cast<int>((bboxhi[2] - bboxlo[2]) * bininvz) + 1;
+ bboxhi[0] = bboxlo[0] + static_cast<double>(nbinx) / bininvx;
+ bboxhi[1] = bboxlo[1] + static_cast<double>(nbiny) / bininvy;
+ bboxhi[2] = bboxlo[2] + static_cast<double>(nbinz) / bininvz;
+ }
+ #endif
+
if (1.0*nbinx*nbiny*nbinz > INT_MAX)
error->one(FLERR,"Too many atom sorting bins");
diff --git a/src/change_box.cpp b/src/change_box.cpp
index add1fe1d0a49b57c128b945729c25cd8e03d8272..c6ec078a01f647d4059b692b03250bc5bd52012d 100644
--- a/src/change_box.cpp
+++ b/src/change_box.cpp
@@ -316,6 +316,9 @@ void ChangeBox::command(int narg, char **arg)
} else if (ops[m].style == REMAP) {
+ if (modify->check_rigid_group_overlap(groupbit))
+ error->warning(FLERR,"Attempting to remap atoms in rigid bodies");
+
// convert atoms to lamda coords, using last box state
// convert atoms back to box coords, using current box state
// save current box state
diff --git a/src/comm.cpp b/src/comm.cpp
index 871675ca8dc52ea1259a58a09f0afb869f168a71..88edf98ca60dffa3a646f2107ab144164aa2e228 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -678,10 +678,12 @@ int Comm::binary(double value, int n, double *vec)
using original inbuf, which may have been updated
for non-NULL outbuf, final updated inbuf is copied to it
ok to specify outbuf = inbuf
+ the ptr argument is a pointer to the instance of calling class
------------------------------------------------------------------------- */
void Comm::ring(int n, int nper, void *inbuf, int messtag,
- void (*callback)(int, char *), void *outbuf, int self)
+ void (*callback)(int, char *, void *),
+ void *outbuf, void *ptr, int self)
{
MPI_Request request;
MPI_Status status;
@@ -712,7 +714,7 @@ void Comm::ring(int n, int nper, void *inbuf, int messtag,
MPI_Get_count(&status,MPI_CHAR,&nbytes);
memcpy(buf,bufcopy,nbytes);
}
- if (self || loop < nprocs-1) callback(nbytes/nper,buf);
+ if (self || loop < nprocs-1) callback(nbytes/nper,buf,ptr);
}
if (outbuf) memcpy(outbuf,buf,nbytes);
diff --git a/src/comm.h b/src/comm.h
index 15b42111d897693de9fd916863e0c24be01d34b4..b0e71f54355d59a666b2de0d1f9719fe25dec30b 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -105,8 +105,8 @@ class Comm : protected Pointers {
// non-virtual functions common to all Comm styles
- void ring(int, int, void *, int, void (*)(int, char *),
- void *, int self = 1);
+ void ring(int, int, void *, int, void (*)(int, char *, void *),
+ void *, void *, int self = 1);
int read_lines_from_file(FILE *, int, int, char *);
int read_lines_from_file_universe(FILE *, int, int, char *);
diff --git a/src/compute.h b/src/compute.h
index 7f12cd97e20d1c25b5d6b4e9eddffd81cd2657a5..f04ffebd61856d6637ad7b0c7a77f120526f5df7 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -135,6 +135,7 @@ class Compute : protected Pointers {
virtual double memory_usage() {return 0.0;}
+ virtual void pair_setup_callback(int, int) {}
virtual void pair_tally_callback(int, int, int, int,
double, double, double,
double, double, double) {}
@@ -152,7 +153,7 @@ class Compute : protected Pointers {
double **vbiasall; // stored velocity bias for all atoms
int maxbias; // size of vbiasall array
- inline int sbmask(int j) {
+ inline int sbmask(int j) const {
return j >> SBBITS & 3;
}
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index ac35629d08109324c9a117f4c7b997a5cbae7f94..f1052bb85acb39931a205c9edf1a9228a920310b 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -49,10 +49,6 @@ enum{LIMITMAX,LIMITEXACT};
#define IDMAX 1024*1024
#define INVOKED_PERATOM 8
-// allocate space for static class variable
-
-ComputeChunkAtom *ComputeChunkAtom::cptr;
-
/* ---------------------------------------------------------------------- */
ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
@@ -1088,8 +1084,7 @@ void ComputeChunkAtom::compress_chunk_ids()
memory->destroy(listall);
} else {
- cptr = this;
- comm->ring(n,sizeof(int),list,1,idring,NULL,0);
+ comm->ring(n,sizeof(int),list,1,idring,NULL,(void *)this,0);
}
memory->destroy(list);
@@ -1121,8 +1116,9 @@ void ComputeChunkAtom::compress_chunk_ids()
hash ends up storing all unique IDs across all procs
------------------------------------------------------------------------- */
-void ComputeChunkAtom::idring(int n, char *cbuf)
+void ComputeChunkAtom::idring(int n, char *cbuf, void *ptr)
{
+ ComputeChunkAtom *cptr = (ComputeChunkAtom *)ptr;
tagint *list = (tagint *) cbuf;
std::map<tagint,int> *hash = cptr->hash;
for (int i = 0; i < n; i++) (*hash)[list[i]] = 0;
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index 9c64e9bc7a37587c5f3647f6bdb388a1ebd18f82..59c93b38f3798bcd59836e8c351410fcec9add07 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -107,11 +107,9 @@ class ComputeChunkAtom : public Compute {
int *exclude; // 1 if atom is not assigned to any chunk
std::map<tagint,int> *hash; // store original chunks IDs before compression
- // static variable for ring communication callback to access class data
- // callback functions for ring communication
+ // callback function for ring communication
- static ComputeChunkAtom *cptr;
- static void idring(int, char *);
+ static void idring(int, char *, void *);
void assign_chunk_ids();
void compress_chunk_ids();
diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp
index 93b84080bc90a23a766e5db0031d65ce679ebb5d..013036f364a83320f0296d319b5a3c7c54492e41 100644
--- a/src/compute_hexorder_atom.cpp
+++ b/src/compute_hexorder_atom.cpp
@@ -248,7 +248,7 @@ inline void ComputeHexOrderAtom::calc_qn_complex(double delx, double dely, doubl
double x = delx*rinv;
double y = dely*rinv;
std::complex<double> z(x, y);
- std::complex<double> zn = pow(z, nnn);
+ std::complex<double> zn = pow(z, ndegree);
u = real(zn);
v = imag(zn);
}
@@ -259,9 +259,9 @@ inline void ComputeHexOrderAtom::calc_qn_complex(double delx, double dely, doubl
inline void ComputeHexOrderAtom::calc_qn_trig(double delx, double dely, double &u, double &v) {
double ntheta;
if(fabs(delx) <= MY_EPSILON) {
- if(dely > 0.0) ntheta = nnn * MY_PI / 2.0;
- else ntheta = nnn * 3.0 * MY_PI / 2.0;
- } else ntheta = nnn * atan(dely / delx);
+ if(dely > 0.0) ntheta = ndegree * MY_PI / 2.0;
+ else ntheta = ndegree * 3.0 * MY_PI / 2.0;
+ } else ntheta = ndegree * atan(dely / delx);
u = cos(ntheta);
v = sin(ntheta);
}
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 43f13ecc32607a3e49dd2028fb4c8c072b439920..90e2830e39e55881884bb6cb57f137ec387f62bf 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -102,23 +102,22 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
if (qlist[iw] > qmax) qmax = qlist[iw];
}
iarg += nqlist;
- if (strcmp(arg[iarg],"components") == 0) {
- qlcompflag = 1;
- if (iarg+2 > narg)
- error->all(FLERR,"Illegal compute orientorder/atom command");
- qlcomp = force->numeric(FLERR,arg[iarg+1]);
- if (qlcomp <= 0)
- error->all(FLERR,"Illegal compute orientorder/atom command");
- iqlcomp = -1;
- for (int iw = 0; iw < nqlist; iw++)
- if (qlcomp == qlist[iw]) {
- iqlcomp = iw;
- break;
- }
- if (iqlcomp < 0)
- error->all(FLERR,"Illegal compute orientorder/atom command");
- iarg += 2;
- }
+ } else if (strcmp(arg[iarg],"components") == 0) {
+ qlcompflag = 1;
+ if (iarg+2 > narg)
+ error->all(FLERR,"Illegal compute orientorder/atom command");
+ qlcomp = force->numeric(FLERR,arg[iarg+1]);
+ if (qlcomp <= 0)
+ error->all(FLERR,"Illegal compute orientorder/atom command");
+ iqlcomp = -1;
+ for (int iw = 0; iw < nqlist; iw++)
+ if (qlcomp == qlist[iw]) {
+ iqlcomp = iw;
+ break;
+ }
+ if (iqlcomp < 0)
+ error->all(FLERR,"Illegal compute orientorder/atom command");
+ iarg += 2;
} else if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
diff --git a/src/create_bonds.h b/src/create_bonds.h
index 2936506b3fd0afac9b08557d8e40cf382addc325..24b1596e37ad68b8d6d5115a2a5e124a922e5a7f 100644
--- a/src/create_bonds.h
+++ b/src/create_bonds.h
@@ -30,7 +30,7 @@ class CreateBonds : protected Pointers {
