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b54cdc48e2
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whitespace
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2023-01-30 12:34:29 -07:00 |
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a74e57cfc1
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Revert 69e7dd9
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2023-01-30 12:31:27 -07:00 |
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a92a3ec50b
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Try again to fix memory leak
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2023-01-30 12:27:54 -07:00 |
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2e52afbd86
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consistently skip over computing interactions with atoms set to NULL in hybrid styles
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2023-01-27 22:12:33 -05:00 |
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66e3d8c564
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recover failing unit tests
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2023-01-27 21:48:31 -05:00 |
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373b578dc0
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this is already checked for in Input class due to setting one_coeff = 1
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2023-01-27 21:39:26 -05:00 |
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7e6333fdd1
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remove dead code
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2023-01-27 20:48:32 -05:00 |
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03c8b0ff89
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use correct type for memset byte and avoid potential memory leaks
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2023-01-27 20:42:37 -05:00 |
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e0f090aa9e
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Fix invalid memory read, from @akohlmey
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2023-01-27 14:43:16 -07:00 |
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0677c1c3f5
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Fix logic for neigh/trim yes and multiple runs
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2023-01-27 14:29:00 -07:00 |
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69e7dd9fd6
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Change default for pair_modify neigh/trim
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2023-01-27 14:28:40 -07:00 |
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a31af4f46e
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Fix compile for OPENMP, remove unused var
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2023-01-27 12:28:21 -07:00 |
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b954c3ef86
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Fix memory leak in pair_lj_cut_kokkos
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2023-01-27 11:29:02 -07:00 |
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db22961d49
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Fix memory leak in Kokkos ReaxFF
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2023-01-27 11:28:41 -07:00 |
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b6f98244dc
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Fix out of bounds access in pair_vashishta_kokkos with skip list
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2023-01-27 11:28:17 -07:00 |
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4cb29ce413
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Merge pull request #3608 from rohskopf/msmeam-adr
Multi-state MEAM with Kokkos support
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2023-01-26 21:47:46 -05:00 |
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3bcb59b284
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Minor typo in docs
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2023-01-26 18:24:39 -07:00 |
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2f8ba9dd32
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cleanup
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2023-01-26 15:47:22 -07:00 |
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6c8aec1ff4
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whitespace
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2023-01-26 15:35:08 -07:00 |
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f99853fab8
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Update example with new syntax
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2023-01-26 15:30:12 -07:00 |
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b7dfa3db05
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Whack extra files from #3532
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2023-01-26 15:12:34 -07:00 |
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866cf8ae60
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Merge branch 'develop' of https://github.com/lammps/lammps into msmeam-adr
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2023-01-26 15:10:30 -07:00 |
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a7b357b951
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Rename example
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2023-01-26 15:10:01 -07:00 |
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3e334fe10c
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Remove 'this->' in device code
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2023-01-26 15:03:20 -07:00 |
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1ded632010
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Add new files to Kokkos Install.sh
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2023-01-26 15:02:52 -07:00 |
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b48d483fd6
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Merge branch 'develop' into msmeam-adr
# Conflicts:
# src/MEAM/pair_meam.cpp
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2023-01-26 15:46:34 -05:00 |
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4d27b5480d
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Merge pull request #3612 from yotamfe/develop
Fix PIMD: bugfix in spring energy, and adding virial estimator
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2023-01-26 15:42:28 -05:00 |
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18171af1ea
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add a unit test for MS-MEAM
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2023-01-26 15:28:34 -05:00 |
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b7f2c3feda
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convert "ms" pair style flag for MEAM into meam/ms pair style
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2023-01-26 15:23:31 -05:00 |
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30f459da92
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Merge pull request #3606 from bathmatt/kokkos-mliap-unified
Add MLIAP-KOKKOS version of the Unified model/descriptor
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2023-01-26 13:57:42 -05:00 |
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3713185b37
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must use fmt::format() for universe errors.
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2023-01-26 12:05:51 -05:00 |
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210ec9d164
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reformat
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2023-01-26 11:59:20 -05:00 |
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b905f6a239
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Merge branch 'develop' into yotamfe/develop
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2023-01-26 11:47:32 -05:00 |
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49b639acd0
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Changed author
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2023-01-26 17:01:15 +01:00 |
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469c4e8c7a
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Whitespace
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2023-01-26 08:57:33 -07:00 |
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83fc0f16f5
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rephrasings for output information
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2023-01-26 17:10:45 +02:00 |
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15316f8e5e
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add documentation for the vector values fix_pimd returns, and the rest of the restart, modify etc. section
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2023-01-26 15:57:47 +02:00 |
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094be08e64
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bugfix in testing of fix_pimd input variables. fmass should be between 0 and np, not 1. check for sp mistakenly was testing fmass again.
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2023-01-26 10:04:25 +02:00 |
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f7725242fa
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Merge pull request #3615 from stanmoore1/kk_small_fixes
Small bugfixes for Kokkos
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2023-01-25 18:18:47 -05:00 |
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d88a4a768d
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Style changes
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2023-01-25 14:52:02 -07:00 |
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2fdf0ae3b3
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Add this
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2023-01-25 14:11:49 -07:00 |
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f58aeecec0
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Use bin neighbor list with Kokkos
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2023-01-25 14:05:55 -07:00 |
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16225acd05
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Use group for Kokkos nvt temp compute
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2023-01-25 14:01:21 -07:00 |
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34a5123e29
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Kokkos fix out-of-bounds access
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2023-01-25 13:56:52 -07:00 |
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624c95b164
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Merge pull request #3617 from lammps/gpu-amoeba-cmake
Only added amoeba_convolution_gpu.* to the list of GPU source files w…
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2023-01-25 15:35:18 -05:00 |
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91ef7c22fa
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reindent
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2023-01-25 15:29:13 -05:00 |
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16354d0262
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fix out-of-bounds access
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2023-01-25 15:28:22 -05:00 |
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7e5e5c1b6f
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Only added amoeba_convolution_gpu.* to the list of GPU source files when PKG_AMOEBA is on
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2023-01-25 13:30:29 -06:00 |
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171b182d42
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Small tweaks
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2023-01-25 11:51:35 -07:00 |
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5bd7b95e60
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Merge pull request #3613 from lammps/gpu-neigh-macos
Attempted to allow GPU acceleration on MacOS with neighbor builds on …
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2023-01-25 13:34:52 -05:00 |
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