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82be3ee32c
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Only use team with full neigh list
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2019-04-09 09:17:07 -06:00 |
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16b17f812c
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Update docs
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2019-04-09 08:51:24 -06:00 |
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22b7e12baf
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Merge branch 'kk_binsize' into team_opt
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2019-04-08 16:40:20 -06:00 |
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c11b1edc1f
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Avoid spell checker error
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2019-04-08 16:35:36 -06:00 |
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b8d3c9e01b
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Rename team option to neigh/thread
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2019-04-08 16:02:18 -06:00 |
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149a57f3ae
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Add threshold for using Kokkos teams
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2019-04-08 15:21:42 -06:00 |
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7f2c81657b
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Merge from upstream
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2019-04-08 14:14:52 -06:00 |
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fbda72891c
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Fix spelling error
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2019-04-08 13:41:33 -06:00 |
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ece46dbfa5
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Small tweak to Kokkos docs
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2019-04-08 13:12:21 -06:00 |
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2bb69773d3
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Update Kokkos docs
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2019-04-08 13:07:29 -06:00 |
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77d80c84c9
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Change defaults for KOKKOS package
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2019-04-08 12:37:49 -06:00 |
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aa336c2bb4
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Merge branch 'master' into kk_binsize
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2019-04-08 12:07:58 -06:00 |
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898860328b
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Merge pull request #1416 from akohlmey/collected-small-changes
More collected small changes and bug fixes for next patch release
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2019-04-08 10:42:10 -04:00 |
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cb559659f8
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write a full-fledged LAMMPS manpage.
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2019-04-07 10:35:00 -04:00 |
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5c5b57be5a
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minor tweaks
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2019-04-07 10:34:25 -04:00 |
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8c4a497af4
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set default to automatically download scafacos lib if not found
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2019-04-07 06:10:39 -04:00 |
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e57c4c60bd
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fix spelling issue
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2019-04-07 05:59:28 -04:00 |
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13cf357f66
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document in README, that msi2lmp is now build alongside LAMMPS
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2019-04-07 00:47:10 -04:00 |
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6f7b3643ef
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document clang/clang++ preset with settings for MPI and OpenMP
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2019-04-07 00:46:43 -04:00 |
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e57e4a730b
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more packages with default-to-download-if-lib-not-found
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2019-04-07 00:45:57 -04:00 |
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b40c4d1641
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update version number and some reformatting of the LAMMPS manpage
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2019-04-06 23:45:01 -04:00 |
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1dd21e6e0c
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make downloaded LATTE library use the same BLAS/LAPACK as LAMMPS
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2019-04-06 23:44:27 -04:00 |
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a6c9a782a4
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add manpage for msi2lmp
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2019-04-06 23:41:48 -04:00 |
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3b43fc3ea7
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install msi2lmp force field files and set environment variable, so they can be found automatically
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2019-04-06 20:41:00 -04:00 |
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0d8d8dc0da
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Merge branch 'master' into collected-small-changes
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2019-04-06 19:52:39 -04:00 |
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ce1040a103
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Merge pull request #1414 from oywg11/github-tutorial-update
fix two bugs in potential #839
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2019-04-06 19:44:11 -04:00 |
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b25657c67b
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trigger download by default if not found for LATTE package/library
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2019-04-06 17:49:56 -04:00 |
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494e76da7d
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add false positive
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2019-04-06 17:29:04 -04:00 |
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cb398bd026
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silence some more compiler warnings
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2019-04-06 17:23:37 -04:00 |
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72b69783de
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add download-default-if-not-found logic to voro++ library for VORONOI package
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2019-04-06 17:17:17 -04:00 |
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8c02ce7302
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silence some compiler warnings
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2019-04-06 17:03:40 -04:00 |
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f98aed419c
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document the 'maxelt' define in pair style meam/c and how to change it
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2019-04-06 17:03:24 -04:00 |
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86f4080b71
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some dead code removal in pair style kim.
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2019-04-06 16:48:29 -04:00 |
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59a4d42231
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make default CMake setting for DOWNLOAD_KIM depend on whether the KIM API is found or not
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2019-04-06 16:47:48 -04:00 |
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e8289b0024
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Merge branch 'find-kim-fix' of https://github.com/ellio167/lammps into collected-small-changes
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2019-04-06 16:28:48 -04:00 |
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3070a11041
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guard against extracting too many elements from the MEAM library into the statically sized arrays
this will abort with a meaningful error message and people can fix up their LAMMPS binary as needed.
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2019-04-06 16:23:10 -04:00 |
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47b7437976
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Have FindKIM-API.cmake work in QUIET mode
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2019-04-06 15:08:15 -05:00 |
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6643a4ec92
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Fixup FindKIM-API.cmake and clean up some v2 remnants
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2019-04-06 14:20:21 -05:00 |
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cb27d03c79
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stop with error message when computing per-atom stress for reax/c/omp
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2019-04-06 11:27:04 -04:00 |
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8683e1ebf8
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revert ineffective changes
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2019-04-06 11:24:59 -04:00 |
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d6a12f6c3e
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roll back ineffective changes and add zeroing of allocated storage
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2019-04-06 11:22:22 -04:00 |
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efa8c8d58b
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sanitize file pointer access handling
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2019-04-06 11:21:43 -04:00 |
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bcb6e1be4f
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disable fdotr for virial also for regular pair style reax/c
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2019-04-06 09:45:19 -04:00 |
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bca7364ba3
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disallow using fdotr for computing virial contributions with reax/c/omp
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2019-04-06 09:21:50 -04:00 |
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9334c72c04
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clang can be installed supporting OpenMP without having omp.h installed: add check
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2019-04-06 08:59:06 -04:00 |
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e629733d0b
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change error-all to error-one
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2019-04-06 10:26:56 +03:00 |
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f10534a721
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add code to build msi2lmp with CMake
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2019-04-05 23:56:23 -04:00 |
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de0938da39
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avoid segfault when catching command line flag errors with EXCEPTIONS enabled
|
2019-04-05 23:24:43 -04:00 |
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3d7a4fb945
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silence compiler warnings, remove dead code
|
2019-04-05 17:04:07 -04:00 |
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d17553d8d2
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add preset to make it easier to use clang with OpenMP and MPI
|
2019-04-05 16:52:28 -04:00 |
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