void command(int, char **);
private:
- inline int sbmask(int j) {
+ inline int sbmask(int j) const {
return j >> SBBITS & 3;
}
};
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 116c2a2f1e057431644c82b2747d7d95eac6095c..825426b2b6759734da67a39fea0342c0305ab70b 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -33,10 +33,6 @@
using namespace LAMMPS_NS;
-// allocate space for static class variable
-
-DeleteAtoms *DeleteAtoms::cptr;
-
/* ---------------------------------------------------------------------- */
DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Pointers(lmp) {}
@@ -69,6 +65,15 @@ void DeleteAtoms::command(int narg, char **arg)
else if (strcmp(arg[0],"porosity") == 0) delete_porosity(narg,arg);
else error->all(FLERR,"Illegal delete_atoms command");
+ if (allflag) {
+ int igroup = group->find("all");
+ if ((igroup >= 0) && modify->check_rigid_group_overlap(group->bitmask[igroup]))
+ error->warning(FLERR,"Attempting to delete atoms in rigid bodies");
+ } else {
+ if (modify->check_rigid_list_overlap(dlist))
+ error->warning(FLERR,"Attempting to delete atoms in rigid bodies");
+ }
+
// if allflag = 1, just reset atom->nlocal
// else delete atoms one by one
@@ -89,16 +94,16 @@ void DeleteAtoms::command(int narg, char **arg)
int i = 0;
while (i < nlocal) {
if (dlist[i]) {
- avec->copy(nlocal-1,i,1);
- dlist[i] = dlist[nlocal-1];
- nlocal--;
+ avec->copy(nlocal-1,i,1);
+ dlist[i] = dlist[nlocal-1];
+ nlocal--;
} else i++;
}
-
+
atom->nlocal = nlocal;
memory->destroy(dlist);
}
-
+
// if non-molecular system and compress flag set,
// reset atom tags to be contiguous
// set all atom IDs to 0, call tag_extend()
@@ -201,7 +206,7 @@ void DeleteAtoms::delete_group(int narg, char **arg)
allflag = 1;
return;
}
-
+
// allocate and initialize deletion list
int nlocal = atom->nlocal;
@@ -464,8 +469,7 @@ void DeleteAtoms::delete_bond()
for (int i = 0; i < nlocal; i++)
if (dlist[i]) list[n++] = tag[i];
- cptr = this;
- comm->ring(n,sizeof(tagint),list,1,bondring,NULL);
+ comm->ring(n,sizeof(tagint),list,1,bondring,NULL,(void *)this);
delete hash;
memory->destroy(list);
@@ -503,8 +507,7 @@ void DeleteAtoms::delete_molecule()
std::map<tagint,int>::iterator pos;
for (pos = hash->begin(); pos != hash->end(); ++pos) list[n++] = pos->first;
- cptr = this;
- comm->ring(n,sizeof(tagint),list,1,molring,NULL);
+ comm->ring(n,sizeof(tagint),list,1,molring,NULL,(void *)this);
delete hash;
memory->destroy(list);
@@ -576,37 +579,38 @@ void DeleteAtoms::recount_topology()
callback from comm->ring() in delete_bond()
------------------------------------------------------------------------- */
-void DeleteAtoms::bondring(int nbuf, char *cbuf)
+void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr)
{
+ DeleteAtoms *daptr = (DeleteAtoms *) ptr;
tagint *list = (tagint *) cbuf;
- std::map<tagint,int> *hash = cptr->hash;
+ std::map<tagint,int> *hash = daptr->hash;
- int *num_bond = cptr->atom->num_bond;
- int *num_angle = cptr->atom->num_angle;
- int *num_dihedral = cptr->atom->num_dihedral;
- int *num_improper = cptr->atom->num_improper;
+ int *num_bond = daptr->atom->num_bond;
+ int *num_angle = daptr->atom->num_angle;
+ int *num_dihedral = daptr->atom->num_dihedral;
+ int *num_improper = daptr->atom->num_improper;
- int **bond_type = cptr->atom->bond_type;
- tagint **bond_atom = cptr->atom->bond_atom;
+ int **bond_type = daptr->atom->bond_type;
+ tagint **bond_atom = daptr->atom->bond_atom;
- int **angle_type = cptr->atom->angle_type;
- tagint **angle_atom1 = cptr->atom->angle_atom1;
- tagint **angle_atom2 = cptr->atom->angle_atom2;
- tagint **angle_atom3 = cptr->atom->angle_atom3;
+ int **angle_type = daptr->atom->angle_type;
+ tagint **angle_atom1 = daptr->atom->angle_atom1;
+ tagint **angle_atom2 = daptr->atom->angle_atom2;
+ tagint **angle_atom3 = daptr->atom->angle_atom3;
- int **dihedral_type = cptr->atom->dihedral_type;
- tagint **dihedral_atom1 = cptr->atom->dihedral_atom1;
- tagint **dihedral_atom2 = cptr->atom->dihedral_atom2;
- tagint **dihedral_atom3 = cptr->atom->dihedral_atom3;
- tagint **dihedral_atom4 = cptr->atom->dihedral_atom4;
+ int **dihedral_type = daptr->atom->dihedral_type;
+ tagint **dihedral_atom1 = daptr->atom->dihedral_atom1;
+ tagint **dihedral_atom2 = daptr->atom->dihedral_atom2;
+ tagint **dihedral_atom3 = daptr->atom->dihedral_atom3;
+ tagint **dihedral_atom4 = daptr->atom->dihedral_atom4;
- int **improper_type = cptr->atom->improper_type;
- tagint **improper_atom1 = cptr->atom->improper_atom1;
- tagint **improper_atom2 = cptr->atom->improper_atom2;
- tagint **improper_atom3 = cptr->atom->improper_atom3;
- tagint **improper_atom4 = cptr->atom->improper_atom4;
+ int **improper_type = daptr->atom->improper_type;
+ tagint **improper_atom1 = daptr->atom->improper_atom1;
+ tagint **improper_atom2 = daptr->atom->improper_atom2;
+ tagint **improper_atom3 = daptr->atom->improper_atom3;
+ tagint **improper_atom4 = daptr->atom->improper_atom4;
- int nlocal = cptr->atom->nlocal;
+ int nlocal = daptr->atom->nlocal;
// cbuf = list of N deleted atom IDs from other proc, put them in hash
@@ -692,13 +696,14 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf)
callback from comm->ring() in delete_molecule()
------------------------------------------------------------------------- */
-void DeleteAtoms::molring(int n, char *cbuf)
+void DeleteAtoms::molring(int n, char *cbuf, void *ptr)
{
+ DeleteAtoms *daptr = (DeleteAtoms *)ptr;
tagint *list = (tagint *) cbuf;
- int *dlist = cptr->dlist;
- std::map<tagint,int> *hash = cptr->hash;
- int nlocal = cptr->atom->nlocal;
- tagint *molecule = cptr->atom->molecule;
+ int *dlist = daptr->dlist;
+ std::map<tagint,int> *hash = daptr->hash;
+ int nlocal = daptr->atom->nlocal;
+ tagint *molecule = daptr->atom->molecule;
// cbuf = list of N molecule IDs from other proc, put them in hash
diff --git a/src/delete_atoms.h b/src/delete_atoms.h
index 62ba47d715d47efab94161362d21c5dcfa542847..9a091433a8f477f8674d60ee42abb6c5ab4421be 100644
--- a/src/delete_atoms.h
+++ b/src/delete_atoms.h
@@ -45,16 +45,14 @@ class DeleteAtoms : protected Pointers {
void recount_topology();
void options(int, char **);
- inline int sbmask(int j) {
+ inline int sbmask(int j) const {
return j >> SBBITS & 3;
}
- // static variable for ring communication callback to access class data
// callback functions for ring communication
- static DeleteAtoms *cptr;
- static void bondring(int, char *);
- static void molring(int, char *);
+ static void bondring(int, char *, void *);
+ static void molring(int, char *, void *);
};
}
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 7db7e218391ff2c28f0a902b6a59e595c9877da8..a9aa5cf8558aa2c620d9e5ce99ab882d7eb7af4b 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -75,6 +75,9 @@ void DisplaceAtoms::command(int narg, char **arg)
if (igroup == -1) error->all(FLERR,"Could not find displace_atoms group ID");
groupbit = group->bitmask[igroup];
+ if (modify->check_rigid_group_overlap(groupbit))
+ error->warning(FLERR,"Attempting to displace atoms in rigid bodies");
+
int style = -1;
if (strcmp(arg[1],"move") == 0) style = MOVE;
else if (strcmp(arg[1],"ramp") == 0) style = RAMP;
diff --git a/src/domain.cpp b/src/domain.cpp
index 8ead12cd4e2b0f6e1289dfaf17c1614e2e334b05..427f7785e816c19d8d309abd35b8149113994691 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -60,6 +60,7 @@ enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
{
box_exist = 0;
+ box_change = 0;
dimension = 3;
nonperiodic = 0;
@@ -1697,6 +1698,7 @@ int Domain::ownatom(int id, double *x, imageint *image, int shrinkexceed)
void Domain::set_lattice(int narg, char **arg)
{
if (lattice) delete lattice;
+ lattice = NULL;
lattice = new Lattice(lmp,narg,arg);
}
diff --git a/src/dump.cpp b/src/dump.cpp
index f8896c8fee91cc8638a7559df43780b32a632e5c..44098298ba53918e9fb38b61a12ae97e46682eda 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -30,9 +30,12 @@
