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20773 Commits

Author SHA1 Message Date
Axel Kohlmeyer c828492dee
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2020-04-27 17:18:59 -04:00
Axel Kohlmeyer edd708dbce
fix command ordering issues with gpu image build 2020-04-27 17:17:33 -04:00
Axel Kohlmeyer 76d7699abe
remove trailing whitespace 2020-04-27 16:58:43 -04:00
Axel Kohlmeyer 74e8505a1f
Merge branch 'master' into collected-small-changes 2020-04-27 16:57:47 -04:00
Stan Moore 2dd737e765 Fix UVM compile issues 2020-04-27 14:47:03 -06:00
Axel Kohlmeyer b38e95f88c
Merge pull request #1895 from stanmoore1/kk_compute_orientorder_atom 
Add Kokkos version of compute orientorder/atom
 2020-04-27 16:34:29 -04:00
Axel Kohlmeyer 0f28e0eb0f
Merge pull request #2030 from lammps/revert-2018-cmake_kim-api_find 
Revert "cmake: move kim-api detection to cmake config"
 2020-04-27 16:16:55 -04:00
Axel Kohlmeyer 121b40ebaa
Merge pull request #2026 from ndtrung81/ellipsoid-gpu-special-bonds 
Fixed bugs with special bonds for ellipsoid gpu pair styles
 2020-04-27 16:15:58 -04:00
Axel Kohlmeyer d4c06a2e2a
Merge pull request #2027 from junghans/cmake_clean_up_plumed 
USER-PLUMED: remove unused defines
 2020-04-27 16:12:58 -04:00
Axel Kohlmeyer 0a9bed0ca6
Merge branch 'cmake_clean_up_plumed' of github.com:junghans/lammps into collected-small-changes 2020-04-27 16:07:52 -04:00
Axel Kohlmeyer 7b79b31018
remove latex support from accelerator image definitions 2020-04-27 15:17:45 -04:00
Axel Kohlmeyer 1aaf3ee03f
add new combined container for compiling with GPU support. 2020-04-27 15:14:02 -04:00
Axel Kohlmeyer 0338d57857
Merge branch 'kokkos_fix' of github.com:yafshar/lammps into collected-small-changes 2020-04-27 15:00:04 -04:00
Axel Kohlmeyer f9b873db24
Merge pull request #2032 from akohlmey/change-box-image-flags 
Reset image flag(s) when changing from periodic to non-periodic
 2020-04-27 14:58:36 -04:00
Yaser Afshar 437967bfd8 adding the standard header to prevent ‘NULL’ was not declared error 2020-04-27 12:49:03 -05:00
Stan Moore a4b3af7d95 Fix bug in Kokkos occasional neighlist build 2020-04-27 10:07:26 -06:00
Axel Kohlmeyer 73ec2d8182
fix typo in MPI_Allreduce call. 2020-04-27 11:06:17 -04:00
Axel Kohlmeyer b04cc115f3
document the image flag reset for switching boundaries 2020-04-27 10:51:53 -04:00
Axel Kohlmeyer 644f74c585
when changing boundaries from periodic to non-periodic, we need to reset the image flags for these dimensions to 0 2020-04-27 10:39:34 -04:00
Stan Moore ee9757b155 Add missing copymode flag statement 2020-04-27 08:31:56 -06:00
Stan Moore 5de6224bd3 Fix logic error 2020-04-27 08:14:19 -06:00
Axel Kohlmeyer f1aaad2b13
remove trailing whitespace 2020-04-27 09:54:05 -04:00
Axel Kohlmeyer bc3a1187ae
make behavior of comparing cutoff and long-range coulomb independent of order 2020-04-27 08:06:20 -04:00
Axel Kohlmeyer d946c61789
re-indent code to better match LAMMPS conventions 2020-04-26 23:25:52 -04:00
Axel Kohlmeyer d53e468ce0
do not mix c++ style and c-style comments 2020-04-26 22:50:24 -04:00
