49e83b4348
patch 21Feb17 sync with GHub
2017-02-21 16:07:26 -07:00
6e89ccd522
Merge pull request #385 from akohlmey/collected-small-bugfixes
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collected small bugfixes and updates
2017-02-21 15:59:06 -07:00
53f3df5bfc
Merge pull request #384 from lammps/another_neigh_refactor
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more neighbor list changes, some new options
2017-02-21 15:57:23 -07:00
3dbbea342a
remove a debug print line
2017-02-21 15:57:03 -07:00
b70c670aac
Merge pull request #383 from stanmoore1/rshan_class2_kk
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Kokkos version of class2 bond, angle, dihedral, and improper from Ray Shan
2017-02-21 15:52:10 -07:00
1d17cae407
Merge pull request #382 from timattox/master_kokkos_neigh_bugfix
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neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies
2017-02-21 15:51:35 -07:00
429264a12b
Merge pull request #380 from hheenen/core_shell_documentation
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updated documentation and examples for coreshell
2017-02-21 15:50:53 -07:00
d001a09345
Merge pull request #379 from ndtrung81/pppm-gpu-compute-group-group
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Fixed bugs with pppm/gpu when used with compute group/group
2017-02-21 15:50:28 -07:00
cb9d42da08
Merge pull request #378 from timattox/USER-DPD_ssa_update
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USER-DPD: performance optimizations to ssa_update() in fix_shardlow
2017-02-21 15:50:07 -07:00
7185ec92b3
Merge pull request #377 from stanmoore1/kokkos_update
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Kokkos library update
2017-02-21 15:49:50 -07:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
a88136c3f5
correct a logic bug in fix wall/gran/region
2017-02-17 17:58:24 -05:00
ce20c7ffe9
remove debug code
2017-02-17 12:42:07 -05:00
4a80df3a99
more neighbor list changes, some new options
2017-02-15 16:45:33 -07:00
5f93fad012
Add copymode protection to class2 styles
2017-02-15 13:56:16 -07:00
ccaec315db
Updating docs for Kokkos class2
2017-02-15 13:00:33 -07:00
c6c1852b3b
Fix a few issues with Kokkos class2 files
2017-02-15 12:44:54 -07:00
69a8e19dc5
Add files from Ray Shan for Kokkos version of class2 angle, bond, etc.
2017-02-15 12:29:52 -07:00
928947dcea
neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies.
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This corresponds to a bugfix from commit 9161bd98
2017-02-15 11:49:34 -05:00
48070011d9
update names in example, too
2017-02-14 07:42:36 -05:00
0fb8dacc00
one more Finchham to Fincham change
2017-02-14 07:41:05 -05:00
6b923476b9
updated documentation and examples for coreshell
2017-02-14 13:14:22 +01:00
20806dd86a
Fixed bugs with pppm/gpu when used with compute group/group
2017-02-14 00:26:55 -06:00
90e5ae965d
Add missing flags to Kokkos Makefile
2017-02-13 11:19:46 -07:00
15008c9d18
USER-DPD: performance optimizations to ssa_update() in fix_shardlow
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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
2017-02-13 13:11:19 -05:00
33af7ab248
Remove merge line
2017-02-13 10:59:22 -07:00
8f9b2aca06
Removing unused files in Kokkos lib
2017-02-13 10:53:51 -07:00
383da816c2
Updating Kokkos lib
2017-02-13 10:50:34 -07:00
cb982f2f28
sync 13Feb17 patch back to GH
2017-02-13 09:05:03 -07:00
4843296d4e
Merge pull request #372 from akohlmey/fft-cleanup
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simplify FFT3d code by removing support for outdated FFT libraries
2017-02-13 08:53:13 -07:00
2bdda8f6c0
patch 12Feb17 - change int to tagint for compute group/group
2017-02-13 08:40:54 -07:00
0068ef5616
added molecule option to compute group/group command
2017-02-10 09:25:32 -07:00
02b0e6cc55
Merge pull request #375 from akohlmey/small-updates-and-fixes
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Small updates and fixes
2017-02-10 09:23:51 -07:00
fbb24c2406
Merge pull request #374 from agiliopadua/master
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Updated polarizer.py in USER-DRUDE to use coul/long/cs
2017-02-10 09:22:22 -07:00
a5f830c40c
fix typo
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(cherry picked from commit 6410797697
2017-02-08 14:33:45 -05:00
8c074a363a
Merge branch 'master' into small-updates-and-fixes
2017-02-08 14:32:44 -05:00
27aca14094
Updated polarizer.py to use coul/long/cs
2017-02-04 15:02:08 +01:00
191453e1c7
Merge branch 'master' into fft-cleanup
2017-02-03 16:53:10 -05:00
207adc3968
Merge pull request #373 from stanmoore1/kk_more_bugfixes
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Fixing Kokkos per-atom energy/virial issues
2017-02-03 14:45:31 -07:00
84c517159d
Merge pull request #368 from Pakketeretet2/kokkos_morse
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Kokkos morse
2017-02-03 14:45:07 -07:00
6ca377436f
Merge pull request #366 from rbberger/kokkos_lammps_bigbig_fix
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Fix data type of molecule array in npair_kokkos.h
2017-02-03 14:43:33 -07:00
dc34a32602
Merge pull request #362 from ibaned/warnings2
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fix Kokkos+kspace warnings
2017-02-03 14:43:12 -07:00
067119f6c6
Adding missing friend statement to pair_lj_class2_coul_cut_kokkos
2017-02-02 15:21:30 -07:00
1834a5e46c
Fixing more Kokkos per-atom and fdotr issues
2017-02-02 15:21:21 -07:00
6a4918b39a
Fixing typo in pair_buck_coul_cut_kokkos
2017-02-02 15:21:05 -07:00
5da0d39392
Fixing fdotr in pair_buck_coul_cut_kokkos
2017-02-02 13:35:51 -07:00
6f92429602
Fixing per-atom ev issue
2017-02-02 13:34:27 -07:00
38e0e4bb69
Add missing typedef in Kokkos pair styles
2017-02-02 13:24:05 -07:00
daf9f95381
Fixing Kokkos per-atom e/v issue
2017-02-02 13:09:52 -07:00
6595fde0a1
explain in more detail the handling of error checking for numerical inputs
2017-02-02 11:58:12 -05:00