using namespace LAMMPS_NS;
+#if defined(LMP_QSORT)
// allocate space for static class variable
-
Dump *Dump::dumpptr;
+#else
+#include "mergesort.h"
+#endif
#define BIG 1.0e20
#define EPSILON 1.0e-6
@@ -82,7 +85,7 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
buffer_flag = 0;
padflag = 0;
pbcflag = 0;
-
+
maxbuf = maxids = maxsort = maxproc = 0;
buf = bufsort = NULL;
ids = idsort = NULL;
@@ -168,13 +171,13 @@ Dump::~Dump()
delete irregular;
memory->destroy(sbuf);
-
+
if (pbcflag) {
memory->destroy(xpbc);
memory->destroy(vpbc);
memory->destroy(imagepbc);
}
-
+
if (multiproc) MPI_Comm_free(&clustercomm);
// XTC style sets fp to NULL since it closes file in its destructor
@@ -275,7 +278,7 @@ void Dump::init()
}
// preallocation for PBC copies if requested
-
+
if (pbcflag && atom->nlocal > maxpbc) pbc_allocate();
}
@@ -388,7 +391,7 @@ void Dump::write()
atom->image = imagepbc;
domain->pbc();
}
-
+
// pack my data into buf
// if sorting on IDs also request ID list from pack()
// sort buf as needed
@@ -689,6 +692,7 @@ void Dump::sort()
index[idsort[i]-idlo] = i;
}
+#if defined(LMP_QSORT)
if (!reorderflag) {
dumpptr = this;
for (i = 0; i < nme; i++) index[i] = i;
@@ -696,6 +700,14 @@ void Dump::sort()
else if (sortorder == ASCEND) qsort(index,nme,sizeof(int),bufcompare);
else qsort(index,nme,sizeof(int),bufcompare_reverse);
}
+#else
+ if (!reorderflag) {
+ for (i = 0; i < nme; i++) index[i] = i;
+ if (sortcol == 0) merge_sort(index,nme,(void *)this,idcompare);
+ else if (sortorder == ASCEND) merge_sort(index,nme,(void *)this,bufcompare);
+ else merge_sort(index,nme,(void *)this,bufcompare_reverse);
+ }
+#endif
// reset buf size and maxbuf to largest of any post-sort nme values
// this insures proc 0 can receive everyone's info
@@ -716,6 +728,8 @@ void Dump::sort()
memcpy(&buf[i*size_one],&bufsort[index[i]*size_one],nbytes);
}
+#if defined(LMP_QSORT)
+
/* ----------------------------------------------------------------------
compare two atom IDs
called via qsort() in sort() method
@@ -776,6 +790,65 @@ int Dump::bufcompare_reverse(const void *pi, const void *pj)
return 0;
}
+#else
+
+/* ----------------------------------------------------------------------
+ compare two atom IDs
+ called via merge_sort() in sort() method
+------------------------------------------------------------------------- */
+
+int Dump::idcompare(const int i, const int j, void *ptr)
+{
+ tagint *idsort = ((Dump *)ptr)->idsort;
+ if (idsort[i] < idsort[j]) return -1;
+ else if (idsort[i] > idsort[j]) return 1;
+ else return 0;
+}
+
+/* ----------------------------------------------------------------------
+ compare two buffer values with size_one stride
+ called via merge_sort() in sort() method
+ sort in ASCENDing order
+------------------------------------------------------------------------- */
+
+int Dump::bufcompare(const int i, const int j, void *ptr)
+{
+ Dump *dptr = (Dump *) ptr;
+ double *bufsort = dptr->bufsort;
+ const int size_one = dptr->size_one;
+ const int sortcolm1 = dptr->sortcolm1;
+
+ const int ii=i*size_one + sortcolm1;
+ const int jj=j*size_one + sortcolm1;
+
+ if (bufsort[ii] < bufsort[jj]) return -1;
+ else if (bufsort[ii] > bufsort[jj]) return 1;
+ else return 0;
+}
+
+/* ----------------------------------------------------------------------
+ compare two buffer values with size_one stride
+ called via merge_sort() in sort() method
+ sort in DESCENDing order
+------------------------------------------------------------------------- */
+
+int Dump::bufcompare_reverse(const int i, const int j, void *ptr)
+{
+ Dump *dptr = (Dump *) ptr;
+ double *bufsort = dptr->bufsort;
+ const int size_one = dptr->size_one;
+ const int sortcolm1 = dptr->sortcolm1;
+
+ const int ii=i*size_one + sortcolm1;
+ const int jj=j*size_one + sortcolm1;
+
+ if (bufsort[ii] < bufsort[jj]) return 1;
+ else if (bufsort[ii] > bufsort[jj]) return -1;
+ else return 0;
+}
+
+#endif
+
/* ----------------------------------------------------------------------
process params common to all dumps here
if unknown param, call modify_param specific to the dump
diff --git a/src/dump.h b/src/dump.h
index c4d93352013d50cb8f27878d71bfb3855e5969b8..3c1450854ecb4eb0df1cd6216c9b84931b91bb0f 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -33,9 +33,10 @@ class Dump : protected Pointers {
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
+#if defined(LMP_USE_LIBC_QSORT)
// static variable across all Dump objects
-
static Dump *dumpptr; // holds a ptr to Dump currently being used
+#endif
Dump(class LAMMPS *, int, char **);
virtual ~Dump();
@@ -132,11 +133,17 @@ class Dump : protected Pointers {
virtual int convert_string(int, double *) {return 0;}
virtual void write_data(int, double *) = 0;
void pbc_allocate();
-
+
void sort();
+#if defined(LMP_USE_LIBC_QSORT)
static int idcompare(const void *, const void *);
static int bufcompare(const void *, const void *);
static int bufcompare_reverse(const void *, const void *);
+#else
+ static int idcompare(const int, const int, void *);
+ static int bufcompare(const int, const int, void *);
+ static int bufcompare_reverse(const int, const int, void *);
+#endif
};
}
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index 171a90ba3a374682c8df92f30378183cccc9b6a3..705f1970afa1d15658ed014dd3168f24d5b96b7a 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -37,7 +37,7 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
-enum{NONE,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
+enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
// same as domain.cpp, fix_nvt_sllod.cpp, compute_temp_deform.cpp
@@ -52,6 +52,7 @@ rfix(NULL), irregular(NULL), set(NULL)
if (narg < 4) error->all(FLERR,"Illegal fix deform command");
no_change_box = 1;
+ restart_global = 1;
nevery = force->inumeric(FLERR,arg[3]);
if (nevery <= 0) error->all(FLERR,"Illegal fix deform command");
@@ -59,12 +60,7 @@ rfix(NULL), irregular(NULL), set(NULL)
// set defaults
set = new Set[6];
- set[0].style = set[1].style = set[2].style =
- set[3].style = set[4].style = set[5].style = NONE;
- set[0].hstr = set[1].hstr = set[2].hstr =
- set[3].hstr = set[4].hstr = set[5].hstr = NULL;
- set[0].hratestr = set[1].hratestr = set[2].hratestr =
- set[3].hratestr = set[4].hratestr = set[5].hratestr = NULL;
+ memset(set,0,6*sizeof(Set));
// parse arguments
@@ -343,11 +339,9 @@ rfix(NULL), irregular(NULL), set(NULL)
set[i].hi_initial = domain->boxhi[i];
set[i].vol_initial = domain->xprd * domain->yprd * domain->zprd;
}
- for (int i = 3; i < 6; i++) {
- if (i == 5) set[i].tilt_initial = domain->xy;
- else if (i == 4) set[i].tilt_initial = domain->xz;
- else if (i == 3) set[i].tilt_initial = domain->yz;
- }
+ set[3].tilt_initial = domain->yz;
+ set[4].tilt_initial = domain->xz;
+ set[5].tilt_initial = domain->xy;
// reneighboring only forced if flips can occur due to shape changes
@@ -955,6 +949,43 @@ void FixDeform::end_of_step()
if (kspace_flag) force->kspace->setup();
}
+/* ----------------------------------------------------------------------
+ write Set data to restart file
+------------------------------------------------------------------------- */
+
+void FixDeform::write_restart(FILE *fp)
+{
+ if (comm->me == 0) {
+ int size = 6*sizeof(Set);
+ fwrite(&size,sizeof(int),1,fp);
+ fwrite(set,sizeof(Set),6,fp);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ use selected state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixDeform::restart(char *buf)
+{
+ int samestyle = 1;
+ Set *set_restart = (Set *) buf;
+ for (int i=0; i<6; ++i) {
+ // restore data from initial state
+ set[i].lo_initial = set_restart[i].lo_initial;
+ set[i].hi_initial = set_restart[i].hi_initial;
+ set[i].vol_initial = set_restart[i].vol_initial;
+ set[i].tilt_initial = set_restart[i].tilt_initial;
+ // check if style settings are consitent (should do the whole set?)
