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8323c4fe45
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More progress
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2022-03-11 14:14:45 -07:00 |
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a7a66100c6
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Updated the doc page of the polarize fixes
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2022-03-11 14:13:34 -06:00 |
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3f9cc03fc0
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Minor tweaks
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2022-03-11 11:39:06 -07:00 |
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9e78818637
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Minor tweaks
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2022-03-11 11:26:06 -07:00 |
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62c59a5339
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document LAMMPS_PLUGIN_PATH environment variable
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2022-03-11 10:34:04 -05:00 |
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56658e9c2c
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make automatic plugin loads/unloads mostly silent, count/report number of plugins loaded
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2022-03-11 10:31:53 -05:00 |
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01bd3d1da0
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add functionality to auto-load plugins
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2022-03-11 05:52:26 -05:00 |
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45b1213795
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silence warnings from coverity scan
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2022-03-11 04:29:01 -05:00 |
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e8a550aa22
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Reduce memory use in Kokkos package
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2022-03-11 00:07:47 -05:00 |
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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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11d3b13e31
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Added a lot of boilerplate for inner data, not working yet
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2022-03-10 18:40:59 -07:00 |
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7343f6e5b8
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writing column names is optional
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2022-03-10 15:23:21 -06:00 |
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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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adef6bd10c
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Added first draft of inner switching functions
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2022-03-10 13:58:14 -07:00 |
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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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12b144fd0e
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change math const from M_ to MY_ using math_const.h
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2022-03-10 12:36:41 -05:00 |
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5bf1ab0e2d
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try moving _USE_MATH_DEFINES to cpp file from header for windows compilation
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2022-03-10 11:15:25 -05:00 |
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1e4a6dcb41
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fix missing #endif in lb/fluid header
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2022-03-10 10:37:08 -05:00 |
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c6fe7ed4f4
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add _USE_MATH_DEFINES for windows compilation
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2022-03-10 10:18:50 -05:00 |
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0a1fa5e040
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lb/fluid code cleanup for whitespace, unused vars, windows cmath
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2022-03-10 09:53:44 -05:00 |
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c9007501a2
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remove cerr iostream reference from lb/fluid
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2022-03-10 08:43:54 -05:00 |
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43319120d0
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fix qeq/dynamic and qeq/fire need half neighbor list not full
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2022-03-10 06:30:10 -05:00 |
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1bba1ca2ae
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fix logic bug
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2022-03-10 05:44:31 -05:00 |
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61f5bbd633
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update logic to avoid stall with neighbor list statistic during final summary
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2022-03-10 05:21:53 -05:00 |
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06e7bd8144
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follow KOKKOS' advice about CPU binding of threads
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2022-03-10 01:18:15 -05:00 |
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abd8a6ee15
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remove incorrect comment
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2022-03-10 01:17:44 -05:00 |
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10f8a597c7
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use proper header for access to Kokkos class.
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2022-03-10 01:11:33 -05:00 |
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837b8fb753
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bugfix
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2022-03-10 01:00:34 -05:00 |
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86b686f159
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correct handling of neighflag member variable in KOKKOS styles
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2022-03-10 00:52:16 -05:00 |
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799ab965d9
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make neighbor list request flags protected and add selected friends
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2022-03-09 23:25:26 -05:00 |
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26c0b9cf87
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move calculation of number of neighbors to Neighbor class
this allows reusing the code in the ImbalanceNeigh class
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2022-03-09 23:18:28 -05:00 |
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3ef02edb48
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adapt KOKKOS package styles to use new neighbor list request API
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2022-03-09 22:43:38 -05:00 |
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9f44221ee3
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update neighborlist requests for new API in KSPACE package
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2022-03-09 21:20:18 -05:00 |
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2e2bd37883
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automatically enable intel neighbor list request property for intel pair styles
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2022-03-09 21:19:19 -05:00 |
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9b26726f51
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change to clang-format for LATBOLTZ routines
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2022-03-09 20:41:28 -05:00 |
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9bbd1df57b
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another chunk of neighbor list request updates
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2022-03-09 19:49:08 -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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888db4b0ef
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update examples to standard lammps conventions
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2022-03-09 18:13:45 -05:00 |
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e8547af049
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update neighbor list requests and compute style lookups in machine learning packages
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2022-03-09 06:49:07 -05:00 |
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3bb7a247ac
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convert some more files to use the new neighbor list request API
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2022-03-08 21:29:33 -05:00 |
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cef5076c9a
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no need to have a multi-threaded neighbor list in fix peri/neigh
I builds just a single neighbor list during setup.
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2022-03-08 18:23:46 -05:00 |
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1db981c784
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convert a few more styles to the new neighbor request API
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2022-03-08 18:20:28 -05:00 |
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3c3912aff2
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add deprecated lb/fluid integrator fixes to fix_deprecated
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2022-03-08 17:10:22 -05:00 |
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16449c3d11
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fix merge conflicts for new version of lb/fluid and minor updates from develop branch on virtual functions and removed fix styles
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2022-03-08 16:38:32 -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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