lammps:e37ee02eedbfc5ee117caa2e8217f11737270dbf commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/e37ee02eedbfc5ee117caa2e8217f11737270dbf 2018-07-24T11:19:00-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e37ee02eedbfc5ee117caa2e8217f11737270dbf port nh fixes to USER-BOCS package 2018-07-24T11:19:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/57ad197b7d2a3e0adeab565f9dc74d84650d9412 port nh fixes to KOKKOS 2018-07-24T10:48:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3495141dbe6b4728ab2ad9bcd2f2ecd43994c2da Fix the target kinetic energy of the NH barostat 2018-06-06T17:54:02+02:00 Tomáš Trnka trnka@scm.com The cell momenta should be thermostatted to kT per barostat degree of freedom (d^2 in general, d*(d-1) without rotations), according to Shinoda et al. 2004 (doi:10.1103/PhysRevB.69.134103) Eqn. 1 and Martyna, Tobias, Klein (JCP 1994, doi:10.1063/1.467468 section II.D). https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d0ba8e1dcbe7527914a6f5bb1dc74bf4fda8c5f9 Make omega_mass proportional to (N+1)kT 2018-06-06T17:24:26+02:00 Tomáš Trnka trnka@scm.com According to papers like Martyna, Tobias, Klein (JCP 1994, doi:10.1063/1.467468 section II.F) and Martyna, Tuckerman, Tobias, Klein (Mol. Phys. 1996, doi:10.1080/00268979600100761 section 2.5), the mass of the cell parameters should be proportional to (Ndof + dim) / dim, or in other words, Natoms + 1. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0368202d127036486a4ff0d023c7c66cb9ad771d Merge pull request #929 from stanmoore1/snap_fix 2018-05-26T14:07:19-06:00 Steve Plimpton sjplimp@sandia.gov Small bugfixes for Pair Snap https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/18c6d7f289cf195ab7558b4f6440f1e10715e9e6 Fix possible MPI deadlock in pair_snap 2018-05-24T15:31:49-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1b4068b575e87acb31d9de74dfb25a184cc761f4 Restore workaround for compiler bug in pair_snap.h 2018-05-24T15:31:22-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ce4a446cea8743eadc33af36dea2c830a00143a0 Merge pull request #911 from akohlmey/collected-small-changes 2018-05-22T10:11:12-06:00 Steve Plimpton sjplimp@sandia.gov Collected small changes and bugfixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/933cf92e364d5e6287b4ea9aea8a957cb88ffa81 Merge pull request #923 from akohlmey/remove-register 2018-05-22T10:02:32-06:00 Steve Plimpton sjplimp@sandia.gov Remove deprecated 'register' keyword https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/69903cb4aa2369a77dbd8c84f74d3ab3299e1c7d Merge pull request #921 from lammps/doctweaks 2018-05-22T10:02:01-06:00 Steve Plimpton sjplimp@sandia.gov tweaks to doc pages https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4ec31564fe4dccbad5155fd303d374c97a2235fa fix preprocessor directive bug in lib/atc 2018-05-21T16:50:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f5b7419108b27569326f384063a7caca36fa69f5 fix typo reported in #915 2018-05-21T16:49:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1f193e02e0eb8c369bf727808628a1bef434ec32 update to c++ style include header syntax 2018-05-21T16:49:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5daf1fe0d411a70b78c957659fd91e0be81c1b19 remove deprecated 'register' keyword. closes #922 2018-05-18T17:43:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cab602045ebc74be24b01626168de445c34be7f9 tweaks to doc pages 2018-05-18T08:37:29-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/94c6d2d5460f4ccb6f60ba58fe205243b923451e Merge pull request #918 from stanmoore1/kk_atomics 2018-05-16T16:46:02-06:00 Steve Plimpton sjplimp@sandia.gov Fix performance regression in KOKKOS package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/585a164e78ad8542cd9d5a8c80e63fc8c2299dc9 Merge pull request #901 from timattox/bugfix_atom_vec_dpd 2018-05-16T16:45:35-06:00 Steve Plimpton sjplimp@sandia.gov USER-DPD: bugfix for AtomVecDPD::unpack_restart() and the Kokkos version https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5a4a7cebc10788381f0dd230743ef064df58c525 Fix performance regression in KOKKOS package 