lammps:7a4a56985986728dfbf736316b4973e1c613dc92 commits - 南方科技大学https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/7a4a56985986728dfbf736316b4973e1c613dc922017-06-22T07:54:12-06:00https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7a4a56985986728dfbf736316b4973e1c613dc92Merge pull request #540 from lammps/neighrespa2017-06-22T07:54:12-06:00sjplimpsjplimp@sandia.gov
fix issue with rRESPA inner/middle neighbor listshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4fc3f4f7e563c183c6bc4cc65d9fc12caa71a6edMerge pull request #538 from akohlmey/collected-small-changes2017-06-22T07:52:21-06:00sjplimpsjplimp@sandia.gov
Collected small changes and bugfixeshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b0ddabbcde943175f6e742741a664e6e85ed9f9fupdate examples for fix filter/corotate to comply with new CHARMM restrictions2017-06-22T00:19:21-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de3157f720b3a5c2b5632dba138bbec7d099e2fadocument new restrictions to CHARMM compatible dihedral styles2017-06-21T19:31:40-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0c6a7517511b348131cb803dfd6bcbd7d927c85amay check for 1-4 scaling factors in CHARMM dihedral styles only when...2017-06-21T19:29:31-04:00Axel Kohlmeyerakohlmey@gmail.commay 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/612b44a8951e8d90c79422e853e0e57504941affenforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw2017-06-21T19:15:52-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/684b7334a56cf65abe98d886af617c193c210b16enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair2017-06-21T19:08:02-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1fc2eb1e3e4bea2f857f334b485c797e2a0a788efix issue with rRESPA inner/middle neighbor lists2017-06-21T15:12:51-06:00Steve Plimptonsjplimp@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e69ef56f108e4cb0e34ddd97d67ea15ab5fe646cMerge pull request #539 from lammps/neighsize2017-06-21T15:03:12-06:00sjplimpsjplimp@sandia.gov
insure compute pair/property local will use a copy of granular neighbor listhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7dc380b113d8b8955c0c55db0cf601fe4fa7b31dinsure compute pair/property local will use a copy of granular neigh list2017-06-21T12:44:35-06:00Steve Plimptonsjplimp@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1a77135ed65b932eadbc646df4e0114ed3c62cfewhitespace cleanup in docs2017-06-21T09:38:10-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f45c7e1fb023b6d0d67ae3ac01e02c27a4bdfbbbupdate fix ti/spring docs to reflect it is part of USER-MISC2017-06-21T09:36:30-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0cfe8980d4cae5eda8f316aa7939c5af1cc5f883dead code removal2017-06-20T22:07:40-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2988508cee98a57fcb4ef769a406a5494fd18edfcorrect indexing bug in pair style lj/long/tip4p/long2017-06-20T17:53:45-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15c596153aaac11a9412ca3128abe76577ba3f18remove dead code2017-06-20T17:38:28-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e13c94ed4f26c13cf2be74361a80826c8a33e82cfix uninitialized variable bug spotted by coverity scan2017-06-20T17:25:01-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/812f1a8fabd7c955164be0f89d312d800f829ff1remove local variables shadowing global ones in BondsOMP()2017-06-20T17:20:57-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/218bc92c82d5531f8eef7affb80fc9f861945c05make pre-processor defines for using libc's qsort() consistent2017-06-20T17:13:42-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ffa906de6ff63cd9e106ba07333c9b57087da9b5add C++ format identifiers to .h files2017-06-20T16:18:34-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cccf72a21d6a025dd984e214ffe89c03abec8ad4make certain class member list is initialized to NULL before assigned to a ne...2017-06-20T16:09:11-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/87c028ed023700a740550c597b33510a9bfe3537patch 20Jun172017-06-20T12:06:02-06:00Steve Plimptonsjplimp@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/84b530cca189a4bcb82f97edb6ecd631137b36c7Merge pull request #537 from lammps/neb2017-06-20T09:38:32-06:00sjplimpsjplimp@sandia.gov
