lammps:0b25d2feeff5a2f091a34a18bfa625ec977d31ec commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/0b25d2feeff5a2f091a34a18bfa625ec977d31ec 2019-06-11T20:20:19-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0b25d2feeff5a2f091a34a18bfa625ec977d31ec Merge pull request #1504 from akohlmey/collected-small-fixes 2019-06-11T20:20:19-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small bugfixes and changes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c1491eebf5bb6002ee335eb6bd9938951a9cfff Merge pull request #1506 from sniblett402/patch-1 2019-06-11T19:10:41-04:00 Axel Kohlmeyer akohlmey@gmail.com Bugfix for bond_style table with MPI https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/400751f30f71b181e7ca1e38f4a3424459965911 remove redundant call to broadcast r0 2019-06-11T19:09:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4fbf96a353a10f97798b607fb3aae8297a7e1626 Bugfix for bond_style table with MPI 2019-06-11T13:48:01-07:00 sniblett402 sniblett402@users.noreply.github.com Summary Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table). Author(s) Sam Niblett, LBNL Licensing By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1). Backward Compatibility No impact Implementation Notes The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1dc8bb163d7577fef4cf7f65b815b6014fd30a1b Merge pull request #1485 from Adrian-Diaz/memcpy2memmove 2019-06-11T14:07:46-04:00 Axel Kohlmeyer akohlmey@gmail.com replace some calls to `memcpy()` with calls to `memmove()` https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bb0240d8eb580d3f62abafea724e21d6e430388c Merge pull request #1501 from uihsnv/vim_files 2019-06-11T14:06:58-04:00 Axel Kohlmeyer akohlmey@gmail.com Simplify and update vim syntax highlighting files https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fd592d510fd118503ffe9f5b4ec2438a393eccd8 Merge branch 'collected-small-fixes' of github.com:akohlmey/lammps into colle... 2019-06-11T14:03:27-04:00 Axel Kohlmeyer akohlmey@gmail.com # Conflicts: # cmake/CMakeLists.txt https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dbafb92dd5202571be499acbe306f50cb18ff8e2 cmake minor cleanup and removal of redundant code and empty lines 2019-06-11T14:02:41-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/83060f0902edd791517c577edc15392245bc2be1 Merge branch 'master' into collected-small-fixes 2019-06-11T13:35:42-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fd55d7d367a2063d67d082c250232d5d468fe78e update list of known LAMMPS keywords 2019-06-11T11:15:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3d5db63381117c65cb581920a11654a1682c4365 minor cleanup 2019-06-11T10:36:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/42b0cb5e3e15ecb769f9ae26df1dd810c16191f8 Merge pull request #1502 from rbberger/cmake_cleanup 2019-06-11T10:19:07-04:00 Axel Kohlmeyer akohlmey@gmail.com Refactor CMake configuration https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4cee333c07acecc6ac25aaa30fd06bedb85522c5 need to use C++ compiler when checking for includes 2019-06-11T07:12:39-04:00 Axel Kohlmeyer akohlmey@gmail.com this is the same bugfix as in PR #1504 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7f4c611e2148387acedb58b2f7767cf54c936b14 must use C++ compiler to check for include files 2019-06-11T06:51:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fe295727370d3e7a1667c4eb067aa280c9db342c Merge pull request #1496 from akkamesh/enh-ext-reaxc 2019-06-10T21:37:12-04:00 Axel Kohlmeyer akohlmey@gmail.com reaxc/qeq optimization - using kokkos hierarchical parallelism https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9421466f571b239530c50321c168b0fe0ca9d8c6 Merge branch 'master' into enh-ext-reaxc 2019-06-10T20:14:40-04:00 Axel Kohlmeyer akohlmey@gmail.com Resolved Merge Conflict in src/KOKKOS/kokkos.cpp https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8d985e53f4cad9776ae71732124c73b1dcde6f62 Merge pull request #1494 from mkanski/extep_hybrid 2019-06-10T20:04:24-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix for extep when NULL or only some elements from potential file are used. