lammps:40dcfa44c9a0f545e9e33432bb06e471a5023de7 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/40dcfa44c9a0f545e9e33432bb06e471a5023de7 2018-07-23T08:35:40-06:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/40dcfa44c9a0f545e9e33432bb06e471a5023de7 new checksum for LATTE download 2018-07-23T08:35:40-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c21d2aff9b3b6a17a53e94eff3ecbcf188e3d16 Merge pull request #962 from ndtrung81/body-dem 2018-07-20T14:37:41-06:00 Steve Plimpton sjplimp@sandia.gov Discrete element models for the BODY package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/884e72a4ba7cbb5beaf9d5f0afa3b1d80f4ed229 Merge pull request #1008 from akohlmey/support-platform-select 2018-07-20T14:32:49-06:00 Steve Plimpton sjplimp@sandia.gov OpenCL related fixes and improvements to the GPU package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2732b8b647d070c0b9eee782605f806f58442dac Merge pull request #1007 from rbberger/fix_memleak_in_gpu_package 2018-07-20T14:27:16-06:00 Steve Plimpton sjplimp@sandia.gov Fixes a memory leak when using OpenCL https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de8176b4fc0556d758d7c49bea43f92c5006f234 various minor OpenCL related fixes and improvements to the GPU package 2018-07-20T14:41:54-04:00 Axel Kohlmeyer akohlmey@gmail.com - document previously undocumented OpenCL tune settings - implement OpenCL platform selection through prefixing the device type with the platform id separated by a colon - allow passing custom tune parameters though postfixing the device type with the 13 tuneable parameters separated by commas - remove an extra clear() that would delete device properties structs an cause LAMMPS to output garbage strings https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/36081f9ffdf1746a5b1cf4fa25b762ee468d3e48 Merge pull request #1005 from timattox/USER-DPD_alpha 2018-07-19T09:07:21-06:00 Steve Plimpton sjplimp@sandia.gov USER-DPD: propagate a minor performance bugfix throughout the DPDE code https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2eb8d779e8bc657a8767c4cad7ab72f20f65955f Fixes a memory leak when using OpenCL 2018-07-18T18:54:57-04:00 Richard Berger richard.berger@temple.edu The GPU package uses OpenCL events for measuring time. These have to be released to free up memory. I removed the clReleaseEvent() calls in the clear() method because in some cases they don't exist yet and I couldn't find a way to check for a valid event (clRetainEvent didn't work). This at least fixes the massive leak during simulations. See issue #1006 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7d4de932b6945045779ae4e2a867b4e99f898d19 reinstate reference to fix wall/ees in lammps.book 2018-07-18T13:13:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dfd40c1b70c04ac3d3a8c24c4a2e0e399aa5168b more doc tweaks 2018-07-18T10:48:29-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f9c7fa973b29f17bacc2d5dfd7686f08fd529f8d USER-DPD: propagate a minor performance bugfix throughout the DPDE code 2018-07-18T10:50:22-05:00 Tim Mattox timothy.mattox@engilitycorp.com The fix_shardlow_kokkos.cpp code had already factored out a redundant sqrt() calculation in the innermost loop of ssa_update_dpde(). This changeset propagates an equivilent optimization to: fix_shardlow.cpp pair_dpd_fdt_energy.cpp pair_dpd_fdt_energy_kokkos.cpp The alpha_ij variable was really just an [itype][jtype] lookup parameter, replacing a sqrt() and two multiplies per interacting particle pair by a cached memory read. Even if there isn't much time savings, the code is now consistent across the various versions. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/843b96e8dd579f7c02cac30948b258186664b0a0 more changes to new polygon/hedron docs and command names 2018-07-18T08:49:42-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de69e2455102bbeffbadfa7a3a4192036aa72d6d Added replies to Steve's questions 2018-07-17T11:05:32-05:00 Trung Nguyen ndactrung@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d23788831c8833ed78b1bb603ad417e021af98d2 Updated to the doc pages of body rounded/polygon and rounded/polyhedra and th... 2018-07-17T10:54:05-05:00 Trung Nguyen ndactrung@gmail.com + added examples for special cases with disks and rods for 2d, and spheres and rods for 3d, + corrected the definition of the cutoff distance in pair style command https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa73fab5df878b29a3e121cc1655e73e718e3c05 patch 16Jul18 2018-07-16T18:12:15-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a3b6f38a42897921c0755d3b289b1167e8b5bb0f Merge pull request #1003 from akohlmey/restart_extra_flags 2018-07-16T15:07:43-06:00 Steve Plimpton sjplimp@sandia.gov include support for 'extra/XXX/per/atom' info in restart files https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5abbea360626d02a439daf40309f1b4e13861fff doc file changes/Qs added for body DEM particles 2018-07-16T14:52:18-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/783839e98593bdcb568bf651529b0d1b6f5226db add support for restarting extra/XXX/per/atom settings in binary restarts 2018-07-16T15:21:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cfa6e8717d2dfd9c5ec2c93dfafdd88de2d8dfb1 Updated doc pages for pair body rounded/polygon and rounded/polyhedron with e... 2018-07-16T12:45:23-05:00 Trung Nguyen ndactrung@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27dc7f3205f5da2c7379ef3141df66546c054557 Added a tex file for the equations of pair rounded/polygon and rounded/polyhe... 