lammps:c50bd25d42fc94af0115c7b53d9b8a73e565a3df commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/c50bd25d42fc94af0115c7b53d9b8a73e565a3df 2020-05-20T14:26:41-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c50bd25d42fc94af0115c7b53d9b8a73e565a3df Merge pull request #2093 from junghans/lammps_cleanup 2020-05-20T14:26:41-04:00 Axel Kohlmeyer akohlmey@gmail.com remove fftw_cleanup() from main() https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa7319e626ef01cdca2a5f0ca074f2d8429e4c7f drop fftw_cleanup() completely 2020-05-15T16:57:44-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b1ee9ad1fe487f523950213ab5fdd45882a0c977 Merge pull request #2091 from stanmoore1/kk_summit 2020-05-15T17:39:53-04:00 Axel Kohlmeyer akohlmey@gmail.com Rename Kokkos Makefile https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d39457e46ef3965f18ea72d17d6d14f5060ed081 Merge pull request #2092 from lammps/omega-angmom 2020-05-15T17:20:54-04:00 Axel Kohlmeyer akohlmey@gmail.com Initialize omega and angmom when reading a data file https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6f0a56c176459015e03878697d34e65eadf3f1b3 cmake: fftw is now a private dep 2020-05-15T13:42:51-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/58b304be629809ce5e103e019b42c50d97d080a3 move fftw_cleanup() into LAMMPS::cleanup() 2020-05-15T13:30:55-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f1a9eab5da42a22002a11301142a267bcefba16e initialze omega and angmom when read data file 2020-05-15T13:07:34-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1d52e7f243ec00d8b200d013687f2f4762c3ea39 Rename Kokkos Makefile 2020-05-15T12:19:16-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/20ad924a540590b4afd2ea06131d1806e1360f76 Merge pull request #2082 from stanmoore1/kk_bigint 2020-05-11T20:55:14-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix 32-bit integer overflow in Kokkos neighlist build on GPUs https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/040cbe378c7ba810138b8effcb1c719d111a8269 Merge pull request #2080 from akohlmey/collected-small-changes 2020-05-11T20:37:59-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes for the next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3d0186987df8ff21e1027a2be033d96d87b3ccd3 simplify 2020-05-11T18:31:07-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a6cfe8f6421f3ab796520ea7cf25754404ff7149 update Kokkos related documentation about JIT compilation and UVM. 2020-05-11T18:07:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/af1aa03446a6cc71074faaf892d36af52a9a177f Merge pull request #2074 from akohlmey/singularity-update 2020-05-11T17:44:14-04:00 Axel Kohlmeyer akohlmey@gmail.com Updates for singularity definition files https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b1ac51f7218e4756d9536b9e57d3d1c6ffdf38b8 Fix 32-bit integer overflow in Kokkos neighlist build 2020-05-11T15:11:24-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/23c55b0046ce9330b6f0b76d6cb8a3c805b22558 fix "use of class after delete" bug 2020-05-11T16:23:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0ab3ebbac053d8fde473a0c34b32ffbb19b19f50 improve readability 2020-05-11T13:31:47-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/822c7c5ca11984fcfd26b02e8f66067f5b61ff30 elimitate nthreads member, change threads from int to bool and determine... 2020-05-11T10:57:27-04:00 Axel Kohlmeyer akohlmey@gmail.com elimitate nthreads member, change threads from int to bool and determine number of threads dynamically this fixes #2081 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8228cc898733e6fc098cb6b4b9058004a0eb5073 Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into col... 2020-05-10T14:09:31-04:00 Axel Kohlmeyer akohlmey@gmail.com # Conflicts: # src/atom_vec.cpp https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6e536087897c5b49d309760bdab63b252224762e a new communicator should have a different number than the old 2020-05-10T14:08:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4ee5eee7cbe2d07b23532fc6d427833babb8ac87 don't use C++ style comments in C code 2020-05-10T14:08:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/afd769314b67d9614e70d80c4e8fade41b367899 define _noopt macro with -D_FORTIFY_SOURCE to be empty to avoid false positives 2020-05-10T14:06:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/987bff27d44b430f17669ad6ae2ade5350d4e32c fix issues in AtomVec refactoring detected by compiler warnings 2020-05-10T14:05:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/873a638cc31c654a0d8b6294324e656e26edb4ba fix issues in AtomVec refactoring detected by compiler warnings 2020-05-09T19:45:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b799e44e5c59c86c3123bd285f653e7635c6abf5 Merge pull request #2077 from rbberger/cmake-fixes 2020-05-08T16:57:33-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix issue when generating lmpgitversion.h https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cbd4ce5130792a8d290305db8a444e761d34f1b9 Use absolute path to LAMMPS_DIR for collecting git info 2020-05-08T16:04:55-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/06737ce7a79d87be3f7e623ff9cdceffd7b483f6 Merge pull request #1788 from lammps/atomvec-custom 2020-05-08T15:18:11-04:00 Axel Kohlmeyer akohlmey@gmail.com Refactoring of AtomVec class https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b7e0df7f2c01686a444f1de20d884dcc201482a Merge pull request #2073 from ndtrung81/gpu-triclinic 2020-05-08T14:29:55-04:00 Axel Kohlmeyer akohlmey@gmail.com GPU package pair styles to support neighbor list builds on the GPU with triclinic boxes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/366d3fe24997daba92e2a5fa5c27a2469e41dfdb update .gitignore and Purge.list 2020-05-08T14:09:59-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9004b47251cf768abf3800bf8d531329f1818fb8 remove trailing whitespace 2020-05-08T01:33:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/eefeaf4d254b5593cbcaa7700c50f6082a25ceb9 make OpenMPI only use shared memory comm by default and silence some warnings 2020-05-07T18:15:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/18c77db8c3989d8308d967a5c08bc5b69b51c374 Add Kokkos vel methods 2020-05-07T15:16:17-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/095801e1d61b15c8a9b9bd00053a291ee68eaf11 Merge pull request #2071 from wmbrownIntel/wmb_mf_cleanup 2020-05-07T17:02:28-04:00 Axel Kohlmeyer akohlmey@gmail.com Partial Cleanup of Conventional Build Makefiles. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d7650e8e02e1ec87b3cad297b750e10ab5459e89 no need to include googletest libs, we download and compile internally 2020-05-07T17:02:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5db1e4fe8dd64fbc12d117ba87b84330ddc562a1 Initialize variables since Kokkos doesn't call setup_fields 2020-05-07T13:19:12-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3b77546eb9b0b5f7a402531b130e3b6dfad98a0c Merge pull request #2069 from junghans/latte_v1.2.2 2020-05-07T14:27:19-04:00 Axel Kohlmeyer akohlmey@gmail.com latte: bump to v1.2.2 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5fa7e138eaaa3bc86ada35fc8258d5ac957363ed Merge pull request #2070 from junghans/kokkos_v3.1.01 2020-05-07T14:16:56-04:00 Axel Kohlmeyer akohlmey@gmail.com cmake: bump kokkos to v3.1.01 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d69009ac45502ac6a9faa0abba8fea894e845f46 Fix pointer delete issue with Kokkos package 2020-05-07T11:10:09-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cc181771534092c0827ebf96fee9299153fcf10f Whitespace cleanup 2020-05-07T10:46:32-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3a23a97f6441d170209cb95aa7f16823fa9ad679 Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom 2020-05-07T10:42:50-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/71149768c6cbbcb8f6bb48bca24db61de45ef8d0 fix atom_vec_hybrid bug 2020-05-07T10:42:40-06:00 Steve Plimpton sjplimp@sandia.gov