lammps:f6faad335cf5e4be18a410944c0de0d0ec71b3cb commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/f6faad335cf5e4be18a410944c0de0d0ec71b3cb 2017-06-30T11:37:18-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f6faad335cf5e4be18a410944c0de0d0ec71b3cb update documentation for nb3/harmonic pair style according to e-mail to lammp... 2017-06-30T11:37:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d0470799ac8b491b6e88179cd03554f875698b76 consistently check for all per-atom-type masses being set only when per-atom ... 2017-06-28T06:26:21-04:00 Axel Kohlmeyer akohlmey@gmail.com rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f7077d96726ee68d3b3ff0fa37412ff6bde54365 Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collecte... 2017-06-26T11:27:31-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f89a7266bfefc08490179aa05ac5cd0e8c4b860b make USER-INTEL compilable again with gcc and without OpenMP active 2017-06-25T23:57:42-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c2c6dc14588a8aafe95fde74bbc0ae8c3db0d043 remove spurious comment line 2017-06-23T16:24:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/18983c307e96b0c0c8c07f954c999244156651bb fix qeq/reax/omp bugfix from metin 2017-06-23T16:24:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/05fbf93455189f5eaac373cf52b32a7feb56f7d2 skip deleting internal data before setup has been run 2017-06-23T10:37:00-04:00 Axel Kohlmeyer akohlmey@gmail.com 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/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 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8c54fcd1b6c93d92f73167513f6f87c7d04e6643 cleanup from aidan for fix reax/c/species and its KOKKOS version 2017-06-19T17:31:54-04:00 Axel Kohlmeyer akohlmey@gmail.com this version eliminates the need for the PBCconnected list and avoids having to access the spec_atom array for ghost atoms https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f5047ac3c7f9b13fcb01a0676e0722f97acf7eb1 augment fix shardlow check for ordering fixes to be KOKKOS compatible 2017-06-19T17:23:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/164cedf3539cc1e199e777d993b38590b05d5d01 protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to... 2017-06-19T15:31:20-04:00 Axel Kohlmeyer akohlmey@gmail.com protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to ignore unsupported directives https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3c329d170791699f01f500213c48b57cb7cff38d massive whitespace cleanup in USER-INTEL 2017-06-19T13:23:01-04:00 Axel Kohlmeyer akohlmey@gmail.com removed are: - DOS/Windows text format carriage return characters (^M) - tabs replaced with spaces (tabs are evil!!) - trailing whitespace https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b687d16177fe565dde1890a6076eab1becce0c0a insert C++ file format indicator comments 2017-06-19T13:03:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9d3e34e4922c6b2e137ec4f184475d2935d91359 add missing reference for lj/smooth/linear 2017-06-19T11:23:30-04:00 Axel Kohlmeyer akohlmey@gmail.com