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e72ac92a7fd400d777be7712dd84e9d042d7c5c9 Merge pull request #1422 from stanmoore1/team_opt 2019-06-10T20:03:53-04:00 Axel Kohlmeyer akohlmey@gmail.com Optimize KOKKOS package for small systems https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e2f3a80583494420eda14e4ce178f5b71695e60 avoid a case of mixing malloc()/free() with new/delete 2019-06-10T18:22:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/72b295d7f48538f310b658b63497904a0659a082 add support for internal style variables to info command 2019-06-10T18:21:17-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa764721355611257119b59f505ff00708b8c0a9 Add Kamesh as contributing author to fix_qeq_reax_kokkos 2019-06-10T15:48:53-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b368b11d604ead99fa3ab9a129402a8d7381470f Move ShowHelp test into Testing.cmake 2019-06-09T22:31:56-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/591e6836fd6b6fba87b1c6255a155ebe4a92c442 Move CMake configuration for USER-H5MD into its own file 2019-06-09T22:24:59-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4ac100fe6958802e4e5fdb9c6badc435a37d682f Define additional LAMMPS_*_DIRS to remove relative paths later 2019-06-09T22:05:53-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4ecd81f81bc2297469f62b318fe1c5c087ce53a9 Move CMake configuration of PYTHON package into its own file 2019-06-09T21:48:05-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/203c6d122b413758efd07854814b4fce7fd74def Move KSPACE CMake configuration into its own file 2019-06-09T21:37:34-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e788d326781bec8e6fac44596a4fce87c3c9f11e Move autogen check into utility function 2019-06-09T04:02:08-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ae59ffe83eb253eb62e669873d2d8f05ea56fda6 Move more CMake configurations to own files 2019-06-09T03:54:52-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99a8d3c2edba936455069189f53e22bf7ea957bb Create CMake files for several packages 2019-06-09T03:35:25-04:00 Richard Berger richard.berger@temple.edu This remove the CMake configuration of several larger packages and places it into their own files in the Modules/Packages folder. - COMPRESS - KIM - LATTE - MESSAGE - MSCG - USER-MOLFILE - USER-NETCDF - USER-PLUMED - USER-QMMM - USER-QUIP - USER-SCAFACOS - USER-SMD - USER-VTK https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ca1445788ef2cb559f65173267f64475f85b3cdd Move CMake configuration of VORONOI package into its own file 2019-06-09T03:23:23-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0908bd7aaf1a5e8142affdc40a6735352f8a3bf9 Move code coverage and testing into their own files 2019-06-09T03:18:20-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/239dfe163ccbaa8bb7c46a05b86d5e86de4d0e50 Simplify vim-files 2019-06-08T17:11:20+05:30 Vishnu V. Krishnan vishnugb@gmail.com Resolves #1500 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/31dc5dbb51ed84610fd38a6e7a3c4a7441eba39c Fix variable type 2019-06-07T17:00:43-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9e3dc26599471ce9eae4a92a8207d1db540f1dd0 Fix name in pair_exp6_rx_kokkos 2019-06-07T16:41:41-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8da75c2040871f466f1d8499b7eb385e731e97b9 Merge branch 'master' of github.com:lammps/lammps into enh-ext-reaxc 2019-06-07T16:33:44-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/85999fc4a7a8060b974e93b54486e60110ad2baa Restore original compute_h in fix_qeq_reax_kokkos 2019-06-07T16:31:31-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/73fa8d405577ed9ad3d88f5951015d1ed62864ea Rename Kokkos variables 2019-06-07T16:30:02-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bd237a05b815721f21516441aaed229cef4c4c37 Tweak scalar view allocation 2019-06-07T15:46:04-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4941f11ad4ab09748522ef6cba9d10c13600b976 Remove unused tag 2019-06-07T15:37:49-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/afab5ef30307afc264f390473b62b9b5b4669943 Move CMake part on coverage into its own file 2019-06-07T12:24:35-04:00 Richard Berger richard.berger@temple.edu