Jacob Gissinger 8fec14f593 Update fix_bond_react.rst 2020-04-26 13:08:40 -06:00
Jacob Gissinger 6baca04447 round up 'nevery' variable eval 2020-04-26 12:45:42 -06:00
Christoph Junghans 281c105a34 KIM.cmake: add workaround for <cmake-3.12 2020-04-26 12:02:18 -06:00
Christoph Junghans d092b24c2e
Revert "cmake: move kim-api detection to cmake config" 2020-04-26 11:56:48 -06:00
Axel Kohlmeyer 0b6e5be379
cosmetic edit to trigger new CI test runs 2020-04-26 00:25:07 -04:00
Axel Kohlmeyer 9a5b7141af
move MPI compilation variable definitions workaround to MPI4WIN.cmake 2020-04-26 00:14:27 -04:00
Jacob Gissinger a614242595 allow variable-input for Nevery, Rmin, Rmax keywords 2020-04-25 21:45:43 -06:00
Axel Kohlmeyer e5360bb68a
Merge remote-tracking branch 'github/cmake_latte_link_fix' into collected-small-changes 2020-04-25 23:07:58 -04:00
Axel Kohlmeyer 758a27c1e7
update MPI detection and handling of MPI to not automatically assume that a windows target means cross-compiling 2020-04-25 22:06:36 -04:00
Christoph Junghans 7fd50045fe USER-PLUMED: remove unused defines 2020-04-25 10:16:58 -06:00
Trung Nguyen 1295a9ef46 Fixed bugs with special bonds for ellipsoid gpu pair styles 2020-04-25 10:28:18 -05:00
Christoph Junghans 5308b00c7b
Update LATTE.cmake 2020-04-25 07:28:16 -06:00
wverestek 3bebf017c0
Rename log.22Apr20.tiny_nylon.unstabilized.g++.4 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.4 2020-04-25 15:05:32 +02:00
wverestek a6c3f2c0e3
Rename log.22Apr20.tiny_nylon.unstabilized.g++.1 to log.22Apr20.tiny_nylon.stabilized_variable_probability.g++.1 2020-04-25 15:04:46 +02:00
Jacob Gissinger 643ef2e2bc return of the data file 2020-04-24 22:59:20 -06:00
Christoph Junghans bac681b9dc cmake: fix linkage against external latte 2020-04-24 20:51:58 -06:00
Axel Kohlmeyer 1de3995598
rename src/MAKE/MINE/... to src/MAKE/MINE/.gitignore to avoid penalizing people downloading LAMMPS via git on windows 2020-04-24 21:26:11 -04:00
Axel Kohlmeyer 0a96a8c3a5
make check for running under hybrid/overlay compatible with suffix styles 
also improve error message
 2020-04-24 21:23:21 -04:00
Axel Kohlmeyer 72ff0dd87d
Merge pull request #2004 from stanmoore1/kk_3.1 
Update Kokkos library in LAMMPS to v3.1
 2020-04-24 18:35:53 -04:00
Axel Kohlmeyer 5cbebddae6
Merge pull request #2006 from ndtrung81/body-doc-fix 
Fixed the doc page for fix wall/body/polyhedron
 2020-04-24 18:01:50 -04:00
Axel Kohlmeyer 3f8efed1fd
Merge pull request #2010 from akohlmey/collected-small-fixes 
Collected bug fixes and small updates
 2020-04-24 17:44:49 -04:00
Axel Kohlmeyer 5855d334e6
Merge pull request #2014 from ellio167/kim_charge 
Added changes to support SMs setting charges in kim_interactions
 2020-04-24 17:13:58 -04:00
Axel Kohlmeyer 4dae4578ad
Merge pull request #2018 from junghans/cmake_kim-api_find 
cmake: move kim-api detection to cmake config
 2020-04-24 16:55:48 -04:00
Stan Moore 261b826cfc Remove Kokkos deprecated code 2020-04-24 12:49:50 -06:00
Stan Moore 700bb2e0f4 Merge branch 'master' of github.com:lammps/lammps into kk_copycpu 2020-04-24 12:33:05 -06:00