From ffc252e7843ca22b36fe4265bc2a9b4b2653539c Mon Sep 17 00:00:00 2001
From: stamoor <stamoor@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 23 Jun 2016 21:03:58 +0000
Subject: [PATCH] Adding Kokkos ReaxFF files
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15216 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
doc/src/fix_qeq_reax.txt | 26 ++++++++++++++++++++++++++
doc/src/pair_reax_c.txt | 40 ++++++++++++++++++++++++++++++++++++++--
2 files changed, 64 insertions(+), 2 deletions(-)
diff --git a/doc/src/fix_qeq_reax.txt b/doc/src/fix_qeq_reax.txt
index d6d0f0cfeb..e2c3d5d02a 100644
--- a/doc/src/fix_qeq_reax.txt
+++ b/doc/src/fix_qeq_reax.txt
@@ -7,6 +7,7 @@
:line
fix qeq/reax command :h3
+fix qeq/reax/kk command :h3
[Syntax:]
@@ -68,6 +69,31 @@ be used with the {start/stop} keywords of the "run"_run.html command.
This fix is invoked during "energy minimization"_minimize.html.
+: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_accelerate"_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_accelerate"_Section_accelerate.html of the manual for
+more instructions on how to use the accelerated styles effectively.
+
+:line
+
[Restrictions:]
This fix is part of the USER-REAXC package. It is only enabled if
diff --git a/doc/src/pair_reax_c.txt b/doc/src/pair_reax_c.txt
index 95d39759be..e4cc922220 100644
--- a/doc/src/pair_reax_c.txt
+++ b/doc/src/pair_reax_c.txt
@@ -7,6 +7,7 @@
:line
pair_style reax/c command :h3
+pair_style reax/c/kk command :h3
[Syntax:]
@@ -42,6 +43,14 @@ the most up-to-date version of ReaxFF as of summer 2010. For more
technical details about the pair reax/c implementation of ReaxFF, see
the "(Aktulga)"_#Aktulga paper.
+The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is
+derived from the {reax/c} style. The Kokkos version can run on GPUs and
+can also use OpenMP multithreading. For more information about the Kokkos package,
+see "Section_packages"_Section_packages.html#kokkos and "Section_accelerate"_accelerate_kokkos.html.
+One important consideration when using the {reax/c/kk} style is the choice of either
+half or full neighbor lists. This setting can be changed using the Kokkos "package"_package.html
+command.
+
The {reax/c} style differs from the "pair_style reax"_pair_reax.html
command in the lo-level implementation details. The {reax} style is a
Fortran library, linked to LAMMPS. The {reax/c} style was initially
@@ -117,9 +126,11 @@ control file. Note: Force field files are different for the original
or lg corrected pair styles, using wrong ffield file generates an error message.
Optional keywords {safezone} and {mincap} are used for allocating
-reax/c arrays. Increase these values can avoid memory problems, such
+reax/c arrays. Increasing these values can avoid memory problems, such
as segmentation faults and bondchk failed errors, that could occur under
-certain conditions.
+certain conditions. These keywords aren't used by the Kokkos version, which
+instead uses a more robust memory allocation scheme that checks if the sizes of
+the arrays have been exceeded and automatically allocates more memory.
The thermo variable {evdwl} stores the sum of all the ReaxFF potential
energy contributions, with the exception of the Coulombic and charge
@@ -272,6 +283,31 @@ 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
+
+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_accelerate"_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_accelerate"_Section_accelerate.html of the manual for
+more instructions on how to use the accelerated styles effectively.
+
+:line
+
[Restrictions:]
This pair style is part of the USER-REAXC package. It is only enabled
--
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