lammps:704207f3c8dcac356301368de9d9c469d48b6d2f commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/704207f3c8dcac356301368de9d9c469d48b6d2f 2020-02-27T08:51:02-07:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/704207f3c8dcac356301368de9d9c469d48b6d2f Finalize Kokkos on error exit 2020-02-27T08:51:02-07:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7bd32152261cb91c466b8cd96291d8db110f1a13 Merge pull request #1894 from stanmoore1/kk_snap_chunk 2020-02-26T15:27:37-05:00 Axel Kohlmeyer akohlmey@gmail.com Make Kokkos pair SNAP chunksize variable user-settable https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ba560bc99e8aa1322bd058ed81968501c092e667 Merge pull request #1905 from akohlmey/compute-pair-neigh-request 2020-02-26T14:23:57-05:00 Axel Kohlmeyer akohlmey@gmail.com Correct compute entropy/atom to work with "avg" flag enabled https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/275626a1defccd0ba0887ab567ea1c7cac5c3567 re-enable perpertual neighborlist for compute entropy/atom if avg flag is use... 2020-02-26T13:57:11-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/49b07a23608b23d4fc1f7052f6abeb6d1b029895 Keep original chunksize value set by user in case atom count changes 2020-02-26T09:42:59-07:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a828facbd872d5c4a7362597ad5f322229ceae36 Merge pull request #1900 from akohlmey/couple-lammps-plugin 2020-02-26T10:40:24-05:00 Axel Kohlmeyer akohlmey@gmail.com Example for loading LAMMPS as a plugin from a shared library https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/37e6fd1bae7fbc1ef7c0061e27e4d8b93dfe7975 Merge pull request #1901 from stanmoore1/compea_neigh 2020-02-26T10:39:37-05:00 Axel Kohlmeyer akohlmey@gmail.com Change compute entropy/atom to use occasional neigh list https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dcb83d41af5f81f5d99d722a875ccf3d72172d8d Merge pull request #1899 from agiliopadua/thole 2020-02-26T07:44:04-05:00 Axel Kohlmeyer akohlmey@gmail.com Added safeguard to thole pair styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e7665180627407f04920445d355ceb92b0e6c80c Merge pull request #1896 from pmla/user-ptm-group-fix 2020-02-26T07:28:01-05:00 Axel Kohlmeyer akohlmey@gmail.com Apply compute group correctly for compute ptm/atom https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f81b963a8aed439e0556cacbe86a712659d658bd more strict argument checking and initializing output data to zero 2020-02-26T13:12:39+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c92378eacaf64c3a7ed1002f741446cfb297d71f add explanation of use of group2 and document effect of compute group 2020-02-26T13:12:14+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/526c9a548fcc9b4c1172ff9bba9168d23018d9d7 need to set single_enable to 0 after single() was removed 2020-02-26T12:58:10+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/91c31da576ec43d375bc93b6f3ea4e4341da5345 remove trailing whitespace 2020-02-26T12:52:21+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e87b3a21c2a4704ac69e3628bf028f8deb34c0c7 complete documentation for LAMMPS plugin coupling example 2020-02-25T14:10:55-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e083f38c59b081d1f14161badf4ff6b2de9295ad Merge pull request #1892 from sef43/master 2020-02-25T13:26:30-05:00 Axel Kohlmeyer akohlmey@gmail.com temper timeout synchronization fix https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/958d5ca05bd4194ab079a6215d4ffeba5d8a9de9 Merge pull request #1897 from akohlmey/user-sdpd-atom-style-check 2020-02-25T13:26:00-05:00 Axel Kohlmeyer akohlmey@gmail.com Add check for required atom properties in USER-SDPD https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4180b4a7d6eeab710d132ff7ed2e19fd95ebd3cf add example to COUPLE folder demonstrating loading LAMMPS as a plugin. 