lammps:aa2b885783e471ed622e1402adeed67e3224aa53 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/aa2b885783e471ed622e1402adeed67e3224aa53 2019-09-19T17:18:12-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/aa2b885783e471ed622e1402adeed67e3224aa53 Merge pull request #1687 from akohlmey/next_patch_release 2019-09-19T17:18:12-04:00 Axel Kohlmeyer akohlmey@gmail.com Step version string for next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d84cbe49a496c57fc5c53cc8d980e23a6b08ba86 Merge pull request #1686 from cusentino/snap-WBe-example 2019-09-19T15:38:35-04:00 Axel Kohlmeyer akohlmey@gmail.com Added W-Be example to example/snap folder https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6f06b3ecf183111b7af1cff9a1633228c82fd8bc Merge pull request #1645 from jrgissing/bond/react-max_rxn-bug 2019-09-19T15:21:40-04:00 Axel Kohlmeyer akohlmey@gmail.com Bond/react: max_rxn bugfix + restart reaction counts https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3fd43224b3615b310c3d435657e9b15b2b9d622f update comments in example inputs 2019-09-19T15:17:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b7d9337da4e3e9370584eb7f360e7490c9a6786a remove a tab 2019-09-19T15:13:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/077647b4e2a58be582ac8c9da3cb75f688a71c05 whitespace cleanup 2019-09-19T14:54:48-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/95f59f5bf198e65aed91e93a0dbcd1f852354a9a cosmetic changes 2019-09-19T13:58:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/415698d57045dce227c820c665a823329709caa6 update examples/README 2019-09-19T13:53:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/12071eec1aa31f055eecc1c251ab21b0e8b7af5a Merge pull request #1683 from wmbrownIntel/user-intel-g2s 2019-09-19T13:48:05-04:00 Axel Kohlmeyer akohlmey@gmail.com USER-INTEL: Explictly disabling G2S opts to improve lj/cut, eam, and … https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c74782c8499c975123ee70d8dc4a886537309c6 step version for next patch release 2019-09-19T11:54:24-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b0b340051c78f2bc7fe71b400153cd1a0ff55969 Merge pull request #1684 from akohlmey/cxx-11-test 2019-09-19T11:46:08-04:00 Axel Kohlmeyer akohlmey@gmail.com Implement test for C++11 and document it https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ed6dd1a6325b9f29c1459c8517c12a2a9b08479a Merge pull request #1666 from tanmoy7989/local_density 2019-09-19T11:45:46-04:00 Axel Kohlmeyer akohlmey@gmail.com added LD potential and wrote html-style doc https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d4dbc32ba2490ed7165da9faa02c790410cf1dda Merge pull request #1672 from akohlmey/dump-with-unit 2019-09-19T10:31:13-04:00 Axel Kohlmeyer akohlmey@gmail.com Add ITEM: UNITS line to native text format dumps https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/eab66f27fd51c5dd0cdbc0ae0fadbc71db5108b9 Merge pull request #1681 from akohlmey/collected-small-fixes 2019-09-19T10:27:54-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes for next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c26c8aca4fd953c74bf1621f4362c03936b6f898 get rid of (evil) tabs and trailing whitespace in bundled Pizza.py components 2019-09-19T07:34:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b049b59015d12a7f45239cf814145698c97c04f9 revised documentation and added a citation trigger in .cpp file 2019-09-19T00:25:22-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5dba4b66c8964a362d7944e461eda820743ba605 add warning banner to the LAMMPS output and refer to the C++11 issue on github 2019-09-18T16:56:14-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e847777e43d424470ece7ea6e1affd86b39085ee Added W-Be example to example/snap folder 2019-09-18T14:34:20-06:00 Mary Alice Cusentino mcusent@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2ea11b3195ece92f1ca1f4cea395cd90c31e5e87 implement test for C++11 and document it 2019-09-18T15:50:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/df3fad3b491d8ba9d1c596890b39003d5eb2b682 output number of processors when