lammps:53f3df5bfc9419491d9ef65e8659f21aab1e2094 commits - 南方科技大学

Merge pull request #384 from lammps/another_neigh_refactor

2017-02-21T15:57:23-07:00

more neighbor list changes, some new options

remove a debug print line

2017-02-21T15:57:03-07:00

Merge pull request #383 from stanmoore1/rshan_class2_kk

2017-02-21T15:52:10-07:00

Kokkos version of class2 bond, angle, dihedral, and improper from Ray Shan

Merge pull request #382 from timattox/master_kokkos_neigh_bugfix

2017-02-21T15:51:35-07:00

neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies

Merge pull request #380 from hheenen/core_shell_documentation

2017-02-21T15:50:53-07:00

updated documentation and examples for coreshell

Merge pull request #379 from ndtrung81/pppm-gpu-compute-group-group

2017-02-21T15:50:28-07:00

Fixed bugs with pppm/gpu when used with compute group/group

Merge pull request #378 from timattox/USER-DPD_ssa_update

2017-02-21T15:50:07-07:00

USER-DPD: performance optimizations to ssa_update() in fix_shardlow

Merge pull request #377 from stanmoore1/kokkos_update

2017-02-21T15:49:50-07:00

Kokkos library update

new SNAP potential for W

2017-02-21T15:49:21-07:00

remove debug code

2017-02-17T12:42:07-05:00

more neighbor list changes, some new options

2017-02-15T16:45:33-07:00

Add copymode protection to class2 styles

2017-02-15T13:56:16-07:00

Updating docs for Kokkos class2

2017-02-15T13:00:33-07:00

Fix a few issues with Kokkos class2 files

2017-02-15T12:44:54-07:00

Add files from Ray Shan for Kokkos version of class2 angle, bond, etc.

2017-02-15T12:29:52-07:00

neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies.

2017-02-15T11:49:34-05:00

This corresponds to a bugfix from commit on neighbor.cpp

update names in example, too

2017-02-14T07:42:36-05:00

one more Finchham to Fincham change

2017-02-14T07:41:05-05:00

updated documentation and examples for coreshell

2017-02-14T13:14:22+01:00

Fixed bugs with pppm/gpu when used with compute group/group

2017-02-14T00:26:55-06:00

Add missing flags to Kokkos Makefile

2017-02-13T11:19:46-07:00

USER-DPD: performance optimizations to ssa_update() in fix_shardlow

2017-02-13T13:11:19-05:00

Overall improvements range from 2% to 18% on our benchmarks 1) Newton has to be turned on for SSA, so remove those conditionals 2) Rework the math in ssa_update() to eliminate many ops and temporaries 3) Split ssa_update() into two versions, based on DPD vs. DPDE 4) Reorder code in ssa_update_*() to reduce register pressure

Remove merge line

2017-02-13T10:59:22-07:00

Removing unused files in Kokkos lib

2017-02-13T10:53:51-07:00

Updating Kokkos lib

2017-02-13T10:50:34-07:00

sync 13Feb17 patch back to GH

2017-02-13T09:05:03-07:00

Merge pull request #372 from akohlmey/fft-cleanup

2017-02-13T08:53:13-07:00

simplify FFT3d code by removing support for outdated FFT libraries

patch 12Feb17 - change int to tagint for compute group/group

2017-02-13T08:40:54-07:00

added molecule option to compute group/group command

2017-02-10T09:25:32-07:00

Merge pull request #375 from akohlmey/small-updates-and-fixes

2017-02-10T09:23:51-07:00

Small updates and fixes

Merge pull request #374 from agiliopadua/master

2017-02-10T09:22:22-07:00

Updated polarizer.py in USER-DRUDE to use coul/long/cs

fix typo

2017-02-08T14:33:45-05:00

(cherry picked from commit )

Merge branch 'master' into small-updates-and-fixes

2017-02-08T14:32:44-05:00

Updated polarizer.py to use coul/long/cs

2017-02-04T15:02:08+01:00

Merge branch 'master' into fft-cleanup

2017-02-03T16:53:10-05:00

Merge pull request #373 from stanmoore1/kk_more_bugfixes

2017-02-03T14:45:31-07:00

Fixing Kokkos per-atom energy/virial issues

Merge pull request #368 from Pakketeretet2/kokkos_morse

2017-02-03T14:45:07-07:00

Kokkos morse

Merge pull request #366 from rbberger/kokkos_lammps_bigbig_fix

2017-02-03T14:43:33-07:00

Fix data type of molecule array in npair_kokkos.h

Merge pull request #362 from ibaned/warnings2

2017-02-03T14:43:12-07:00

fix Kokkos+kspace warnings

Adding missing friend statement to pair_lj_class2_coul_cut_kokkos

2017-02-02T15:21:30-07:00