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4e8e84a1e4
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Merge branch 'lammps:develop' into alphataubio-kokkos-fixes
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2024-09-08 13:48:43 -04:00 |
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bce51ea2c9
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Update fix_nve_limit_kokkos.cpp
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2024-09-08 12:53:49 -04:00 |
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0b92bf2c0c
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oops
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2024-09-06 19:40:21 -04:00 |
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d19f5e0e8e
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bugfix
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2024-09-06 19:30:15 -04:00 |
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b09e88a179
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Merge pull request #4314 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-09-06 16:24:31 -04:00 |
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8fcdb5c271
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silence compiler warnings
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2024-09-06 14:58:42 -04:00 |
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42a7294bc1
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silence compiler warnings
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2024-09-06 14:00:27 -04:00 |
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d20ce26bd8
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Merge pull request #4313 from cjknight/aurora_updates
Intel GPU updates: kspace & cmake
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2024-09-06 13:51:43 -04:00 |
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1683205fed
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cleanup
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2024-09-06 13:42:33 -04:00 |
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b4e01aaa45
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fix warnings
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2024-09-06 13:42:16 -04:00 |
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2a2ea89524
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fix warnings
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2024-09-06 13:40:47 -04:00 |
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e65fb63a97
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match base class in kokkos
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2024-09-06 13:39:18 -04:00 |
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eedcbc6b5f
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Revert "match base class in kokkos"
This reverts commit 36494af3c7.
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2024-09-06 13:36:34 -04:00 |
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36494af3c7
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match base class in kokkos
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2024-09-06 13:36:13 -04:00 |
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638bba5319
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fix warnings
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2024-09-06 13:27:08 -04:00 |
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1335774593
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Update fix_recenter_kokkos.cpp
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2024-09-06 13:24:13 -04:00 |
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8eeba71f5f
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cleanup
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2024-09-06 13:19:47 -04:00 |
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b468e1cb9a
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kokkos atan2
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2024-09-06 13:04:31 -04:00 |
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74e61c05b9
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fix warnings
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2024-09-06 12:42:49 -04:00 |
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78342e5b6f
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fix typo
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2024-09-06 12:28:46 -04:00 |
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6b83ef8d33
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auto var lambda capture
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2024-09-06 12:21:29 -04:00 |
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e25979386a
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Update fix_nve_limit_kokkos.cpp
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2024-09-06 12:18:33 -04:00 |
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bbc3dc2958
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auto atomKK variables for lambda capture
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2024-09-06 11:56:19 -04:00 |
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842896040d
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Merge branch 'develop' into aurora_updates, resolve merge conflicts
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2024-09-06 11:20:29 -04:00 |
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0c788f831e
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Merge pull request #4294 from rbberger/add_kspace_nvpl_support
Add Kspace NVPL FFT support
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2024-09-06 11:04:51 -04:00 |
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f179f2a80d
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update a few reference data files for current LAMMPS
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2024-09-06 07:32:19 -04:00 |
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513fc95f81
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update msi2lmp manpage
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2024-09-06 07:30:50 -04:00 |
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93de00f649
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move kspace style definition after reading the data file to comply with needs of recent LAMMPS versions
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2024-09-06 07:25:52 -04:00 |
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683643c248
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sort lists of bonds, angles, dihedrals and impropers by atom IDs before comparing
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2024-09-06 07:25:01 -04:00 |
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4554c0367b
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use memcpy() instead of strncpy() to avoid issues with adding a terminal zero and array boundaries
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2024-09-06 07:24:07 -04:00 |
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3e2f929f31
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must call Error::all() from all MPI ranks.
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2024-09-05 23:22:04 -04:00 |
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360fdabc19
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small clarification
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2024-09-05 23:05:25 -04:00 |
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d67e0e6a41
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consolidate spelling
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2024-09-05 21:47:35 -04:00 |
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03631aab00
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whitespace and spelling fixes
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2024-09-05 21:46:32 -04:00 |
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5881a60f50
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Revert change to fix shake that is no longer needed
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2024-09-05 14:42:51 -06:00 |
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e22ff76132
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fix cuda warnings
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2024-09-05 08:32:21 -04:00 |
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33080199e7
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fix cuda warnings
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2024-09-05 08:29:08 -04:00 |
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3312ef9793
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KOKKOS_INLINE_FUNCTION powint() to replace MathSpecial::powint
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2024-09-05 08:25:13 -04:00 |
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04ff7b4736
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add missing import
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2024-09-05 04:18:23 -04:00 |
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79dc5ee130
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Merge branch 'python-lint' into collected-small-changes
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2024-09-05 04:04:52 -04:00 |
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274f86b142
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Merge branch 'develop' into python-lint
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2024-09-05 04:03:06 -04:00 |
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e3ced6d26f
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docs
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2024-09-04 23:44:44 -05:00 |
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29cd430da6
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no longer need the warnings module since the deprecated functions were removed
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2024-09-04 23:09:10 -04:00 |
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7e6eb96422
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Merge branch 'alphataubio-kokkos-fixes' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes
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2024-09-04 22:38:24 -04:00 |
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9932c4e38b
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add 3d float views to ArrayTypes<LMPHostType>
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2024-09-04 22:38:19 -04:00 |
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ee602a7daa
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Merge branch 'lammps:develop' into alphataubio-kokkos-fixes
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2024-09-04 21:05:58 -04:00 |
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18514f404f
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docs: mentiond build options for NVPL FFT
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2024-09-04 12:00:31 -06:00 |
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37e6f3ef21
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kspace: add NVPL FFT support
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2024-09-04 12:00:31 -06:00 |
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9e8a1f4734
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Remove comment
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2024-09-04 11:15:59 -06:00 |
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26af8878c9
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More general fix
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2024-09-04 11:13:35 -06:00 |
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