lammps:aad8cd10ffa28f6681f7e5b7351ea6ed695a8ab9 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/aad8cd10ffa28f6681f7e5b7351ea6ed695a8ab9 2017-09-18T18:08:57-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/aad8cd10ffa28f6681f7e5b7351ea6ed695a8ab9 allow fix viscous to be used with dynamic groups 2017-09-18T18:08:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1ac90815f3426d0b19775e497ca84bf3bfa80a4e fix external only needs to collect virial in case it is requested 2017-09-17T23:59:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5f1842829e4847360400521984a301ae5455ec13 activate virial contribution in `fix lb/rigid/pc/sphere` by default and... 2017-09-17T21:10:41-04:00 Axel Kohlmeyer akohlmey@gmail.com activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect virial computation with evflag https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/66130f555700d9bf1ae3d16e574da7cbffdbf090 whether virial contributions from fixes are included depend on thermo_virial,... 2017-09-17T20:50:22-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/388eab5eebe5a9bc8db5bdb00b1fe173fdb475b8 correctly initialize `thermo_virial` in fix poems and protect access to... 2017-09-17T20:49:41-04:00 Axel Kohlmeyer akohlmey@gmail.com correctly initialize `thermo_virial` in fix poems and protect access to vflag_XXX by checking for evflag !=0 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a500048c9c4ac176bc604259ef2ce1841bc0c3b5 remove bogus version of temper/npt command 2017-09-17T19:25:22-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b4ecad7fbf5b4b2649d538933c3e32e2d5a1cdaa remove another couple of purge items from long ago 2017-09-17T19:22:43-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b5894e2190ca52c62c5ea9796d07b2537144409c automatically call 'make purge' before calling 'make package-update' or 'make... 2017-09-17T19:19:45-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6f1935ea4058764339808fea7894bd6d91aa17fc correct embarrassing typo 2017-09-15T21:58:47-04:00 Axel Kohlmeyer akohlmey@gmail.com this always happens after too much exposure to fortran codes. :-( https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d101fe3e79fd7457c7b140208505ff496652acb3 Merge pull request #649 from akohlmey/fix-virial-aidan 2017-09-15T15:25:09-06:00 Steve Plimpton sjplimp@sandia.gov Add support for selected fixes to optionally contribute to the virial https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27f99534ecc4126a7a61159abf72afcb9f0935b1 Merge pull request #654 from giacomofiorin/colvars-small-fix 2017-09-15T15:22:09-06:00 Steve Plimpton sjplimp@sandia.gov Fix small typo to calculation of accumulated work in Colvars https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5f6937daddcb9ede78ee75cfed751ad98172e2f5 Merge pull request #653 from jdevemy/master 2017-09-15T15:21:53-06:00 Steve Plimpton sjplimp@sandia.gov Bugfix for the limit keyword https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3b39694f2386da112b16cae4dc03d48a160f0fd1 Merge pull request #628 from lammps/cmake_improvements 2017-09-15T15:19:46-06:00 Steve Plimpton sjplimp@sandia.gov CMake improvements https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99e5dc7104610d1f4d6c072d6df87b97c9646c17 add support for fix_modify virial yes to fix smd 2017-09-15T01:21:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ccb67d8dc51150155551ccc6254122283552c68d correct cut-n-paste errors in the documentation of fix_modify virial 2017-09-15T01:20:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2cd7cbd964152d0afcdd18a1d898ca0a6633886f correct cut-n-paste error, add docs 2017-09-15T00:54:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8776b8103337cb30f5e7e509697fe85fb7077a69 add virial support to fix addforce 2017-09-15T00:46:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f1fce64ff9df81c91d4db98d94d75904b04a0908 Fix small typo to calculation of accumulated work in Colvars 2017-09-14T12:58:00-04:00 Giacomo Fiorin giacomo.fiorin@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/da7776f818b85073b9fd8214882e687b263519f8 Bugfix for the limit keyword 2017-09-14T11:00:55+02:00 Julien Devemy julien.devemy@uca.fr https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f971cd6e4510e5bdc6b5a67ed65914df7895be06 