2018-07-16T11:44:45-05:00 Trung Nguyen ndactrung@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c589029219a24f37c6531a67bb7c08c0045b849a Merge pull request #1002 from rbberger/set_velocity_command 2018-07-16T08:50:15-06:00 Steve Plimpton sjplimp@sandia.gov Allow 'set' command to change atom velocities https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/140767be16e9a371e38633c11e4888d6248fdc78 Merge pull request #1001 from stanmoore1/kk_bugfix 2018-07-16T08:49:30-06:00 Steve Plimpton sjplimp@sandia.gov Fix rare crash in Kokkos ReaxFF on GPUs https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c007ce7a1b7d7f6bbe699075bb5d02f7b03e7f0 Merge pull request #1000 from HaoZeke/fixDocs 2018-07-16T08:49:13-06:00 Steve Plimpton sjplimp@sandia.gov docs: Fix sneaky unicode character https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6f1b6e7abd0fcead5b74c99fcaaf721e1d7f9f8a Merge pull request #999 from junghans/cmake_doc 2018-07-16T08:48:48-06:00 Steve Plimpton sjplimp@sandia.gov cmake/README.md: fix GPU_ARCH options https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5fc4aaef06b7441694720407c01f96bc3ad804a4 Merge pull request #940 from Pakketeretet2/port-enforce2d-kokkos 2018-07-16T08:48:21-06:00 Steve Plimpton sjplimp@sandia.gov Port enforce2d kokkos https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f7d551eb5400580899cde3d2dfa9c325729bbcbc Added a figure illustrating pair body rounded/polygon and rounded/polyhedron 2018-07-15T08:27:55-05:00 Trung Nguyen ndactrung@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/aa3d3213c914144d0873c572363522f108ce1cb6 Update set command documentation 2018-07-13T23:06:42-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d00eaef070f6d8500831f5893ec2de6dfa5041b9 Allow 'set' command to change atom velocities 2018-07-13T23:05:44-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8447d8dd9199555d136f6dd92d389f07cc03d320 Updated doc pages for pair body rounded/polygon and rounded/polyhedra 2018-07-13T14:34:50-05:00 Trung Nguyen ndactrung@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d4f8940ff2367f81b0ae806ec3cd057cc69c6614 Update command doc page for Kokkos enforce2d 2018-07-13T07:40:06-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/16381a52b14aeeb47cc6eb0e2897019bc9c4a4df Fix crash in ReaxFF on GPUs 2018-07-12T20:22:38-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/85511a4db8297dbc43c0d3eb6b69c47d48767a4c docs: Fix sneaky unicode character 2018-07-13T00:44:04+05:30 HaoZeke rohit.goswami@aol.com Fixes the `pdf` target of the `Makefile`. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/21f749243a9e93da42a77a522af5801740c7daef Required newton on for pair styles body rounded/polygon and rounded/polyhedron 2018-07-12T10:21:06-05:00 Trung Nguyen ndactrung@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4ac47ba0372385431cadf37d68b890dbcdc1bf6e cmake/README.md: fix GPU_ARCH options 2018-07-12T07:27:11-06:00 Christoph Junghans junghans@votca.org https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6dfb74f23ee84feb5e804f3993487f15531f1d81 Merge pull request #997 from lammps/balance-bug-fix 2018-07-11T16:13:22-06:00 Steve Plimpton sjplimp@sandia.gov 2 small bug fixes to load balancing https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b31f0245d0abeea2cc851a07bf11e280abe65730 2 small bug fixes to load balancing 2018-07-11T15:55:16-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f2883318748b18e6620bf214d57b58c3f636494a Merge pull request #993 from lammps/doc-plus-makefile 2018-07-11T12:53:31-06:00 Steve Plimpton sjplimp@sandia.gov better rRESPA doc page, also a new Makefile.theta https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/71f699123374944f5620b2fb2b1b18104e7b7346 Small tweaks to fix_enforce2d_kokkos 2018-07-11T12:39:04-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5d133214258d317ec80b8599eb24e007823732bf Standardize suffix paragraph in fix_enforce2d.txt 2018-07-11T12:15:50-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/acdc240cdd3e056c3d105b27582387351bc76aca better rRESPA doc page, also a new Makefile.theta 2018-07-11T08:42:28-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/69baaaec165d0d8a1fec4da8193c10eed76bb953 Merge pull request #991 from akohlmey/collected-small-updates 2018-07-11T07:50:31-06:00 Steve Plimpton sjplimp@sandia.gov Collected small updates for the next patch release