+ if (set[i].style != set_restart[i].style)
+ samestyle = 0;
+ if (set[i].substyle != set_restart[i].substyle)
+ samestyle = 0;
+ }
+ if (!samestyle)
+ error->all(FLERR,"Fix deform settings not consistent with restart");
+}
+
/* ---------------------------------------------------------------------- */
void FixDeform::options(int narg, char **arg)
diff --git a/src/fix_deform.h b/src/fix_deform.h
index cdda1b8547c0eb735b5e17e00957f14d915bb74f..4d440eb3c7a97d6dfd06b415ddf46f7a04f472f8 100644
--- a/src/fix_deform.h
+++ b/src/fix_deform.h
@@ -35,6 +35,8 @@ class FixDeform : public Fix {
void init();
virtual void pre_exchange();
virtual void end_of_step();
+ virtual void write_restart(FILE *);
+ virtual void restart(char *buf);
double memory_usage();
protected:
diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp
index d41aa4abea90d36adf7ee59f00441fa6d4ad47fd..97e0ed6a7fd76662087d4db5415d9808ec535c39 100644
--- a/src/fix_heat.cpp
+++ b/src/fix_heat.cpp
@@ -64,7 +64,7 @@ idregion(NULL), hstr(NULL), vheat(NULL), vscale(NULL)
// optional args
iregion = -1;
-
+
int iarg = 5;
while (iarg < narg) {
if (strcmp(arg[iarg],"region") == 0) {
@@ -126,6 +126,10 @@ void FixHeat::init()
else error->all(FLERR,"Variable for fix heat is invalid style");
}
+ // check for rigid bodies in region (done here for performance reasons)
+ if (modify->check_rigid_region_overlap(groupbit,domain->regions[iregion]))
+ error->warning(FLERR,"Cannot apply fix heat to atoms in rigid bodies");
+
// cannot have 0 atoms in group
if (group->count(igroup) == 0)
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index f82ed957f73bbfd2f2fe54b9b41746af161564ca..1e78bf3ec390130d229509bdec35d17d4a52e9c1 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -29,6 +29,8 @@ using namespace FixConst;
FixLineForce::FixLineForce(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
+ dynamic_group_allow = 1;
+
if (narg != 6) error->all(FLERR,"Illegal fix lineforce command");
xdir = force->numeric(FLERR,arg[3]);
ydir = force->numeric(FLERR,arg[4]);
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index 872bd9871610786074b8dd23bb3d18a7a42547e0..5e999c888cfdc9e2ab2b30a4e89bb8e9146f6da3 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -29,6 +29,8 @@ using namespace FixConst;
FixPlaneForce::FixPlaneForce(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
+ dynamic_group_allow = 1;
+
if (narg != 6) error->all(FLERR,"Illegal fix planeforce command");
xdir = force->numeric(FLERR,arg[3]);
ydir = force->numeric(FLERR,arg[4]);
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index aff9a44977606a1b46716bed2f3e1b47f3b729ff..7b312cfb5f35dbc1777aeb9e63c3a530ed1e9d9c 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -128,6 +128,9 @@ void FixTempBerendsen::init()
error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist");
temperature = modify->compute[icompute];
+ if (modify->check_rigid_group_overlap(groupbit))
+ error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
+
if (temperature->tempbias) which = BIAS;
else which = NOBIAS;
}
diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp
index f24314ac80ef07d8a520816530deebb28d661d0d..63f27cdecb17968ecbc6f265ef78a45018a70535 100644
--- a/src/fix_temp_csld.cpp
+++ b/src/fix_temp_csld.cpp
@@ -155,6 +155,9 @@ void FixTempCSLD::init()
error->all(FLERR,"Temperature ID for fix temp/csld does not exist");
temperature = modify->compute[icompute];
+ if (modify->check_rigid_group_overlap(groupbit))
+ error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
+
if (temperature->tempbias) which = BIAS;
else which = NOBIAS;
}
diff --git a/src/group.cpp b/src/group.cpp
index 973fcbdcceea6a61f1073fc9889121dbdf472f36..76275f301d34272e6e6d1c8572c37840eb6c73f6 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -45,10 +45,6 @@ enum{LT,LE,GT,GE,EQ,NEQ,BETWEEN};
#define BIG 1.0e20
-// allocate space for static class variable
-
-Group *Group::cptr;
-
/* ----------------------------------------------------------------------
initialize group memory
------------------------------------------------------------------------- */
@@ -654,9 +650,8 @@ void Group::add_molecules(int igroup, int bit)
std::map<tagint,int>::iterator pos;
for (pos = hash->begin(); pos != hash->end(); ++pos) list[n++] = pos->first;
- cptr = this;
molbit = bit;
- comm->ring(n,sizeof(tagint),list,1,molring,NULL);
+ comm->ring(n,sizeof(tagint),list,1,molring,NULL,(void *)this);
delete hash;
memory->destroy(list);
@@ -669,14 +664,15 @@ void Group::add_molecules(int igroup, int bit)
add atom to group flagged by molbit
------------------------------------------------------------------------- */
-void Group::molring(int n, char *cbuf)
+void Group::molring(int n, char *cbuf, void *ptr)
{
+ Group *gptr = (Group *) ptr;
tagint *list = (tagint *) cbuf;
- std::map<tagint,int> *hash = cptr->hash;
- int nlocal = cptr->atom->nlocal;
- tagint *molecule = cptr->atom->molecule;
- int *mask = cptr->atom->mask;
- int molbit = cptr->molbit;
+ std::map<tagint,int> *hash = gptr->hash;
+ int nlocal = gptr->atom->nlocal;
+ tagint *molecule = gptr->atom->molecule;
+ int *mask = gptr->atom->mask;
+ int molbit = gptr->molbit;
hash->clear();
for (int i = 0; i < n; i++) (*hash)[list[i]] = 1;
diff --git a/src/group.h b/src/group.h
index 47114b1740cd1166c0ffde8dfe508b7f6deade9b..31e9b719f81bf14b35b76478f3fb2a3edac9dbfa 100644
--- a/src/group.h
+++ b/src/group.h
@@ -70,11 +70,9 @@ class Group : protected Pointers {
int find_unused();
void add_molecules(int, int);
- // static variable for ring communication callback to access class data
// callback functions for ring communication
- static Group *cptr;
- static void molring(int, char *);
+ static void molring(int, char *, void *);
int molbit;
};
diff --git a/src/irregular.cpp b/src/irregular.cpp
index d0210244fbd830b1f4d493c23af37907a8b3f4f4..6cd1b22c2fefc099d4ce1b976756a5fc53bc8941 100644
--- a/src/irregular.cpp
+++ b/src/irregular.cpp
@@ -23,11 +23,16 @@
using namespace LAMMPS_NS;
+#if defined(LMP_QSORT)
// allocate space for static class variable
// prototype for non-class function
-
int *Irregular::proc_recv_copy;
-int compare_standalone(const void *, const void *);
+static int compare_standalone(const void *, const void *);
+#else
+#include "mergesort.h"
+// prototype for non-class function
+static int compare_standalone(const int, const int, void *);
+#endif
enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
@@ -423,8 +428,13 @@ int Irregular::create_atom(int n, int *sizes, int *proclist, int sortflag)
int *length_recv_ordered = new int[nrecv_proc];
for (i = 0; i < nrecv_proc; i++) order[i] = i;
+
+#if defined(LMP_QSORT)
proc_recv_copy = proc_recv;
qsort(order,nrecv_proc,sizeof(int),compare_standalone);
+#else
+ merge_sort(order,nrecv_proc,(void *)proc_recv,compare_standalone);
+#endif
int j;
for (i = 0; i < nrecv_proc; i++) {
@@ -450,6 +460,8 @@ int Irregular::create_atom(int n, int *sizes, int *proclist, int sortflag)
return nrecvsize;
}
+#if defined(LMP_QSORT)
+
/* ----------------------------------------------------------------------
comparison function invoked by qsort()
accesses static class member proc_recv_copy, set before call to qsort()
@@ -465,6 +477,23 @@ int compare_standalone(const void *iptr, const void *jptr)
return 0;
}
+#else
+
+/* ----------------------------------------------------------------------
+ comparison function invoked by merge_sort()
+ void pointer contains proc_recv list;
+------------------------------------------------------------------------- */
+
+int compare_standalone(const int i, const int j, void *ptr)
+{
+ int *proc_recv = (int *) ptr;
+ if (proc_recv[i] < proc_recv[j]) return -1;
+ if (proc_recv[i] > proc_recv[j]) return 1;
+ return 0;
+}
+
+#endif
+
/* ----------------------------------------------------------------------
communicate atoms via PlanAtom
sendbuf = list of atoms to send
@@ -671,8 +700,13 @@ int Irregular::create_data(int n, int *proclist, int sortflag)
int *num_recv_ordered = new int[nrecv_proc];
for (i = 0; i < nrecv_proc; i++) order[i] = i;
+
+#if defined(LMP_QSORT)
proc_recv_copy = proc_recv;
qsort(order,nrecv_proc,sizeof(int),compare_standalone);
+#else
+ merge_sort(order,nrecv_proc,(void *)proc_recv,compare_standalone);
+#endif
int j;
for (i = 0; i < nrecv_proc; i++) {
diff --git a/src/irregular.h b/src/irregular.h
index ea0fee2eb83c4c3d0002633a362292d36a92757e..5b2a7718472dc6d35d8af16eaaf360cae77d6f33 100644
--- a/src/irregular.h
+++ b/src/irregular.h
@@ -21,9 +21,11 @@ namespace LAMMPS_NS {
class Irregular : protected Pointers {
public:
+#if defined(LMP_USE_LIBC_QSORT)
// static variable across all Irregular objects, for qsort callback
static int *proc_recv_copy;
+#endif
Irregular(class LAMMPS *);
~Irregular();
diff --git a/src/mergesort.h b/src/mergesort.h
new file mode 100644
index 0000000000000000000000000000000000000000..1df6cb4b819375e68fbdd2c745a4c7cee4a49009
--- /dev/null
+++ b/src/mergesort.h
@@ -0,0 +1,120 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MERGESORT
+#define LMP_MERGESORT
+
+#include <string.h>
+
+// custom hybrid upward merge sort implementation with support to pass
+// an opaque pointer to the comparison function, e.g. for access to
+// class members. this avoids having to use global variables.
+// for improved performance, we employ an in-place insertion sort on
+// chunks of up to 64 elements and switch to merge sort from then on.
+
+// part 1. insertion sort for pre-sorting of small chunks
+
+static void insertion_sort(int *index, int num, void *ptr,
+ int (*comp)(int, int, void*))
+{
+ if (num < 2) return;
+ for (int i=1; i < num; ++i) {
+ int tmp = index[i];
+ for (int j=i-1; j >= 0; --j) {
+ if ((*comp)(index[j],tmp,ptr) > 0) {
+ index[j+1] = index[j];
+ } else {
+ index[j+1] = tmp;
+ break;
+ }
+ if (j == 0) index[0] = tmp;
+ }
+ }
+}
+
+// part 2. merge two sublists
+
+static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi,
+ void *ptr, int (*comp)(int, int, void *))
+{
+ int i = llo;
+ int l = llo;
+ int r = rlo;
+ while ((l < lhi) && (r < rhi)) {
+ if ((*comp)(buf[l],buf[r],ptr) < 0)
+ idx[i++] = buf[l++];
+ else idx[i++] = buf[r++];
+ }
+
+ while (l < lhi) idx[i++] = buf[l++];
+ while (r < rhi) idx[i++] = buf[r++];
+}
+
+// part 3: loop over sublists doubling in size with each iteration.
