lammps:91bce7ccf95e2968a7f5e28e7bba2378dfea6e48 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/91bce7ccf95e2968a7f5e28e7bba2378dfea6e48 2017-06-28T09:48:00-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/91bce7ccf95e2968a7f5e28e7bba2378dfea6e48 Replaced std::fabs with fabs. 2017-06-28T09:48:00-04:00 Stefan Paquay stefanpaquay@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/076990c28a6740d6b2a546b8942afc6d69b32a6f Updated Gaussian bump so that it has a better taper function. 2017-06-27T16:48:33-04:00 Stefan Paquay stefanpaquay@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/125795566234964d57072b9e28d78939e58b836a Merge branch 'master' of https://www.github.com/lammps/lammps 2017-06-23T19:31:43-04:00 Stefan Paquay stefanpaquay@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1370385c8c9f6879e538e2aeaf39ee69f3131ab7 patch 23Jun17 2017-06-23T17:10:59-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2240c3d7d3a858a2aab5512bc2deee432205074e Merge pull request #548 from lammps/doc-update 2017-06-23T16:48:37-06:00 sjplimp sjplimp@sandia.gov doc page clarifications for CHARMM energy and dipole pre-factors https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4fcbd58d5a32656bd4fedd7b1ac486b5b6b8f137 doc page clarifications for CHARMM energy and dipole pre-factors 2017-06-23T15:54:14-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/25a5d12af38656ca91ca05942f5d891ec7b13b12 Merge pull request #541 from lammps/charmm 2017-06-23T09:10:04-06:00 sjplimp sjplimp@sandia.gov use CHARMM energy conversion factor with new CHARMM pair styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/feb500b52684965dd398acd80e78de35188f1d4a reword the kspace_modify fftbench keyword docs to reflect the current state... 2017-06-22T19:17:41-04:00 Axel Kohlmeyer akohlmey@gmail.com reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a714b5774132011a0199031b535277bd4c3137ae make neighbor list reset message for minimization more explicit 2017-06-22T19:07:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c5430b0a26075fe20c65fe2ad70762e113f77d55 print info messages when changing qqr2e constant in fully CHARMM compatible p... 2017-06-22T18:41:44-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c081d383d1c533f5f1cb2099e70fc988e2885a7f Merge branch 'master' of https://www.github.com/lammps/lammps 2017-06-22T18:37:37-04:00 Stefan Paquay stefanpaquay@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/60c3f3d64c5872febe9def2f0b94651b5304e415 use CHARMM energy conversion factor with new CHARMM pair styles 2017-06-22T09:15:15-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7a4a56985986728dfbf736316b4973e1c613dc92 Merge pull request #540 from lammps/neighrespa 2017-06-22T07:54:12-06:00 sjplimp sjplimp@sandia.gov fix issue with rRESPA inner/middle neighbor lists https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4fc3f4f7e563c183c6bc4cc65d9fc12caa71a6ed Merge pull request #538 from akohlmey/collected-small-changes 2017-06-22T07:52:21-06:00 sjplimp sjplimp@sandia.gov Collected small changes and bugfixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b0ddabbcde943175f6e742741a664e6e85ed9f9f update examples for fix filter/corotate to comply with new CHARMM restrictions 2017-06-22T00:19:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de3157f720b3a5c2b5632dba138bbec7d099e2fa document new restrictions to CHARMM compatible dihedral styles 2017-06-21T19:31:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0c6a7517511b348131cb803dfd6bcbd7d927c85a may check for 1-4 scaling factors in CHARMM dihedral styles only when... 2017-06-21T19:29:31-04:00 Axel Kohlmeyer akohlmey@gmail.com may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/612b44a8951e8d90c79422e853e0e57504941aff enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw 2017-06-21T19:15:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/684b7334a56cf65abe98d886af617c193c210b16 enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair 2017-06-21T19:08:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1fc2eb1e3e4bea2f857f334b485c797e2a0a788e fix issue with rRESPA inner/middle neighbor lists 2017-06-21T15:12:51-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e69ef56f108e4cb0e34ddd97d67ea15ab5fe646c Merge pull request #539 from lammps/neighsize 2017-06-21T15:03:12-06:00 sjplimp sjplimp@sandia.gov insure compute pair/property local will use a copy of granular neighbor list https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7dc380b113d8b8955c0c55db0cf601fe4fa7b31d insure compute pair/property local will use a copy of granular neigh list 2017-06-21T12:44:35-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f47aaa5f3c9b8d20efe6ed70189fa571d44621b8 Merge branch 'master' of https://www.github.com/lammps/lammps 2017-06-21T14:11:12-04:00 Stefan Paquay stefanpaquay@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1a77135ed65b932eadbc646df4e0114ed3c62cfe whitespace cleanup in docs 2017-06-21T09:38:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f45c7e1fb023b6d0d67ae3ac01e02c27a4bdfbbb update fix ti/spring docs to reflect it is part of USER-MISC 2017-06-21T09:36:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0cfe8980d4cae5eda8f316aa7939c5af1cc5f883 dead code removal 2017-06-20T22:07:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2988508cee98a57fcb4ef769a406a5494fd18edf correct indexing bug in pair style lj/long/tip4p/long 2017-06-20T17:53:45-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15c596153aaac11a9412ca3128abe76577ba3f18 remove dead code 2017-06-20T17:38:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e13c94ed4f26c13cf2be74361a80826c8a33e82c fix uninitialized variable bug spotted by coverity scan 2017-06-20T17:25:01-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/812f1a8fabd7c955164be0f89d312d800f829ff1 remove local variables shadowing global ones in BondsOMP() 2017-06-20T17:20:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/218bc92c82d5531f8eef7affb80fc9f861945c05 make pre-processor defines for using libc's qsort() consistent 2017-06-20T17:13:42-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ffa906de6ff63cd9e106ba07333c9b57087da9b5 add C++ format identifiers to .h files 2017-06-20T16:18:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cccf72a21d6a025dd984e214ffe89c03abec8ad4 make certain class member list is initialized to NULL before assigned to a ne... 2017-06-20T16:09:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/87c028ed023700a740550c597b33510a9bfe3537 patch 20Jun17 2017-06-20T12:06:02-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/84b530cca189a4bcb82f97edb6ecd631137b36c7 Merge pull request #537 from lammps/neb 2017-06-20T09:38:32-06:00 sjplimp sjplimp@sandia.gov minor changes to NEB doc pages and examples https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/50c9167913d6b8b21357c18fc3795c023c986101 small formatting correction in fix neb docs 2017-06-20T10:36:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d2610d9e7c0d3144cab951533a9a8c2ca31c60b6 minor changes to NEB doc pages and examples 2017-06-20T08:19:23-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/326a8a1289ef6fdc450bca4813a81783c079eef7 Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts 2017-06-20T07:44:40-06:00 sjplimp sjplimp@sandia.gov Implement workaround for NVCC incompatibilities with OpenMP directives https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b5300724bb8b22da91d3db6efe9375c392164461 Merge pull request #533 from lammps/user-intel 2017-06-20T07:44:17-06:00 sjplimp sjplimp@sandia.gov Updates for USER-INTEL package and NEB command flags/docs updates and issues https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e129f18e6f19c50282a26aac99828e79fb085fca Merge pull request #530 from akohlmey/no_static_sort_in_dump 2017-06-20T07:43:49-06:00 sjplimp sjplimp@sandia.gov Refactor Dump and Irregular classes to remove static class members