lammps:de8176b4fc0556d758d7c49bea43f92c5006f234 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/de8176b4fc0556d758d7c49bea43f92c5006f234 2018-07-20T14:41:54-04:00 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/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/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/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/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/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/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/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 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1f1447c3ac3f919d6c4c34d03e2a0df99b39fdad need to update exclusions with the new atom IDs in case of molecular systems 2018-07-11T07:22:47-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1ed25d195be0d32caa75f99172dcda48afab95ed convert c-style includes for c-library calls to c++-style 2018-07-10T09:48:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/792b182cb041dce9c72a7c46ccb473c0c0165a72 whitespace cleanup 2018-07-10T09:46:08-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ade9b7bfc39ede248fc1d81b7ab93a7019e10daf Commit2 JT 070918 2018-07-10T09:44:14-04:00 julient31 julien.tranchida1@gmail.com - modified the citeme reference (replaced by the JCP one) - same modification in doc and src/SPIN https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9d5dc561ca45967c445f472bca92e253bca3d33d Commit1 JT 070918 2018-07-10T09:44:14-04:00 julient31 julien.tranchida1@gmail.com - created README in examples/SPIN - modified doc/src/set.txt to define 'spin' and 'spin/random' keywords https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/199c96f985bae537e7b43dc49b7a41570cf8b905 update and clarify the choice of atom ids for angle style dipole (which is no... 2018-07-10T09:22:41-04:00 Axel Kohlmeyer akohlmey@gmail.com update and clarify the choice of atom ids for angle style dipole (which is not really an angle potential) https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ad4f61a5ce6abdf69c5cff22dec3d563ead95c35 update fatbin makefile for libgpu.a to latest additions 2018-07-10T09:07:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0c1dcfb617e9b0f4aeb3a38919d14b20ab09b357 Favor copymode instead of cleanup_copy 2018-07-06T17:06:37-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/db75232957d5964f07df7dc6d1f774ca089fc3b8 Removed debug print and comment. 2018-07-06T11:31:48-04:00 Stefan Paquay stefanpaquay@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/24405217d04153ba8eaf9d204d595e0a428cb6f7 Updated Install.sh in KOKKOS. 2018-07-05T11:20:27-04:00 Stefan Paquay stefanpaquay@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a52ddf8759f0863cc179d860ca791dd4e8599d99 patch 29Jun18 2018-06-30T08:03:24-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0f71ed1fec45b2d5143ea8fd8bb81bc81d82e6f2 Merge pull request #983 from akohlmey/python-module-typo 2018-06-29T17:23:45-06:00 Steve Plimpton sjplimp@sandia.gov fix typo in python module https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/43ffee980d314d33f20dbf13cec45bfb639a6e96 fix typo in python module 2018-06-29T19:07:14-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/560b34aad06d6ae9bee2414419b48b487cafe326 Merge pull request #982 from lammps/doc-tweak-again 2018-06-29T16:35:46-06:00 Steve Plimpton sjplimp@sandia.gov couple more doc tweaks - sigh https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ea35235ca023e7eac69a4c273c9c0dffc59b4e14 couple more doc tweaks - sigh 2018-06-29T16:12:25-06:00 Steven J. Plimpton sjplimp@singsing.sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/474b59a1f37ec950e27cf7f52ef7a2f287f02574 Merge pull request #981 from lammps/latte-tweak 2018-06-29T16:03:45-06:00 Steve Plimpton sjplimp@sandia.gov fix glitch in ABIVERSION in fix latte