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20740 Commits

Author SHA1 Message Date
Ryan S. Elliott e9a777e63d Add explaination of potenentials directory behavior for `lmp_daily` 2020-04-28 16:16:28 -05:00
Axel Kohlmeyer 4bb5f99801
fix underline 2020-04-28 17:15:48 -04:00
Axel Kohlmeyer c6dc0cf8c5
flag commands and paths as literals. 2020-04-28 17:03:20 -04:00
Axel Kohlmeyer 3392dca7b8
fix typos in manual 2020-04-28 16:45:02 -04:00
Ryan S. Elliott 87ca8a0627 Update ubuntu ppa install docs 2020-04-28 15:38:41 -05:00
Axel Kohlmeyer f5a8d40a51
Merge pull request #1906 from stanmoore1/kk_copycpu 
Add method to copy Kokkos neighbor list to CPU list
 2020-04-28 15:34:05 -04:00
Axel Kohlmeyer 21cb0d394f
Merge branch 'master' into kk_copycpu 2020-04-28 11:56:22 -04:00
Axel Kohlmeyer 2e07345cea
Merge pull request #2023 from akohlmey/collected-small-changes 
Collected small changes and bugfixes
 2020-04-28 11:52:54 -04:00
Axel Kohlmeyer 7863dfa1d2
Merge pull request #2033 from stanmoore1/kk_stencil 
Fix bug in Kokkos occasional neighlist build
 2020-04-28 10:51:34 -04:00
Axel Kohlmeyer 8f9323a3d7
Merge pull request #2013 from wverestek/master 
small modification to fix bond/react to allow equal style variables as probability input
 2020-04-28 10:51:07 -04:00
Axel Kohlmeyer ad47b64cb9
Merge pull request #65 from junghans/collected-small-changes 
GPU.cmake: localize hackery
 2020-04-28 10:49:39 -04:00
Christoph Junghans ef3e071067 GPU.cmake: localize hackery 2020-04-28 07:43:31 -06:00
Axel Kohlmeyer 672d593241
Merge pull request #64 from junghans/collected-small-changes 
cmake: reenable CMAKE_TUNE_FLAGS check
 2020-04-28 08:50:37 -04:00
Christoph Junghans 24fe5bc187 cmake: reenable CMAKE_TUNE_FLAGS check 2020-04-28 06:03:34 -06:00
Axel Kohlmeyer 6be36196da
explicitly include STUBS MPI headers for serial compile since we seem to pick up the OpenMP ones otherwise 2020-04-28 01:36:21 -04:00
Axel Kohlmeyer 705c10ef47
restore original command 2020-04-28 01:12:49 -04:00
Axel Kohlmeyer 867088dbd8
add packages to also allow a regular build not just cross-compilation 2020-04-28 01:12:31 -04:00
Axel Kohlmeyer d931365e4e
fix typos 2020-04-28 01:11:54 -04:00
Axel Kohlmeyer d3017744a9
updates for building with hip 2020-04-28 00:39:11 -04:00
Axel Kohlmeyer 25d1ad7714
update HIP compilation makefile for updated legacy build 2020-04-27 23:18:25 -04:00
Axel Kohlmeyer b362a06ca3
(temporarily) disable CMAKE_TUNE_FLAGS verification script code 2020-04-27 23:17:43 -04:00
Axel Kohlmeyer dd5ebb0a81
add preset to compile with hcc 2020-04-27 22:30:17 -04:00
Axel Kohlmeyer 29d667721a
tweak GPU.cmake so that hip_get_devices compiles and links 2020-04-27 22:29:41 -04:00
Axel Kohlmeyer 5006c2c329
Merge branch 'latte_super_build' of github.com:junghans/lammps into collected-small-changes 2020-04-27 21:19:45 -04:00
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
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