2020-02-25T19:07:49+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/eb51511ddfb3a93d3137cba0a472d28e41212e28 Change compute entropy/atom to use occasional neigh list 2020-02-25T10:48:00-07:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1fc4dc151f977bda94311ced6e0a49b1037c5db5 typo 2020-02-25T18:11:31+01:00 pmla peter.mahler.larsen@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7acba4584dc5cb83fd7d4ee58f1173ed431414dd added group2ID 2020-02-25T18:05:36+01:00 pmla peter.mahler.larsen@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/00137765a87a1e831f35a80ce22c267fbff683ea Delete fix_propel_self.h 2020-02-25T17:17:13+01:00 Agilio Padua agilio.padua@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cdfb1d502668d407095ea3dfa5154494921d47c7 Delete fix_propel_self.cpp 2020-02-25T17:16:59+01:00 Agilio Padua agilio.padua@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6956dc1a33008a3c0a790375270b408dd8416765 Added safeguard to thole pair styles 2020-02-25T16:50:49+01:00 Agilio Padua agilio.padua@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3168c1116f928a96e6c6827455ae9c471a6c9fe8 fixed group selection 2020-02-25T14:16:21+01:00 pmla peter.mahler.larsen@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bf62646977382244a2ad2b635ed810b51f93ac2e add check for required atom properties to USER-SDPD 2020-02-25T14:08:55+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4ed1b4c3c7a1320755ada3437307ae8c6d431e9f Moved the chunking keyword to pair_snap.rst 2020-02-24T15:09:51-07:00 Aidan Thompson athomps@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7ee39416b4090f8caf82d1fbffc763816e5cd175 Small doc tweak 2020-02-24T13:08:31-07:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/406ead64b5242e71962e6b00753c8d2f02c8044f Update docs 2020-02-24T13:04:34-07:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1b7a8d8875ffb76ce1851335cdb07d439559032d Make Kokkos pair_snap chunksize user-settable 2020-02-24T12:53:01-07:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f1ad4ed66b7f5d6ea04936f75a91bb979d9b68b8 update the internal timeout clock across replica when we stop parallel tempering 2020-02-23T05:09:25-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c3fc680ccdd796d07da433e87a3225f7db3adb41 apply timeout bugfix to temper variants in USER-MISC 2020-02-23T05:04:21-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d226f5d02c5e7189f1ef855fc7dca6b09532bfee cosmetic changes 2020-02-23T05:03:50-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/35483a95cdfef1544adbc9d6a73209b810e7efbb temper timeout synchronization fix 2020-02-22T23:39:59+00:00 Steve Farr sef43@cam.ac.uk https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7434267f579095d4712e90d6a5bdf60b23c12900 Merge pull request #1886 from mariellaippolito/master 2020-02-18T11:00:39-05:00 Axel Kohlmeyer akohlmey@gmail.com Updates to qmmm package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/be847dc12dbe4b8241ef21d44469a42ed15998de Merge pull request #1885 from akohlmey/remove-cpp11-check 2020-02-18T10:59:56-05:00 Axel Kohlmeyer akohlmey@gmail.com Remove C++11 check for stable release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/012dce93a01e8ce09d2d4ed4b7f13ae07e4beae6 Update package build docs for building the USER-QMMM package 2020-02-18T15:12:31+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cc3a7c37cb64773524c2bdb9b02c4a53080728f8 more lib compilation updates 2020-02-18T11:16:08+01:00 mariella ippolito mippolit@r033c01s03.galileo.cineca.it https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/36458a95b7c4c1f1647419e3fd04e7632ecdac57 Updated 2020-02-18T10:59:51+01:00 mariella ippolito mippolit@r033c01s03.galileo.cineca.it https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/387a28315708a962f59d26405de5f7f6ade99844 more lib compilation updates 2020-02-18T10:55:13+01:00 mariella ippolito mippolit@r033c01s03.galileo.cineca.it https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/82b57bd3b8b7c8f15b4fd7fecdd63bcd5c53e031 Upfated Makefile.foo inside lib/qmmm 2020-02-18T10:47:04+01:00 mariella ippolito mippolit@r033c01s03.galileo.cineca.it