2018-05-16T16:12:05-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/307e47145629df366195b58e6ffeccfbb6738803 Merge pull request #914 from jrgissing/bond-react-restart 2018-05-14T16:16:58-06:00 Steve Plimpton sjplimp@sandia.gov smooth restarts with bond/react https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f5d66e74c5b162d3be41cf45dc66aa5ca8f0855f Merge pull request #913 from jrgissing/bond/react-doc-reformat 2018-05-14T16:16:46-06:00 Steve Plimpton sjplimp@sandia.gov Bond/react doc reformat https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bebf25dcb3f9464dba499da60b20005f3d7566f8 Merge pull request #912 from ellio167/kim-update 2018-05-14T16:16:18-06:00 Steve Plimpton sjplimp@sandia.gov Update to kim-api-v1.9.5 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3f316f71ef4ee714ec236d03907968278b07d498 Merge pull request #910 from junghans/cmake_intel 2018-05-14T16:15:50-06:00 Steve Plimpton sjplimp@sandia.gov USER-INTEL: enforce icc and add icc flags https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8303d1a375ab312760e719e915270727e9c6793e allow smooth restarts 2018-05-13T22:49:54-06:00 jrgissing jrgiss05@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/363d8ef775f1ec6248859626f71f56086aba8672 tweaks1 2018-05-13T15:45:43-06:00 jrgissing jrgiss05@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a449488b1d39980a8442c8d85e75952029f343b2 simplify 2018-05-13T12:14:15-06:00 jrgissing jrgiss05@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e076d08ee9c5e113464fa4f1668a19cbe488c107 correctly render doc page 2018-05-12T14:17:29-06:00 jrgissing jrgiss05@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1a5144bf373cfe571efe332a1f196811addc7700 Merge pull request #13 from lammps/master 2018-05-12T12:59:57-06:00 Jacob Gissinger jrgiss05@gmail.com rebase https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ca6920be72c5ac0e4a9473229d76ad068aef6f70 Merge pull request #907 from akohlmey/dump_maxfile 2018-05-12T12:59:33-06:00 Steve Plimpton sjplimp@sandia.gov Implement 'dump_modify maxfiles' feature https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/55d8cc034119d3863f6812594b793d42fe3b0e4d cmake: add DOWNLOAD_KIM option 2018-05-12T09:48:15-06:00 Christoph Junghans junghans@votca.org https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b73e29f647df79df626ad7308a5dedc7bf07739 cmake: update kim to v1.9.5 2018-05-12T09:43:13-06:00 Christoph Junghans junghans@votca.org https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/09046ad3f7ff8edc3a015a2f08631ecfc6c90ae7 Update to kim-api-v1.9.5 2018-05-12T10:08:09-05:00 Ryan S. Elliott relliott@umn.edu Fixes the 'everything' option https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/06c18dd36c94799af848ad5f923e5b5162e4bfc0 cmake: make CMAKE_VERBOSE_MAKEFILE option visible 2018-05-11T17:50:50-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/55bd823339216553db5958d5d527fb36c2f6d46a cmake: fix icc versioning 2018-05-11T17:48:31-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/77e04a92131a7a9bae977f05d9b1302530d3e7ca Merge branch 'dump_maxfile' of github.com:akohlmey/lammps into dump_maxfile 2018-05-11T18:04:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/233f03ea8ecbb54db17d872e81b6064fa3d60fb6 windows portability bugfix 2018-05-11T18:03:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f65b06de0e4dbcccab301ac11f0ea8db2513f149 dump_modify maxfiles tweak 2018-05-11T15:54:16-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0f32d603b5472500454925917f3b995f761ca898 tweaks to dump_modify maxfiles doc page 2018-05-11T15:52:18-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3440b1a2a7b9a9f4c5cb1dc1693d5cb4762a728f Merge pull request #909 from lammps/tablecut 2018-05-11T15:41:52-06:00 Steve Plimpton sjplimp@sandia.gov new dihedral table/cut command https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8952b1107ce064ec62b19197522ed0608efb69dd cmake: add user overwrite for USER-INTEL 2018-05-11T15:33:18-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b3b3c225e8aa6996208eb88a97e26a94de7d726e cmake: check that USER-INTEL flags actually work 2018-05-11T15:32:32-06:00 Christoph Junghans junghans@lanl.gov