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lammps
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1001 Commits

Author SHA1 Message Date
Axel Kohlmeyer fdb726629f
revert "fix" for pair style beck/gpu and correct beck and beck/omp instead 
we should consistently apply factor_lj for both, force and energy, or not
 2020-08-27 17:14:05 -04:00
Axel Kohlmeyer a4f1be8fe3
Merge branch 'master' into gpu-bugfix 2020-08-27 17:05:26 -04:00
Trung Nguyen e4e15157f8 Fixed bugs in the GPU kernels of pair styles beck/gpu and gauss/gpu involving factor_lj 2020-08-26 23:41:00 -05:00
Axel Kohlmeyer d00807ee9a
Merge pull request #2311 from stanmoore1/kk_update_3.2 
Update Kokkos library in LAMMPS to v3.2
 2020-08-26 15:35:25 -04:00
Stan Moore 4d90c2b74b Update Kokkos library in LAMMPS to v3.2 2020-08-25 20:21:48 -06:00
Vsevak 0842911cd8 Rename local buffers 'red_acc' in lal_tersoff* 
Rename __local red_acc in lal_tersoff
 2020-08-23 22:22:28 +03:00
Axel Kohlmeyer 8e74d5ad02
Eigen3 is now hosted at GitLab. The bitbucket repo is gone. Update URLs and MD5s 2020-08-18 21:29:43 -04:00
Axel Kohlmeyer 7e5e741ea1
update code for ufm/gpu to match changes in base class where uf4 is removed 2020-08-03 08:12:09 -04:00
Vsevak db47eeb2a9 Fix handling of CL_DEVICE_TYPE flags 2020-07-31 19:21:32 +03:00
Axel Kohlmeyer 29c50671da
Merge pull request #2254 from Vsevak/fix_opencl 
Fix corrupted character in GPU package
 2020-07-27 20:08:18 -04:00
Axel Kohlmeyer 477b97f257
remove some more extended ASCII characters 2020-07-27 17:33:35 -04:00
Axel Kohlmeyer 2bb5c53a47
remove/replace extended ASCII characters from comments 2020-07-27 17:15:29 -04:00
Axel Kohlmeyer 634f274a04
whitespace cleanup: replace tabs and remove trailing whitespace 2020-07-27 17:14:53 -04:00
Vsevak 93f14e9bba Fix broken ASCII symbol in GPU package 2020-07-27 20:16:55 +03:00
Trung Nguyen ebfe7f68af More cleanup 2020-07-05 00:20:28 -05:00
Trung Nguyen c488e6208d Similar bug fixes to vashishta/gpu 2020-07-04 23:52:32 -05:00
Trung Nguyen adacc7f2a4 Similar bug fixes for tersoff/mod/gpu and tersoff/zbl/gpu; some cleanup for sw/gpu 2020-07-04 19:08:55 -05:00
Trung Nguyen 9f733fb305 Removed unused variables 2020-07-04 00:23:34 -05:00
Trung Nguyen 6de020805f Fixed a bug with tersoff/gpu with building the short neighbor list 2020-07-03 23:55:26 -05:00
Axel Kohlmeyer 66271448ae
Merge pull request #2167 from Vsevak/master 
Update GPU CMake and Makefile scripts for ROCm v3.5
 2020-06-26 13:43:32 -04:00
Axel Kohlmeyer 3c19a49605
Merge pull request #2190 from akohlmey/more-fmtlib-uses 
Reduce use of local print buffers, simplify output handling with std::string and fmtlib
 2020-06-26 12:08:46 -04:00
Axel Kohlmeyer d46a1254e4
remove non-ASCII characters. 2020-06-25 21:11:32 -04:00
Vsevak 496bd55dc9 Fix lj/cut/tip4p/long/gpu virial 2020-06-25 17:30:51 +03:00
Vsevak 0ba701acd7 Remove trailing space 2020-06-20 17:25:16 +03:00
Vsevak 723b9e6760 Try to keep compatibility with deprecated ROCm hcc compiler 2020-06-20 15:17:54 +03:00
Vsevak 8eed1b27ff GPU Makefile cleanup 2020-06-19 00:07:10 +03:00
Vsevak f75b8e1688 Fix Makefile for GPU ROCm 3.5 backend 2020-06-18 00:33:46 +03:00
Vsevak a7967f8b3f Merge remote-tracking branch 'origin/master' 2020-06-17 23:31:06 +03:00
Axel Kohlmeyer 9aee8d41bd
Merge branch 'master' into collected-small-changes 2020-06-15 12:12:45 -04:00
Vsevak 622db7053e Merge remote-tracking branch 'origin/master' 2020-06-15 18:38:40 +03:00
Axel Kohlmeyer 4042b836c2
enable full c++11 in colvars, same as LAMMPS 2020-06-14 12:18:51 -04:00
Axel Kohlmeyer 92d54d2764
not portable to use "mpi" 2020-06-12 09:01:59 -04:00
Axel Kohlmeyer cf359dede2
Merge pull request #2139 from akohlmey/fetch-potentials 
Add feature to transparently download external potential files when packages are enabled
 2020-06-12 06:28:42 -04:00
Axel Kohlmeyer d61d8899ff
Merge branch 'fetch-potentials' into feature-cnt 2020-06-12 05:54:45 -04:00
Axel Kohlmeyer cf5c748fb4
Merge branch 'master' into feature-cnt 2020-06-12 05:53:17 -04:00
Axel Kohlmeyer d1546262a4
replace non-standard tabs with blanks 2020-06-12 05:15:23 -04:00
Axel Kohlmeyer 74df1bcf7d
update makefiles and add dependencies for parallel compile 2020-06-12 05:07:19 -04:00
Axel Kohlmeyer 77a38c2a0a
remove (unsupported) reference to AMD Ryzen 2020-06-11 17:03:20 -04:00
Axel Kohlmeyer 64a4e5e21a
make kokkos configuration keywords in traditional build case insensitive 2020-06-10 15:53:09 -04:00
Axel Kohlmeyer 6891fa2610
update a few URLs to use https: instead of http: 2020-06-10 12:34:09 -04:00
Axel Kohlmeyer 9bf47cd9f3
make KOKKOS library compilation compatible with mode=shared 2020-06-05 13:58:11 -04:00
iafoss bddd6d5e84 update 2020-05-19 23:19:49 -04:00
iafoss ed43c1e22b Merge branch 'master' into feature-cnt 2020-05-18 18:23:16 -04:00
iafoss e26be18b1e update 2020-05-18 17:28:48 -04:00
Axel Kohlmeyer 3b77546eb9
Merge pull request #2069 from junghans/latte_v1.2.2 
latte: bump to v1.2.2
 2020-05-07 14:27:19 -04:00
Christoph Junghans 69a6a8e064 pull in kokkos-3.1.01 2020-05-07 10:22:42 -06:00
Christoph Junghans fe62e1dbc9 latte: bump to v1.2.2 2020-05-05 10:51:11 -06:00
Axel Kohlmeyer fdb4ba51da
add patch to VORONOI package external build so it will compile with BSD make 2020-05-03 04:04:02 -04:00
Axel Kohlmeyer e8d4cc424e
use different header for alloca(3) on *BSD 2020-05-03 01:10:04 -04:00
Axel Kohlmeyer 74e8505a1f
Merge branch 'master' into collected-small-changes 2020-04-27 16:57:47 -04:00