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396a95f7af
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Merge pull request #12 from weinbe2/neigh_transpose
Addition of a "smart" transpose routine with scratch memory staging
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2022-03-16 12:29:21 -06:00 |
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d49c27e362
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Added a "smart" transpose routine with scratch memory staging for neighbor table transposes between LR and LL
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2022-03-16 14:12:20 -04:00 |
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afc634eef2
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Merge branch 'develop' of https://github.com/lammps/lammps into neigh_transpose
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2022-03-16 08:44:09 -06:00 |
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9b989b1860
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Merge pull request #3164 from akohlmey/collected-small-changes
Collected small changes
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2022-03-10 23:42:04 -05:00 |
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3a1921b3ed
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correct SHAKE bond stats output and avoid division by zero
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2022-03-10 23:01:23 -05:00 |
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ca76ff360f
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augment cmake library search path to include the CUDA stubs library folder
this will help configuring and compiling LAMMPS with CUDA support on
machines where there is no CUDA driver installed
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2022-03-10 21:17:58 -05:00 |
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079f7559ea
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Merge branch 'develop' of github.com:fujiisoup/lammps into collected-small-changes
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2022-03-10 16:01:02 -05:00 |
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fa9683e6d2
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-03-10 16:00:55 -05:00 |
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0828ae66a0
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Fix a typo in the doc
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2022-03-11 05:48:34 +09:00 |
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0fcf40c48e
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use MathConst::MY_PI more consistently and benefit from it being a constexpr
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2022-03-10 14:14:32 -05:00 |
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8e85481afa
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use MathConst::MY_PI instead of inferring it from acos(-1).
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2022-03-10 14:00:34 -05:00 |
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c4b23bd7e5
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programming style updates use newer/simpler APIs
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2022-03-09 19:21:03 -05:00 |
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1249c713f0
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Add transpose to neigh list
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2022-03-08 14:28:06 -07:00 |
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374917fb6f
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tweak platform tests for CPU time to avoid bogus failures on windows
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2022-03-07 21:42:02 -05:00 |
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c6b4c418e7
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Merge pull request #3161 from athomps/gcmc-relax-mol-mpi-error
Relaxed the error check on molecule moves in parallel. Molecule excha…
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2022-03-07 20:24:36 -05:00 |
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02f6b4c6e8
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whitespace
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2022-03-07 19:36:07 -05:00 |
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87613bb106
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rename doc file to be more generic and match the examples folder
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2022-03-07 15:34:00 -05:00 |
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07059c1362
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Merge branch 'develop' into collected-small-changes
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2022-03-07 15:29:47 -05:00 |
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b0dae52e2d
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Merge pull request #3165 from olavgal/compute_pressure_cartesian_and_spherical
Computes for local pressure tensor in Cartesian and spherical coordinates
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2022-03-07 15:05:51 -05:00 |
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6edfb49527
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update .gitignore for recent additions
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2022-03-07 14:37:01 -05:00 |
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bfb9638e6c
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correct issue introduced by global pattern replacement
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2022-03-07 14:19:29 -05:00 |
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5206d81742
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make class name consistent with file name and add backward compatibility
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2022-03-07 14:09:43 -05:00 |
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1f3a3bb80b
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missing updates
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2022-03-07 13:51:16 -05:00 |
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bbcffd4b5a
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Merge pull request #3163 from akohlmey/test-compute
Add unit tests for computes
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2022-03-07 13:49:07 -05:00 |
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8d5a59c0fa
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Switched all command and class names from pressure to stress
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2022-03-07 11:27:37 -07:00 |
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6c4bc8258c
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Merge pull request #3162 from phankl/mesocnt_memory
Optimized memory usage for pair style mesocnt
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2022-03-07 12:03:58 -05:00 |
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c2b0347b30
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Added notes on similarity between these computes
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2022-03-07 09:09:29 -07:00 |
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8f10953e92
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Small comma error in citation
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2022-03-07 10:27:23 +01:00 |
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c8b7fc2144
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Added cross-reference to compute pressure/cartesian
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2022-03-06 20:19:38 -07:00 |
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6da4db4d7e
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Merge branch 'compute_pressure_cartesian_and_spherical' of github.com:olavgal/lammps into compute_pressure_cartesian_and_spherical
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2022-03-06 20:11:20 -07:00 |
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e857b923bc
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Added representative output to log files
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2022-03-06 20:11:10 -07:00 |
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793db836d9
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update .gitignore
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2022-03-06 19:55:11 -05:00 |
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a2bf40df0a
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correct mini-ToC links and add missing entry
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2022-03-06 11:45:26 -05:00 |
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aaa51d6fc6
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optimizations and avoiding floating point exceptions
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2022-03-06 11:04:51 -05:00 |
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2f5f36cff8
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move examples to a more appropriate folder. add logfiles
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2022-03-06 11:03:57 -05:00 |
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44e3874541
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Changed citations
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2022-03-06 12:50:25 +01:00 |
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fac3ce4507
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example files for pressure/cartesian/cylinder/spherical
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2022-03-06 12:43:37 +01:00 |
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095c9ab9d1
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whitespace
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2022-03-05 17:08:49 -05:00 |
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83f08ff8ef
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small update and correct broken link
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2022-03-05 17:07:00 -05:00 |
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8945050423
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cosmetic
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2022-03-05 16:47:31 -05:00 |
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be4f5288d3
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modernize potential file reader in pair style mesocnt
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2022-03-05 16:47:06 -05:00 |
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f329711384
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Merge branch 'develop' into mesocnt_memory
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2022-03-05 15:06:23 -05:00 |
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a9eae51d27
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print name of non-existent compute/fix/variable in error message
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2022-03-05 14:31:24 -05:00 |
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ece25a95ad
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stability improvements: recompute bin width for perfect match, don't test for floating point identity
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2022-03-05 13:46:56 -05:00 |
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15fa6049f2
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update comments
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2022-03-05 12:33:54 -05:00 |
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43ac557a9b
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remove unused headers and dead code. reformat a few small items
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2022-03-05 12:31:36 -05:00 |
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c24e46c547
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don't apply modulus to doubles but integers
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2022-03-05 12:30:40 -05:00 |
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9a98817567
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reformat doc page and address spelling issues
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2022-03-05 11:35:37 -05:00 |
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99d29ea86a
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Added kinetic contribution to pressure/cylinder and clang-format on all
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2022-03-05 16:30:47 +01:00 |
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089e46a540
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Fixed some gramma
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2022-03-05 16:29:42 +01:00 |
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