Merge pull request #647 from rbberger/gpu_opencl_2 2017-09-12T10:56:13-06:00 Steve Plimpton sjplimp@sandia.gov Use OpenCL 2.x API in GPU package when supported https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0cb3a3821ffb76bee8528c211db9060d65bbec6e Merge pull request #644 from akohlmey/collected-small-fixes 2017-09-12T10:31:51-06:00 Steve Plimpton sjplimp@sandia.gov Collected small fixes for next patch https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e927794696f85b7d9b8bfd9b73c0b07bc632260a Merge pull request #643 from andeplane/gpu_opencl_compile_fix 2017-09-12T10:31:22-06:00 Steve Plimpton sjplimp@sandia.gov Fixed OpenCL compilation issues with __global keywords https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e196a2b9e54ad207a72b15e501e6fa1f9b4893f1 import changes to various fixes by aidan to include virial contributions 2017-09-11T22:24:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cb19ef547e0d0cb2e62cfe439fb14c92f87a4d4c update src/.gitignore 2017-09-11T22:00:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/95d849285345b82342499f38260da1f338e377f4 the original fix qeq went away over 7 years ago, we don't need to purge it 2017-09-11T21:59:22-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b3547a9eca79b73c352bf3f7a8a3838908f87535 add infrastructure for enabling fixes to contribute to the virial by aidan 2017-09-11T11:09:59-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/84b84c10db1b69ac28dad41f2cee0848b7abb2fb Use OpenCL 2.x API in GPU package when supported 2017-09-09T19:53:56-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0be7f4675083ef9e00970f850d26c5c097c89e2c cmake: added USER-MESO 2017-09-09T08:25:57-06:00 Christoph Junghans junghans@votca.org https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4738fedca32fd3e853cf82388cfb926b1643a76b Merge remote-tracking branch 'origin/master' into cmake_improvements 2017-09-09T08:22:30-06:00 Christoph Junghans junghans@votca.org https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1601433ca1e5256bc793312a88fe4ef2e7971649 cmake: fix lib suffix 2017-09-09T07:05:51-06:00 Christoph Junghans junghans@votca.org https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3fdb6f10fac8cae64be7febfa22ae41a001ac2b0 cmake: OpenCL is always found if required 2017-09-09T06:51:24-06:00 Christoph Junghans junghans@votca.org https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ff18cff46bfe53daf7f8e8353301ac50b9f2c77f Merge branch 'cmake_pkg_libs' into cmake_improvements 2017-09-08T23:34:59-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8a06a7bc6bfec056477653d9e5dc2c09668e0512 Add OpenCL support to CMake build 2017-09-08T22:20:47-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de8297ea194b877a97e1c6d104c13f0a7372e676 recover ability to compile USER-INTEL without OpenMP enabled 2017-09-06T12:02:14-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fe557cb882e2b00a50a94c0c89b2554b1fe43e30 fix typo in commands table 2017-09-06T11:35:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c80203cb011542359190b13f069ed88574373e11 Merge pull request #641 from lammps/doc-tweak 2017-09-06T08:52:51-06:00 Steve Plimpton sjplimp@sandia.gov small update to docs for new commands https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4161868bcf69d3ab367cc137eaf1cae4913a5287 Merge pull request #640 from ohenrich/user-cgdna 2017-09-06T08:52:05-06:00 Steve Plimpton sjplimp@sandia.gov USER-CGDNA - sequence-dependent stacking and h-bonding strength https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9ca39c89a6a3eefbeb1b56f50be5e2c28b67c3f8 Merge pull request #639 from rbberger/python_interface_improvements 2017-09-06T08:51:27-06:00 Steve Plimpton sjplimp@sandia.gov Python interface improvements https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99791ce01c09e0bf0cac7bfd35fb82b3204989f4 Merge pull request #632 from timattox/USER-DPD_kokkos_merge 2017-09-06T08:50:43-06:00 Steve Plimpton sjplimp@sandia.gov Add Kokkos version of the USER-DPD package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0248a7b98e9eac8ef560b70141da7a50cf5f779a remove duplicate listing of deleted USER-DPD files from Purge.list 2017-09-06T09:24:05-05:00 Tim Mattox timothy.mattox@engilitycorp.com