+// pre-sort sublists with insertion sort for better performance.
+
+static void merge_sort(int *index, int num, void *ptr,
+ int (*comp)(int, int, void *))
+{
+ if (num < 2) return;
+
+ int chunk,i,j;
+
+ // do insertion sort on chunks of up to 64 elements
+
+ chunk = 64;
+ for (i=0; i < num; i += chunk) {
+ j = (i+chunk > num) ? num-i : chunk;
+ insertion_sort(index+i,j,ptr,comp);
+ }
+
+ // already done?
+
+ if (chunk >= num) return;
+
+ // continue with merge sort on the pre-sorted chunks.
+ // we need an extra buffer for temporary storage and two
+ // pointers to operate on, so we can swap the pointers
+ // rather than copying to the hold buffer in each pass
+
+ int *buf = new int[num];
+ int *dest = index;
+ int *hold = buf;
+
+ while (chunk < num) {
+ int m;
+
+ // swap hold and destination buffer
+
+ int *tmp = dest; dest = hold; hold = tmp;
+
+ // merge from hold array to destiation array
+
+ for (i=0; i < num-1; i += 2*chunk) {
+ j = i + 2*chunk;
+ if (j > num) j=num;
+ m = i+chunk;
+ if (m > num) m=num;
+ do_merge(dest,hold,i,m,m,j,ptr,comp);
+ }
+ chunk *= 2;
+ }
+
+ // if the final sorted data is in buf, copy back to index
+
+ if (dest == buf) memcpy(index,buf,sizeof(int)*num);
+
+ delete[] buf;
+}
+
+#endif
diff --git a/src/modify.cpp b/src/modify.cpp
index 7af4576038c33d855325fb224630658fa0e7764c..01de6b59284676069de3980362accd8aa35badd6 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -23,6 +23,7 @@
#include "group.h"
#include "update.h"
#include "domain.h"
+#include "region.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
@@ -995,6 +996,99 @@ int Modify::check_package(const char *package_fix_name)
return 1;
}
+
+/* ----------------------------------------------------------------------
+ check if the group indicated by groupbit overlaps with any
+ currently existing rigid fixes. return 1 in this case otherwise 0
+------------------------------------------------------------------------- */
+
+int Modify::check_rigid_group_overlap(int groupbit)
+{
+ const int * const mask = atom->mask;
+ const int nlocal = atom->nlocal;
+ int dim;
+
+ int n = 0;
+ for (int ifix = 0; ifix < nfix; ifix++) {
+ if (strncmp("rigid",fix[ifix]->style,5) == 0) {
+ const int * const body = (const int *)fix[ifix]->extract("body",dim);
+ if ((body == NULL) || (dim != 1)) break;
+
+ for (int i=0; (i < nlocal) && (n == 0); ++i)
+ if ((mask[i] & groupbit) && (body[i] >= 0)) ++n;
+ }
+ }
+
+ int n_all = 0;
+ MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);
+
+ if (n_all > 0) return 1;
+ return 0;
+}
+
+/* ----------------------------------------------------------------------
+ check if the atoms in the group indicated by groupbit _and_ region
+ indicated by regionid overlap with any currently existing rigid fixes.
+ return 1 in this case, otherwise 0
+------------------------------------------------------------------------- */
+
+int Modify::check_rigid_region_overlap(int groupbit, Region *reg)
+{
+ const int * const mask = atom->mask;
+ const double * const * const x = atom->x;
+ const int nlocal = atom->nlocal;
+ int dim;
+
+ int n = 0;
+ reg->prematch();
+ for (int ifix = 0; ifix < nfix; ifix++) {
+ if (strncmp("rigid",fix[ifix]->style,5) == 0) {
+ const int * const body = (const int *)fix[ifix]->extract("body",dim);
+ if ((body == NULL) || (dim != 1)) break;
+
+ for (int i=0; (i < nlocal) && (n == 0); ++i)
+ if ((mask[i] & groupbit) && (body[i] >= 0)
+ && reg->match(x[i][0],x[i][1],x[i][2])) ++n;
+ }
+ }
+
+ int n_all = 0;
+ MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);
+
+ if (n_all > 0) return 1;
+ return 0;
+}
+
+/* ----------------------------------------------------------------------
+ check if the atoms in the selection list (length atom->nlocal,
+ content: 1 if atom is contained, 0 if not) overlap with currently
+ existing rigid fixes. return 1 in this case otherwise 0
+------------------------------------------------------------------------- */
+
+int Modify::check_rigid_list_overlap(int *select)
+{
+ const int * const mask = atom->mask;
+ const int nlocal = atom->nlocal;
+ int dim;
+
+ int n = 0;
+ for (int ifix = 0; ifix < nfix; ifix++) {
+ if (strncmp("rigid",fix[ifix]->style,5) == 0) {
+ const int * const body = (const int *)fix[ifix]->extract("body",dim);
+ if ((body == NULL) || (dim != 1)) break;
+
+ for (int i=0; (i < nlocal) && (n == 0); ++i)
+ if ((body[i] >= 0) && select[i]) ++n;
+ }
+ }
+
+ int n_all = 0;
+ MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);
+
+ if (n_all > 0) return 1;
+ return 0;
+}
+
/* ----------------------------------------------------------------------
add a new compute
------------------------------------------------------------------------- */
diff --git a/src/modify.h b/src/modify.h
index 3ded3cbab6ea0d4a586358e6c850a03b8d9b4055..d825d5c4efbf543a709e766253a0a7e600cf8dcf 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -98,6 +98,9 @@ class Modify : protected Pointers {
int find_fix(const char *);
int find_fix_by_style(const char *);
int check_package(const char *);
+ int check_rigid_group_overlap(int);
+ int check_rigid_region_overlap(int, class Region *);
+ int check_rigid_list_overlap(int *);
void add_compute(int, char **, int trysuffix=1);
void modify_compute(int, char **);
diff --git a/src/npair.cpp b/src/npair.cpp
index 3451cd6eae4dcbdc5fcd442eeadad919f287d550..9fbb4d219db3b6f8e357b43f1e70cc3b7ab29cea 100644
--- a/src/npair.cpp
+++ b/src/npair.cpp
@@ -123,7 +123,7 @@ void NPair::copy_bin_info()
mbinxlo = nb->mbinxlo;
mbinylo = nb->mbinylo;
mbinzlo = nb->mbinzlo;
-
+
bininvx = nb->bininvx;
bininvy = nb->bininvy;
bininvz = nb->bininvz;
@@ -183,15 +183,15 @@ int NPair::exclusion(int i, int j, int itype, int jtype,
if (nex_mol) {
for (m = 0; m < nex_mol; m++)
- // intra-chain: exclude i-j pair if in same molecule
- // inter-chain: exclude i-j pair if in different molecules
+ // intra-chain: exclude i-j pair if in same molecule
+ // inter-chain: exclude i-j pair if in different molecules
if (ex_mol_intra[m]) {
if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
- molecule[i] == molecule[j]) return 1;
+ molecule[i] == molecule[j]) return 1;
} else {
- if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
- molecule[i] != molecule[j]) return 1;
+ if (mask[i] & ex_mol_bit[m] && mask[j] & ex_mol_bit[m] &&
+ molecule[i] != molecule[j]) return 1;
}
}
diff --git a/src/npair.h b/src/npair.h
index 4e5e3f5dfd38619db6a76c3f84e230019dfb9d12..6941b86164c674a81ecfd282af718fafe6aa646a 100644
--- a/src/npair.h
+++ b/src/npair.h
@@ -79,7 +79,7 @@ class NPair : protected Pointers {
double bininvx,bininvy,bininvz;
int *atom2bin,*bins;
int *binhead;
-
+
// data from NStencil class
int nstencil;
diff --git a/src/npair_full_bin.h b/src/npair_full_bin.h
index 432fb3cbf8ba32532e82b46816a1aba80550ea19..56c338e3603d5e765dacae5aa8de81a9b8379b5a 100644
--- a/src/npair_full_bin.h
+++ b/src/npair_full_bin.h
@@ -15,7 +15,7 @@
NPairStyle(full/bin,
NPairFullBin,
- NP_FULL | NP_BIN | NP_MOLONLY |
+ NP_FULL | NP_BIN | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
#else
diff --git a/src/npair_full_bin_atomonly.h b/src/npair_full_bin_atomonly.h
index f8c33d95588c3e814ab4b96190c113c7505085b0..0845d1ecef2418c09a8b1973dce069df9053d993 100644
--- a/src/npair_full_bin_atomonly.h
+++ b/src/npair_full_bin_atomonly.h
@@ -16,7 +16,7 @@
NPairStyle(full/bin/atomonly,
NPairFullBinAtomonly,
NP_FULL | NP_BIN | NP_ATOMONLY |
- NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
+ NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
#else
diff --git a/src/npair_full_bin_ghost.h b/src/npair_full_bin_ghost.h
index a09aab851235b097a9082d0f54c4a47ec13d87f1..c5a86e68af5a0d367d37a813b37c2938a6711ef2 100644
--- a/src/npair_full_bin_ghost.h
+++ b/src/npair_full_bin_ghost.h
@@ -15,7 +15,7 @@
NPairStyle(full/bin/ghost,
NPairFullBinGhost,
- NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF |
+ NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
#else
diff --git a/src/npair_full_nsq_ghost.h b/src/npair_full_nsq_ghost.h
index 3e259ed0989771462b0ec3e3eb512ffd530b452f..58cd73c392dbfb380174ec8e2358321574a8487e 100644
--- a/src/npair_full_nsq_ghost.h
+++ b/src/npair_full_nsq_ghost.h
@@ -15,7 +15,7 @@
NPairStyle(full/nsq/ghost,
NPairFullNsqGhost,
- NP_FULL | NP_NSQ | NP_GHOST | NP_NEWTON | NP_NEWTOFF |
+ NP_FULL | NP_NSQ | NP_GHOST | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
#else
diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp
index 6bbef0700a36e681d444217d447c2fc421133952..6da44b4a5cfc252ab8c449fd12ed36d282dfbb36 100644
--- a/src/npair_half_bin_atomonly_newton.cpp
+++ b/src/npair_half_bin_atomonly_newton.cpp
@@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NPairHalfBinAtomonlyNewton::NPairHalfBinAtomonlyNewton(LAMMPS *lmp) :
+NPairHalfBinAtomonlyNewton::NPairHalfBinAtomonlyNewton(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------
diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp
index 38621224c49df568fb7ed6b44a8c69ab7e2a6e1b..4ec6685e1d4580024458891ae3da7a436b79753b 100644
--- a/src/npair_half_respa_bin_newton_tri.cpp
+++ b/src/npair_half_respa_bin_newton_tri.cpp
@@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NPairHalfRespaBinNewtonTri::NPairHalfRespaBinNewtonTri(LAMMPS *lmp) :
+NPairHalfRespaBinNewtonTri::NPairHalfRespaBinNewtonTri(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------
diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp
index a8be3ce691092d7843e03a1147afc9a8ccc79836..4f4ecccb165d4289108abcbade6ff14d51ae9c8b 100644
--- a/src/npair_half_size_bin_newton.cpp
+++ b/src/npair_half_size_bin_newton.cpp
@@ -190,7 +190,7 @@ void NPairHalfSizeBinNewton::build(NeighList *list)
nn += dnum;
}
}
-
+
n++;
}
}
diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp
index 1107f73026240fb75ac1bd1b1d79e239b3ee279d..559eb09a7a5f731e4a1398f36644bb0d8a03f7f5 100644
--- a/src/npair_half_size_bin_newton_tri.cpp
+++ b/src/npair_half_size_bin_newton_tri.cpp
@@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NPairHalfSizeBinNewtonTri::NPairHalfSizeBinNewtonTri(LAMMPS *lmp) :
+NPairHalfSizeBinNewtonTri::NPairHalfSizeBinNewtonTri(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------
diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h
index 62077f85df0f3dce5dee255f9e20767401c95192..deff301909196cd6f8cb94c7a1db3c89319f0efc 100644
--- a/src/npair_skip_respa.h
+++ b/src/npair_skip_respa.h
@@ -15,8 +15,8 @@
NPairStyle(skip/half/respa,
NPairSkipRespa,
- NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
- NP_NSQ | NP_BIN | NP_MULTI |
+ NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
+ NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
#else
diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp
index 98e757e5c7cc1fd361b3e98666467d940adbe87f..e8d19dedcaf46b6461e9fd989d0596af89c6624c 100644
--- a/src/npair_skip_size.cpp
+++ b/src/npair_skip_size.cpp
@@ -32,7 +32,7 @@ NPairSkipSize::NPairSkipSize(LAMMPS *lmp) : NPair(lmp) {}
/* ----------------------------------------------------------------------
build skip list for subset of types from parent list
iskip and ijskip flag which atom types and type pairs to skip
- if list requests it, preserve shear history via fix shear/history
+ if list requests it, preserve shear history via fix shear/history
------------------------------------------------------------------------- */
void NPairSkipSize::build(NeighList *list)
diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h
index 9573396641ecc841a28e56c29c04a4b58adb13d2..b462c9dc974aaf5677f57e042b803594b6cebed6 100644
--- a/src/npair_skip_size.h
+++ b/src/npair_skip_size.h
@@ -15,7 +15,7 @@
NPairStyle(skip/half/size,
NPairSkipSize,
- NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI |
+ NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
#else
diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp
index 996e9939df4f555e0c1e2fc19542e358029e3ae8..da9dd57047444fd09e85ecfcb70335438b07aa60 100644
--- a/src/npair_skip_size_off2on.cpp
+++ b/src/npair_skip_size_off2on.cpp
@@ -33,7 +33,7 @@ NPairSkipSizeOff2on::NPairSkipSizeOff2on(LAMMPS *lmp) : NPair(lmp) {}
build skip list for subset of types from parent list
iskip and ijskip flag which atom types and type pairs to skip
parent non-skip list used newton off, this skip list is newton on
- if list requests it, preserve shear history via fix shear/history
+ if list requests it, preserve shear history via fix shear/history
------------------------------------------------------------------------- */
void NPairSkipSizeOff2on::build(NeighList *list)
diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h
index 4b4e9a9c2938ccea1ab848cc769dd577f28685de..dab32f04ff10c8b7dc910f934ef5b4100dcdd689 100644
--- a/src/npair_skip_size_off2on.h
+++ b/src/npair_skip_size_off2on.h
@@ -15,8 +15,8 @@
NPairStyle(skip/size/off2on,
NPairSkipSizeOff2on,
- NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
- NP_NSQ | NP_BIN | NP_MULTI |
+ NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
+ NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
#else
diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp
index a4c16255905afdf5da21c0d87cd67b3385134bc7..7377feec5bbefe495242deadff125c48b3fa404e 100644
--- a/src/npair_skip_size_off2on_oneside.cpp
+++ b/src/npair_skip_size_off2on_oneside.cpp
@@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) :
+NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------
@@ -35,7 +35,7 @@ NPairSkipSizeOff2onOneside::NPairSkipSizeOff2onOneside(LAMMPS *lmp) :
iskip and ijskip flag which atom types and type pairs to skip
parent non-skip list used newton off and was not onesided,
this skip list is newton on and onesided
- if list requests it, preserve shear history via fix shear/history
+ if list requests it, preserve shear history via fix shear/history
------------------------------------------------------------------------- */
void NPairSkipSizeOff2onOneside::build(NeighList *list)
diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h
index 9f3c06e7bc68f05ca4b652cb98c27faf75154b6b..73448ca279c17ea7fa9eefa86f506b436791c708 100644
--- a/src/npair_skip_size_off2on_oneside.h
+++ b/src/npair_skip_size_off2on_oneside.h
@@ -15,8 +15,8 @@
NPairStyle(skip/size/off2on/oneside,
NPairSkipSizeOff2onOneside,
- NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
- NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF |
+ NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
+ NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
#else
diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp
index 1f2b666dfbe6606565b23c22c9c9d63f2e93806e..0986c40dd442176d63056eea3eeeae9b2f16990d 100644
--- a/src/nstencil_full_bin_2d.cpp
+++ b/src/nstencil_full_bin_2d.cpp
@@ -28,7 +28,7 @@ NStencilFullBin2d::NStencilFullBin2d(LAMMPS *lmp) : NStencil(lmp) {}
void NStencilFullBin2d::create()
{
int i,j;
-
+
nstencil = 0;
for (j = -sy; j <= sy; j++)
