diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 8590e33acec4e03028a9078392b81f992122067c..6e3e5d451e2274e9f3299e51b82d64dba078a10f 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="27 Oct 2016 version"> +<META NAME="docnumber" CONTENT="4 Nov 2016 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 -27 Oct 2016 version :c,h4 +4 Nov 2016 version :c,h4 Version info: :h4 diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index 734cdaa9942f957cdcc4ab975f46a860537a3646..cb2289259d767893cdd21f65ecbd1d8b7a35fc21 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -15,7 +15,7 @@ pair_style snap :pre [Examples:] pair_style snap -pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P :pre +pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre [Description:] @@ -27,9 +27,9 @@ it uses bispectrum components to characterize the local neighborhood of each atom in a very general way. The mathematical definition of the bispectrum calculation used by SNAP is identical -to that used of "compute sna/atom"_compute_sna_atom.html. +to that used by "compute sna/atom"_compute_sna_atom.html. In SNAP, the total energy is decomposed into a sum over -atom energies. The energy of atom {i} is +atom energies. The energy of atom {i } is expressed as a weighted sum over bispectrum components. :c,image(Eqs/pair_snap.jpg) @@ -183,8 +183,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Thompson2014) -[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint -available at "arXiv:1409.3880"_http://arxiv.org/abs/1409.3880 +[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, J Comp Phys, 285, 316 (2015). :link(Bartok2010) [(Bartok2010)] Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010). diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_phi b/src/MAKE/OPTIONS/Makefile.kokkos_phi index 8fc5591cd0a94dd64e0e8d3e867c779724a7413e..7e69cc033fdda9bb4191c158254afd8ca12f0c4d 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_phi +++ b/src/MAKE/OPTIONS/Makefile.kokkos_phi @@ -6,12 +6,12 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = mpiicpc +CC = mpicxx CCFLAGS = -g -O3 SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpiicpc +LINK = mpicxx LINKFLAGS = -g -O3 LIB = SIZE = size @@ -20,7 +20,7 @@ ARCHIVE = ar ARFLAGS = -rc SHLIBFLAGS = -shared KOKKOS_DEVICES = OpenMP -KOKKOS_ARCH = KNC +KOKKOS_ARCH = KNL # --------------------------------------------------------------------- # LAMMPS-specific settings, all OPTIONAL diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index a98263fad08b1d5bc2339bb88d6ee6d39c82300f..d9794023b0d7172f5e73716bf0a19e6193f2aa2f 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -22,6 +22,7 @@ #include "kokkos.h" #include "atom_kokkos.h" #include "comm_kokkos.h" +#include "comm_tiled_kokkos.h" #include "domain_kokkos.h" #include "neighbor_kokkos.h" #include "modify_kokkos.h" @@ -33,6 +34,7 @@ #include "atom.h" #include "comm_brick.h" +#include "comm_tiled.h" #include "domain.h" #include "neighbor.h" #include "modify.h" @@ -68,6 +70,13 @@ class CommKokkos : public CommBrick { ~CommKokkos() {} }; +class CommTiledKokkos : public CommTiled { + public: + CommTiledKokkos(class LAMMPS *lmp) : CommTiled(lmp) {} + CommTiledKokkos(class LAMMPS *lmp, Comm *oldcomm) : CommTiled(lmp,oldcomm) {} + ~CommTiledKokkos() {} +}; + class DomainKokkos : public Domain { public: DomainKokkos(class LAMMPS *lmp) : Domain(lmp) {} diff --git a/src/input.cpp b/src/input.cpp index c1279a967d561153aacf9475ab5370b3084fb893..258b4d7dd0ed35427e61a883c04278ad89ace8b9 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -27,6 +27,7 @@ #include "comm.h" #include "comm_brick.h" #include "comm_tiled.h" +#include "accelerator_kokkos.h" #include "group.h" #include "domain.h" #include "output.h" @@ -1465,7 +1466,10 @@ void Input::comm_style() } else if (strcmp(arg[0],"tiled") == 0) { if (comm->style == 1) return; Comm *oldcomm = comm; - comm = new CommTiled(lmp,oldcomm); + + if (lmp->kokkos) comm = new CommTiledKokkos(lmp,oldcomm); + else comm = new CommTiled(lmp,oldcomm); + delete oldcomm; } else error->all(FLERR,"Illegal comm_style command"); } diff --git a/src/version.h b/src/version.h index c6e869ccdedad1656b6dc5e20bba32742220b266..00fd53a095063ba82801513d0375f4a24f4500ee 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "27 Oct 2016" +#define LAMMPS_VERSION "4 Nov 2016"