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84ca5b53e3
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Moved hBN_shift example to ./examples/tersoff and removed ./examples/USER/misc/tersoff_shift
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2021-01-13 19:28:13 -07:00 |
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7bff94910f
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Created new set of tests for Tersoff variants
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2021-01-13 17:05:26 -07:00 |
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b28f6cb8ca
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Removed some tersoff variants from threebody test set
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2021-01-13 16:49:36 -07:00 |
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1f8faeda5b
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Merge branch 'whitespace-fix' into tersoff-shift
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2021-01-11 09:50:24 -05:00 |
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c779b749b5
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benchmark test for the optimized codes
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2021-01-11 16:26:06 +02:00 |
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cbca189490
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Merge branch 'master' into tersoff-shift
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2021-01-11 04:30:11 -05:00 |
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412d1c1b72
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rebless unit test data for tersoff shift bugfix
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2021-01-11 04:21:23 -05:00 |
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c21ec5f7e8
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attempt to reduce the negative performance impact of adding the shift option
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2021-01-11 04:20:43 -05:00 |
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ab3fdc718d
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pass local tests
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2021-01-11 10:33:26 +02:00 |
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eec0cc4921
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clean the codes
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2021-01-11 08:48:40 +02:00 |
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86264c85a5
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eliminating the discrepancies
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2021-01-11 08:43:15 +02:00 |
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b15bb11334
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remove trailing whitespace
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2021-01-08 12:26:04 -05:00 |
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102a6eba79
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Merge pull request #2506 from lammps/fft-flip-sign
Flip sign convention for FFTs used by KSpace methods
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2021-01-08 12:09:34 -05:00 |
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acb7cab150
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whitespace
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2021-01-07 21:52:09 -07:00 |
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91252176af
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Cleanup
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2021-01-07 21:49:25 -07:00 |
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7abab6dd0f
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Fix bug in Kokkos PPPM per-atom introduced by 985fc86aa3
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2021-01-07 21:36:59 -07:00 |
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99ecefca63
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Don't use the enum in fft3d_kokkos.cpp so as to match fft3d.cpp
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2021-01-07 11:16:57 -07:00 |
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21a0d26c4a
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cuFFT uses reverse notation
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2021-01-07 11:08:48 -07:00 |
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77b19b7ce5
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Merge branch 'master' into fft-flip-sign
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2021-01-07 10:16:26 -07:00 |
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dec574babf
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Flip sign in pppm_kokkos
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2021-01-07 09:52:40 -07:00 |
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21bffd5258
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Fix compile error
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2021-01-07 08:48:41 -07:00 |
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3c36737607
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Merge pull request #2547 from akohlmey/collected-small-changes
Collected small fixes and code formatting updates
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2021-01-06 11:13:49 -05:00 |
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cf841e99c4
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change '){' tp ') {'
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2021-01-05 15:45:52 -05:00 |
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e42845799d
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more consistent formatting for conditionals and loops
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2021-01-05 15:42:35 -05:00 |
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ae3bcff4b6
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Merge branch 'master' into collected-small-changes
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2021-01-05 15:24:00 -05:00 |
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d6ff307390
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Merge pull request #2532 from stanmoore1/kk_pair_fix_comm
Add more granular control of Kokkos pair and fix comm
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2021-01-05 15:20:50 -05:00 |
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74a1e9f272
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Merge pull request #2549 from weinbe2/fea-snap-ui-aosoa
Kokkos SNAP optimizations --- Recursive polynomial evaluation optimizations, improved parallelism, various C++11-isms
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2021-01-05 15:17:26 -05:00 |
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fffbb8ac7f
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Switch 'real' to 'real_type'
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2021-01-05 09:08:57 -07:00 |
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45fab72fdc
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benchmark test for shift=0
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2021-01-05 17:45:34 +02:00 |
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dfcfb4e206
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benchmark test for shift=0
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2021-01-05 17:45:01 +02:00 |
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12ccc00ac9
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Formatting tweak
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2021-01-05 08:34:08 -07:00 |
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973c230185
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Update chunksize
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2021-01-05 08:29:47 -07:00 |
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af993c9518
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benchmark test on tersoff shift
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2021-01-05 11:53:44 +02:00 |
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df01bbc016
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provide input script backward compatibility w/o documenting the old option
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2021-01-04 23:28:58 -05:00 |
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6bdf427522
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add unit tests for tersoff pair styles used with shift keyword
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2021-01-04 23:13:38 -05:00 |
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2e0ae2c810
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whitespace
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2021-01-04 23:03:56 -05:00 |
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7ca7dfe179
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add check to error out if an accelerated variant is used that does not support the shift flag
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2021-01-04 23:03:40 -05:00 |
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612d49d69d
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update docs a bit more
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2021-01-04 23:02:17 -05:00 |
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47b4504917
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Merge branch 'master' into tersoff-shift
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2021-01-04 22:19:59 -05:00 |
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e0f8d01176
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Whitespace fix.
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2021-01-04 19:33:31 -05:00 |
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80d992a5ac
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Replies to PR review: comment and variable name clean-up.
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2021-01-04 19:06:03 -05:00 |
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4d96b068de
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properly initialize pointers to be freed
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2021-01-04 11:01:12 -05:00 |
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dd69e26cb5
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Added clarification of threebody typing of R
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2021-01-02 19:51:23 -07:00 |
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0eb3c01eb8
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Added false positives
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2021-01-02 17:14:17 -07:00 |
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15a599102d
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Updated doc pages
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2021-01-02 17:02:38 -07:00 |
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068e26e0a0
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Cleaned up the examples, added loop geom to velocity initializations
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2020-12-31 21:22:24 -07:00 |
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6688e2fd6e
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Changed if( to if (
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2020-12-31 19:01:35 -07:00 |
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f00ca10b1e
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PR-specific whitespace fixes.
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2020-12-30 15:35:37 -05:00 |
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5b34d58e48
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Removed kokkos_type.h include from pair_snap_kokkos.h
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2020-12-30 15:01:56 -05:00 |
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b08582de69
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fix bond/react buffer overflow: must not use sprintf to write to char variable
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2020-12-30 09:55:46 -05:00 |
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