diff --git a/src/nstencil_full_bin_2d.h b/src/nstencil_full_bin_2d.h
index 18f848f275c9649b426385760af18eb53f81e66e..d85063596fe175491a56fc5bf925c404b4c894a3 100644
--- a/src/nstencil_full_bin_2d.h
+++ b/src/nstencil_full_bin_2d.h
@@ -15,7 +15,7 @@
NStencilStyle(full/bin/2d,
NStencilFullBin2d,
- NS_FULL | NS_BIN | NS_2D |
+ NS_FULL | NS_BIN | NS_2D |
NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
#else
diff --git a/src/nstencil_full_bin_3d.h b/src/nstencil_full_bin_3d.h
index d9acc9c5351c776e08ae8eb39165a69c5667d35f..facddd8ead40fa7cf38db26f4219a555f6a880db 100644
--- a/src/nstencil_full_bin_3d.h
+++ b/src/nstencil_full_bin_3d.h
@@ -15,7 +15,7 @@
NStencilStyle(full/bin/3d,
NStencilFullBin3d,
- NS_FULL | NS_BIN | NS_3D |
+ NS_FULL | NS_BIN | NS_3D |
NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
#else
diff --git a/src/nstencil_full_ghost_bin_2d.h b/src/nstencil_full_ghost_bin_2d.h
index af47913e7f5945f699c6cdb544a51efb0683254b..531c7d2eb1d064ab13564d1897002a5a2d43bf15 100644
--- a/src/nstencil_full_ghost_bin_2d.h
+++ b/src/nstencil_full_ghost_bin_2d.h
@@ -15,7 +15,7 @@
NStencilStyle(full/ghost/bin/2d,
NStencilFullGhostBin2d,
- NS_FULL | NS_GHOST | NS_BIN | NS_2D |
+ NS_FULL | NS_GHOST | NS_BIN | NS_2D |
NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
#else
diff --git a/src/nstencil_full_ghost_bin_3d.h b/src/nstencil_full_ghost_bin_3d.h
index beca6573de9a766679846339b1faa25931ac8c45..ed4ca6c4d6c8fad7ed6817ed68661525ede66ebd 100644
--- a/src/nstencil_full_ghost_bin_3d.h
+++ b/src/nstencil_full_ghost_bin_3d.h
@@ -15,7 +15,7 @@
NStencilStyle(full/ghost/bin/3d,
NStencilFullGhostBin3d,
- NS_FULL | NS_GHOST | NS_BIN | NS_3D |
+ NS_FULL | NS_GHOST | NS_BIN | NS_3D |
NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
#else
diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_full_multi_2d.h
index 8154144eda58ecdf559bc1e18d4552f592719960..f78eecc55fda8aae7d5354cacb02de00bcd1b4a5 100644
--- a/src/nstencil_full_multi_2d.h
+++ b/src/nstencil_full_multi_2d.h
@@ -15,7 +15,7 @@
NStencilStyle(full/multi/2d,
NStencilFullMulti2d,
- NS_FULL | NS_MULTI | NS_2D |
+ NS_FULL | NS_MULTI | NS_2D |
NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI)
#else
diff --git a/src/nstencil_half_bin_2d_newtoff.cpp b/src/nstencil_half_bin_2d_newtoff.cpp
index be5bc81dbfba8ed2e6b70cd3670e198f6f4bbc46..e51db6fe7a4161b4db8e7b1f1ef784687299544b 100644
--- a/src/nstencil_half_bin_2d_newtoff.cpp
+++ b/src/nstencil_half_bin_2d_newtoff.cpp
@@ -19,7 +19,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NStencilHalfBin2dNewtoff::NStencilHalfBin2dNewtoff(LAMMPS *lmp) :
+NStencilHalfBin2dNewtoff::NStencilHalfBin2dNewtoff(LAMMPS *lmp) :
NStencil(lmp) {}
/* ----------------------------------------------------------------------
diff --git a/src/nstencil_half_bin_2d_newton_tri.cpp b/src/nstencil_half_bin_2d_newton_tri.cpp
index 3a645a74345f7c1823bc9e3030d785ebebb2bed1..4f89b1c326661b428e11af25b063b2961076c540 100644
--- a/src/nstencil_half_bin_2d_newton_tri.cpp
+++ b/src/nstencil_half_bin_2d_newton_tri.cpp
@@ -19,7 +19,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NStencilHalfBin2dNewtonTri::NStencilHalfBin2dNewtonTri(LAMMPS *lmp) :
+NStencilHalfBin2dNewtonTri::NStencilHalfBin2dNewtonTri(LAMMPS *lmp) :
NStencil(lmp) {}
/* ----------------------------------------------------------------------
diff --git a/src/nstencil_half_bin_3d_newtoff.cpp b/src/nstencil_half_bin_3d_newtoff.cpp
index 44678b05df5bf5f5ed3c4a8f031bb4d6abf78ac3..433de400c20d63793e356647c951d86d4f21eca9 100644
--- a/src/nstencil_half_bin_3d_newtoff.cpp
+++ b/src/nstencil_half_bin_3d_newtoff.cpp
@@ -19,7 +19,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NStencilHalfBin3dNewtoff::NStencilHalfBin3dNewtoff(LAMMPS *lmp) :
+NStencilHalfBin3dNewtoff::NStencilHalfBin3dNewtoff(LAMMPS *lmp) :
NStencil(lmp) {}
/* ----------------------------------------------------------------------
diff --git a/src/nstencil_half_bin_3d_newton_tri.cpp b/src/nstencil_half_bin_3d_newton_tri.cpp
index 9e8c41f97a22e0fa88ac3320335e60cab532799d..691ce0bb8095dca0db721a5bc04f350aaa9cc63f 100644
--- a/src/nstencil_half_bin_3d_newton_tri.cpp
+++ b/src/nstencil_half_bin_3d_newton_tri.cpp
@@ -19,7 +19,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-NStencilHalfBin3dNewtonTri::NStencilHalfBin3dNewtonTri(LAMMPS *lmp) :
+NStencilHalfBin3dNewtonTri::NStencilHalfBin3dNewtonTri(LAMMPS *lmp) :
NStencil(lmp) {}
/* ----------------------------------------------------------------------
diff --git a/src/nstencil_half_ghost_bin_2d_newtoff.h b/src/nstencil_half_ghost_bin_2d_newtoff.h
index 3b70f0042a7fdd8ac1b0dc072b147570b2db6cd6..3286810c1c8e2d6c3c3867b2a163aae0eb594a47 100644
--- a/src/nstencil_half_ghost_bin_2d_newtoff.h
+++ b/src/nstencil_half_ghost_bin_2d_newtoff.h
@@ -15,7 +15,7 @@
NStencilStyle(half/ghost/bin/2d/newtoff,
NStencilHalfGhostBin2dNewtoff,
- NS_HALF | NS_GHOST | NS_BIN | NS_2D |
+ NS_HALF | NS_GHOST | NS_BIN | NS_2D |
NS_NEWTOFF | NS_ORTHO | NS_TRI)
#else
diff --git a/src/pair.cpp b/src/pair.cpp
index d90ed8bb43a90e422dccf6b39a296b092d2e938f..06792060ce507ad32ee9c97fd2481c47ca8a2a7d 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -814,6 +814,16 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
if (vflag_atom == 0) vflag_either = 0;
if (vflag_either == 0 && eflag_either == 0) evflag = 0;
} else vflag_fdotr = 0;
+
+
+ // run ev_setup option for USER-TALLY computes
+
+ if (num_tally_compute > 0) {
+ for (int k=0; k < num_tally_compute; ++k) {
+ Compute *c = list_tally_compute[k];
+ c->pair_setup_callback(eflag,vflag);
+ }
+ }
}
/* ----------------------------------------------------------------------
diff --git a/src/pair.h b/src/pair.h
index dd859e5f2a07ca2b99ba288302a03b2f17d1cbbe..b57004d965c535b7583597b04b01fd6c22e7a61d 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -245,7 +245,7 @@ class Pair : protected Pointers {
ubuf(int arg) : i(arg) {}
};
- inline int sbmask(int j) {
+ inline int sbmask(int j) const {
return j >> SBBITS & 3;
}
};
diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h
index 0e3376b7894abf73180fbfcb8fc640fba5162f39..c18c442a185a390cf6e70782d22ac4b0a48bf56f 100644
--- a/src/pair_lj_smooth_linear.h
+++ b/src/pair_lj_smooth_linear.h
@@ -14,6 +14,7 @@
#ifdef PAIR_CLASS
PairStyle(lj/smooth/linear,PairLJSmoothLinear)
+PairStyle(lj/sf,PairLJSmoothLinear)
#else
diff --git a/src/set.cpp b/src/set.cpp
index 4ed07d423b112fd59c51ee8e3f24c73dbe8ab1b3..59625b7e6cb086c47c1d5d48d124457cd1e30d5b 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -327,15 +327,18 @@ void Set::command(int narg, char **arg)
ximageflag = yimageflag = zimageflag = 0;
if (strcmp(arg[iarg+1],"NULL") != 0) {
ximageflag = 1;
- ximage = force->inumeric(FLERR,arg[iarg+1]);
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else ximage = force->inumeric(FLERR,arg[iarg+1]);
}
if (strcmp(arg[iarg+2],"NULL") != 0) {
yimageflag = 1;
- yimage = force->inumeric(FLERR,arg[iarg+2]);
+ if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+ else yimage = force->inumeric(FLERR,arg[iarg+2]);
}
if (strcmp(arg[iarg+3],"NULL") != 0) {
zimageflag = 1;
- zimage = force->inumeric(FLERR,arg[iarg+3]);
+ if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+ else zimage = force->inumeric(FLERR,arg[iarg+3]);
}
if (ximageflag && ximage && !domain->xperiodic)
error->all(FLERR,
@@ -585,6 +588,28 @@ void Set::set(int keyword)
}
}
+ // check if properties of atoms in rigid bodies are updated
+ // that are cached as per-body data.