reporting a mismatch on reading a restart 2019-09-18T14:35:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/572235e66aa64dc4c7956e4589a65ef295bc8f81 Merge pull request #1660 from tanmoy7989/reorder_remd_traj 2019-09-17T17:29:50-04:00 Axel Kohlmeyer akohlmey@gmail.com python tool to reorder replica traj https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/28b634f20d28a33467c1288afea3af4ec3245586 some more whitespace cleanup 2019-09-17T16:10:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fd63b08f99e05d8c6b8816eef2e266aba4fbfd0a Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder... 2019-09-17T16:09:13-04:00 Axel Kohlmeyer akohlmey@gmail.com # Conflicts: # tools/replica/reorder_remd_traj.py https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/636a8aaef99dd8554b0a269c81a50a2b2a5b7842 whitespace cleanup, mention pip install --user 2019-09-17T16:06:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d4d5f241ebe1e49bbb2c3ae16dbc9fc217b2a75c use improper style fourier instead of non-existing style opls 2019-09-17T14:48:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8ff6122560d2e6f83035cd6b3dbd70f82c86f348 correct documentation of improper style fourier 2019-09-17T14:48:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5cf0a5bf6d30fd87d093a909aec5febc93c9ce99 USER-INTEL: Reverting whitespace in Makefiles from last changes. 2019-09-17T09:31:51-07:00 Michael Brown michael.w.brown@intel.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/22f0ca74407a5e0b1bcc2373fa5e1ad2750e76c3 Merge branch 'master' into user-intel-g2s 2019-09-17T19:30:11-07:00 W. Michael Brown 32470119+wmbrownIntel@users.noreply.github.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7f037b6c3053d36ba51c2426a1f006abbf7be083 some more whitespace cleanup 2019-09-17T12:05:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27f9ae1017003ff19a074ef33e4bbc387997c278 evil tab removal 2019-09-17T08:37:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0c9697a68537d431116fb8b57caf4bcbfc947c01 documentation whitespace cleanup 2019-09-17T08:35:20-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b2c6244b793ff95fcc160457c6e39f9160e89a10 fix typos 2019-09-17T08:24:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fb7a439cd23382d4106d7c7a32a6184b31771ac0 Merge pull request #1662 from akohlmey/hybrid-svector-fix 2019-09-17T08:21:15-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix bugs in handling of local pair property computes with hybrid pair styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e4f1d1cb8e088a61e2b04bfd7b959275193f1cf replace tabs 2019-09-17T08:02:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/66ddcd86a31e85b0f4f569dd27a7911755857448 USER-INTEL: Explictly disabling G2S opts to improve lj/cut, eam, and dpd... 2019-09-17T02:50:37-07:00 Michael Brown michael.w.brown@intel.com USER-INTEL: Explictly disabling G2S opts to improve lj/cut, eam, and dpd performance. Removing -fno-alias flag from Makefiles due to issues with 2019 compilers and adding explicit _noalias qualifier for some variables to compensate. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f81c1aae26c386f1af106722a54b72ea81859549 Merge branch 'master' into hybrid-svector-fix 2019-09-16T22:28:48-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/357ca4605c8d561b4ca3086b7fd1ef9360809555 Merge pull request #1677 from athomps/update-steinhardt-example 2019-09-16T21:11:55-04:00 Axel Kohlmeyer akohlmey@gmail.com Added log files and updated README https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e51e25882b3feb32f433e65402314dae0bf0662c Merge branch 'master' to clear KOKKOS CI failures 2019-09-16T16:39:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d357259cc495380eceee4c27f897066f2a492b86 Merge pull request #1669 from stanmoore1/kk_ports 2019-09-16T16:35:55-04:00 Axel Kohlmeyer akohlmey@gmail.com Port misc files to Kokkos https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/790d7d9fae8c6cc6e9bb4ad54953550a769df608 Added log files and updated README 2019-09-13T15:59:25-06:00 Aidan Thompson athomps@sandia.gov