minor changes to NEB doc pages and exampleshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/50c9167913d6b8b21357c18fc3795c023c986101small formatting correction in fix neb docs2017-06-20T10:36:30-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d2610d9e7c0d3144cab951533a9a8c2ca31c60b6minor changes to NEB doc pages and examples2017-06-20T08:19:23-06:00Steve Plimptonsjplimp@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/326a8a1289ef6fdc450bca4813a81783c079eef7Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts2017-06-20T07:44:40-06:00sjplimpsjplimp@sandia.gov
Implement workaround for NVCC incompatibilities with OpenMP directiveshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b5300724bb8b22da91d3db6efe9375c392164461Merge pull request #533 from lammps/user-intel2017-06-20T07:44:17-06:00sjplimpsjplimp@sandia.gov
Updates for USER-INTEL package and NEB command flags/docs updates and issueshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e129f18e6f19c50282a26aac99828e79fb085fcaMerge pull request #530 from akohlmey/no_static_sort_in_dump2017-06-20T07:43:49-06:00sjplimpsjplimp@sandia.gov
Refactor Dump and Irregular classes to remove static class membershttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8c54fcd1b6c93d92f73167513f6f87c7d04e6643cleanup from aidan for fix reax/c/species and its KOKKOS version2017-06-19T17:31:54-04:00Axel Kohlmeyerakohlmey@gmail.com
this version eliminates the need for the PBCconnected list and avoids having to access the spec_atom array for ghost atomshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f5047ac3c7f9b13fcb01a0676e0722f97acf7eb1augment fix shardlow check for ordering fixes to be KOKKOS compatible2017-06-19T17:23:23-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/164cedf3539cc1e199e777d993b38590b05d5d01protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to...2017-06-19T15:31:20-04:00Axel Kohlmeyerakohlmey@gmail.comprotect all OpenMP pragmas with ifdefs and add special conditions for nvcc to ignore unsupported directives
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3c329d170791699f01f500213c48b57cb7cff38dmassive whitespace cleanup in USER-INTEL2017-06-19T13:23:01-04:00Axel Kohlmeyerakohlmey@gmail.com
removed are:
- DOS/Windows text format carriage return characters (^M)
- tabs replaced with spaces (tabs are evil!!)
- trailing whitespacehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b687d16177fe565dde1890a6076eab1becce0c0ainsert C++ file format indicator comments2017-06-19T13:03:23-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9d3e34e4922c6b2e137ec4f184475d2935d91359add missing reference for lj/smooth/linear2017-06-19T11:23:30-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8988b692a3923548cd2b5f745548c59a96235803modified the documentation, first and last freeend can have different spring ...2017-06-19T16:30:42+02:00Emile Marasmaras@linux.susehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c97415aefab7cdb6f83a7aa7a57d5386ecc0e6a7corrected the initial free end2017-06-19T14:57:39+02:00Emile Marasmaras@linux.susehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9b8de3ba2960be86268d1726867003db598483fcremove ifdefs for selecting between plain and hybrid merge sort. use hybrid o...2017-06-17T09:30:41-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cd88b31450c3366c126135638e77f0b68e6e1b93same PR, also has cosmetic changes to new fix neb options2017-06-16T17:02:05-06:00Steve Plimptonsjplimp@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9b9f6d6fe2f4559c7123a017171b2698bd3837d5USER-INTEL upgrade from M Brown2017-06-16T16:56:28-06:00Steve Plimptonsjplimp@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c1b0b1b3f9d7e21ee991aaf554edce6a328cc21erestore old qsort() based code and add preprocessor directives to switch2017-06-16T18:17:48-04:00Axel Kohlmeyerakohlmey@gmail.com
-DLMP_USE_LIBC_QSORT will use qsort() from libc to sort (requires static/global variables).
-DLMP_USE_MERGE_SORT will use a plain merge sort. slightly slower for expensive comparisons.
-DLMP_USE_HYBRID_SORT will use hybrid merge sort. faster than merge sort (no static/global variables)https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bc0241576fa1e8b7ca3cd0f2b8b139d3a179c877Merge pull request #532 from akohlmey/restore-heuristics-in-fix-shardlow2017-06-16T09:46:58-06:00sjplimpsjplimp@sandia.gov
recover running USER-DPD with USER-OMP and suffixes