+ switch (keyword) {
+ case X:
+ case Y:
+ case Z:
+ case MOLECULE:
+ case MASS:
+ case ANGMOM:
+ case SHAPE:
+ case DIAMETER:
+ case DENSITY:
+ case QUAT:
+ case IMAGE:
+ if (modify->check_rigid_list_overlap(select))
+ error->warning(FLERR,"Changing a property of atoms in rigid bodies "
+ "that has no effect unless rigid bodies are rebuild");
+ break;
+ default: // assume no conflict for all other properties
+ break;
+ }
+
// loop over selected atoms
AtomVecEllipsoid *avec_ellipsoid =
@@ -789,6 +814,9 @@ void Set::set(int keyword)
int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
+ if (varflag1) ximage = static_cast<int>(xvalue);
+ if (varflag2) yimage = static_cast<int>(yvalue);
+ if (varflag3) zimage = static_cast<int>(zvalue);
if (ximageflag) xbox = ximage;
if (yimageflag) ybox = yimage;
if (zimageflag) zbox = zimage;
diff --git a/src/special.cpp b/src/special.cpp
index 3fb5ec8077e21130009981b82f69958131072fe7..4697fc40a63b594841ce3448b6c032026f238460 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -27,10 +27,6 @@
using namespace LAMMPS_NS;
-// allocate space for static class variable
-
-Special *Special::sptr;
-
/* ---------------------------------------------------------------------- */
Special::Special(LAMMPS *lmp) : Pointers(lmp)
@@ -120,8 +116,7 @@ void Special::build()
// when receive buffer, scan tags for atoms I own
// when find one, increment nspecial count for that atom
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,1,ring_one,NULL);
+ comm->ring(size,sizeof(tagint),buf,1,ring_one,NULL,(void *)this);
memory->destroy(buf);
}
@@ -178,8 +173,7 @@ void Special::build()
// when receive buffer, scan 2nd-atom tags for atoms I own
// when find one, add 1st-atom tag to onetwo list for 2nd atom
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,2,ring_two,NULL);
+ comm->ring(size,sizeof(tagint),buf,2,ring_two,NULL,(void *)this);
memory->destroy(buf);
}
@@ -226,8 +220,7 @@ void Special::build()
// when find one, increment 1-3 count by # of 1-2 neighbors of my atom,
// subtracting one since my list will contain original atom
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,3,ring_three,buf);
+ comm->ring(size,sizeof(tagint),buf,3,ring_three,buf,(void *)this);
// extract count from buffer that has cycled back to me
// nspecial[i][1] = # of 1-3 neighbors of atom i
@@ -287,8 +280,7 @@ void Special::build()
// exclude the atom whose tag = original
// this process may include duplicates but they will be culled later
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,4,ring_four,buf);
+ comm->ring(size,sizeof(tagint),buf,4,ring_four,buf,(void *)this);
// fill onethree with buffer values that have been returned to me
// sanity check: accumulated buf[i+3] count should equal
@@ -343,8 +335,7 @@ void Special::build()
// when find one, increment 1-4 count by # of 1-2 neighbors of my atom
// may include duplicates and original atom but they will be culled later
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,5,ring_five,buf);
+ comm->ring(size,sizeof(tagint),buf,5,ring_five,buf,(void *)this);
// extract count from buffer that has cycled back to me
// nspecial[i][2] = # of 1-4 neighbors of atom i
@@ -402,8 +393,7 @@ void Special::build()
// incrementing the count in buf(i+4)
// this process may include duplicates but they will be culled later
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,6,ring_six,buf);
+ comm->ring(size,sizeof(tagint),buf,6,ring_six,buf,(void *)this);
// fill onefour with buffer values that have been returned to me
// sanity check: accumulated buf[i+2] count should equal
@@ -744,8 +734,7 @@ void Special::angle_trim()
// when receive buffer, scan list of 1,3 atoms looking for atoms I own
// when find one, scan its 1-3 neigh list and mark I,J as in an angle
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,7,ring_seven,NULL);
+ comm->ring(size,sizeof(tagint),buf,7,ring_seven,NULL,(void *)this);
// delete 1-3 neighbors if they are not flagged in dflag
@@ -850,8 +839,7 @@ void Special::dihedral_trim()
// when receive buffer, scan list of 1,4 atoms looking for atoms I own
// when find one, scan its 1-4 neigh list and mark I,J as in a dihedral
- sptr = this;
- comm->ring(size,sizeof(tagint),buf,8,ring_eight,NULL);
+ comm->ring(size,sizeof(tagint),buf,8,ring_eight,NULL,(void *)this);
// delete 1-4 neighbors if they are not flagged in dflag
@@ -894,8 +882,9 @@ void Special::dihedral_trim()
when find one, increment nspecial count for that atom
------------------------------------------------------------------------- */
-void Special::ring_one(int ndatum, char *cbuf)
+void Special::ring_one(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
@@ -914,8 +903,9 @@ void Special::ring_one(int ndatum, char *cbuf)
when find one, add 1st-atom tag to onetwo list for 2nd atom
------------------------------------------------------------------------- */
-void Special::ring_two(int ndatum, char *cbuf)
+void Special::ring_two(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int nlocal = atom->nlocal;
@@ -937,8 +927,9 @@ void Special::ring_two(int ndatum, char *cbuf)
subtracting one since my list will contain original atom
------------------------------------------------------------------------- */
-void Special::ring_three(int ndatum, char *cbuf)
+void Special::ring_three(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
@@ -968,8 +959,9 @@ void Special::ring_three(int ndatum, char *cbuf)
this process may include duplicates but they will be culled later
------------------------------------------------------------------------- */
-void Special::ring_four(int ndatum, char *cbuf)
+void Special::ring_four(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
@@ -1004,8 +996,9 @@ void Special::ring_four(int ndatum, char *cbuf)
may include duplicates and original atom but they will be culled later
------------------------------------------------------------------------- */
-void Special::ring_five(int ndatum, char *cbuf)
+void Special::ring_five(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
@@ -1033,8 +1026,9 @@ void Special::ring_five(int ndatum, char *cbuf)
this process may include duplicates but they will be culled later
------------------------------------------------------------------------- */
-void Special::ring_six(int ndatum, char *cbuf)
+void Special::ring_six(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
@@ -1065,8 +1059,9 @@ void Special::ring_six(int ndatum, char *cbuf)
when find one, scan its 1-3 neigh list and mark I,J as in an angle
------------------------------------------------------------------------- */
-void Special::ring_seven(int ndatum, char *cbuf)
+void Special::ring_seven(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
@@ -1105,8 +1100,9 @@ void Special::ring_seven(int ndatum, char *cbuf)
when find one, scan its 1-4 neigh list and mark I,J as in a dihedral
------------------------------------------------------------------------- */
-void Special::ring_eight(int ndatum, char *cbuf)
+void Special::ring_eight(int ndatum, char *cbuf, void *ptr)
{
+ Special *sptr = (Special *) ptr;
Atom *atom = sptr->atom;
int **nspecial = atom->nspecial;
int nlocal = atom->nlocal;
diff --git a/src/special.h b/src/special.h
index fbaad5ea343e8b70872528ceb1a5cb040ae5e4c3..9f25200336c597276c9c9ed5d2427be12debd3ef 100644
--- a/src/special.h
+++ b/src/special.h
@@ -39,18 +39,16 @@ class Special : protected Pointers {
void combine();
void fix_alteration();
- // static variable for ring communication callback to access class data
// callback functions for ring communication
- static Special *sptr;
- static void ring_one(int, char *);
- static void ring_two(int, char *);
- static void ring_three(int, char *);
- static void ring_four(int, char *);
- static void ring_five(int, char *);
- static void ring_six(int, char *);
- static void ring_seven(int, char *);
- static void ring_eight(int, char *);
+ static void ring_one(int, char *, void *);
+ static void ring_two(int, char *, void *);
+ static void ring_three(int, char *, void *);
+ static void ring_four(int, char *, void *);
+ static void ring_five(int, char *, void *);
+ static void ring_six(int, char *, void *);
+ static void ring_seven(int, char *, void *);
+ static void ring_eight(int, char *, void *);
};
}
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 18deecb1a8cb03ff619535f2c53f42dadc4e1d96..d4f7c5cc9e1434e86e8efb45dbcb7c0015ef8a25 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -402,6 +402,15 @@ void Thermo::compute(int flag)
firststep = 1;
}
+/* ----------------------------------------------------------------------
+ call function to compute property
+------------------------------------------------------------------------- */
+
+void Thermo::call_vfunc(int ifield)
+{
+ (this->*vfunc[ifield])();
+}
+
/* ----------------------------------------------------------------------
check for lost atoms, return current number of atoms
------------------------------------------------------------------------- */
diff --git a/src/thermo.h b/src/thermo.h
index d87e8fce3d9e98cb26be277ea9aeeaf5e2f6984f..de2a46dec42f3a87c90c9fd7cac184a178c652ef 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -18,8 +18,13 @@
namespace LAMMPS_NS {
+class DumpNetCDF;
+class DumpNetCDFMPIIO;
+
class Thermo : protected Pointers {
friend class MinCG; // accesses compute_pe
+ friend class DumpNetCDF; // accesses thermo properties
+ friend class DumpNetCDFMPIIO; // accesses thermo properties
public:
char *style;
@@ -112,6 +117,7 @@ class Thermo : protected Pointers {
typedef void (Thermo::*FnPtr)();
void addfield(const char *, FnPtr, int);
FnPtr *vfunc; // list of ptrs to functions
+ void call_vfunc(int ifield);
void compute_compute(); // functions that compute a single value
void compute_fix(); // via calls to Compute,Fix,Variable classes
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 82b6efbe1b8cadc2cb798feb301d7b2a3d9a146d..260a11bb4ee90dc2116907688e9b5bda4503e4cb 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -68,6 +68,12 @@ void Velocity::command(int narg, char **arg)
if (igroup == -1) error->all(FLERR,"Could not find velocity group ID");
groupbit = group->bitmask[igroup];
+ // check if velocities of atoms in rigid bodies are updated
+
+ if (modify->check_rigid_group_overlap(groupbit))
+ error->warning(FLERR,"Changing velocities of atoms in rigid bodies. "
+ "This has no effect unless rigid bodies are rebuild");
+
// identify style
if (strcmp(arg[1],"create") == 0) style = CREATE;
diff --git a/src/version.h b/src/version.h
index dc0ebe76b80c1ae1042af64e55319af63eb1eb56..c2cdc6afd6627eee4ef7f4f0cb36082f942d6c7e 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "19 May 2017"
+#define LAMMPS_VERSION "20 Jun 2017"
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 77e2cb05d951b11d81f9091a0c4b320163353f12..ad6c756558eb7870b4b03f0c35393930d0261f22 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -185,7 +185,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
if (strcmp(arg[iarg],"fileper") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
if (!multiproc)
- error->all(FLERR,"Cannot use write_restart fileper "
+ error->all(FLERR,"Cannot use write_restart fileper "
"without % in restart file name");
int nper = force->inumeric(FLERR,arg[iarg+1]);
if (nper <= 0) error->all(FLERR,"Illegal write_restart command");
@@ -203,7 +203,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
} else if (strcmp(arg[iarg],"nfile") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
if (!multiproc)
- error->all(FLERR,"Cannot use write_restart nfile "
+ error->all(FLERR,"Cannot use write_restart nfile "
"without % in restart file name");
int nfile = force->inumeric(FLERR,arg[iarg+1]);
if (nfile <= 0) error->all(FLERR,"Illegal write_restart command");