lammps:78d57142479994c4a85130d44fac0587e5398943 commits - 南方科技大学https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/78d57142479994c4a85130d44fac0587e53989432020-08-18T14:33:02-04:00https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/78d57142479994c4a85130d44fac0587e5398943silence signed vs. unsigned integer warnings2020-08-18T14:33:02-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a537ffabf9873afd4dc630b718a556a65cacabddcorrect illegal and uninitialized data access issue2020-08-18T14:19:57-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2fea8f888a7c6312f945d24d74690b80812c2561Merge branch 'master' into collected-small-changes2020-08-18T14:15:06-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d63f3d87eb748c0c65dc51a934b0eeb419899e34Merge pull request #2292 from akohlmey/warning-no-mixing-data-file2020-08-18T13:45:44-04:00Axel Kohlmeyerakohlmey@gmail.com
Print warning when writing PairCoeff section in data file may not sufficiently reproduce all pair coefficientshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0d38a1418edc6f715305ec403c88bd26e343b27bMerge branch 'master' into warning-no-mixing-data-file2020-08-18T12:24:01-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dae2cb2668fd80591fecc275e6c83110c2715b64Merge pull request #2286 from weinbe2/fea-snap-ui-optim2020-08-18T11:55:46-04:00Axel Kohlmeyerakohlmey@gmail.com
Kokkos SNAP optimizations – Pre-computing Cayley-Klein parameters, symmetrized data layouts for host and device backends, reducing number of atomicshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6dfe2f3351c15c463af9abc44494b1d42c56160eMinor code cleanup2020-08-18T09:21:28-06:00Stan Moorestamoor@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa0aa7f8d22eea6e11a8ecf929a1407683441ef7Merge pull request #2291 from ThFriedrich/master2020-08-17T12:11:38-04:00Axel Kohlmeyerakohlmey@gmail.com
fix typos and indentationshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/23be41a1d3ff328305a83bc9d5b6e84685f2162dfix typos and indentations2020-08-16T04:43:07+02:00Thomas Friedrichthomas.friedrich87@outlook.dehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3aee1b75b1a0c70f965b2ddcb4e0f86c297669f8update README2020-08-14T11:21:51-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0d2a280397ab728f3c7502bb4b6ca5f3649212c7silence compiler warnings2020-08-13T15:46:00-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6d725c9b1cb03d1ba3b9caee8d8aefdf1afb4ebeMerge pull request #2287 from akohlmey/lattice-region-tester2020-08-13T11:47:08-04:00Axel Kohlmeyerakohlmey@gmail.com
Add unittest tool for lattice and region (/w create_box/create_atoms)https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c2747739a3fd2df72eab5b438c59dfb403458f6Merge pull request #2284 from akohlmey/fix-tester2020-08-13T10:23:29-04:00Axel Kohlmeyerakohlmey@gmail.com
Add unit test tool for fixes that do time integration, thermostatting, force manipulations and similarhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ba793f2e56b42b89b6a3afe34a55a665cdd99896add region tests and a few more death tests for lattice commands2020-08-12T22:16:50-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6eb6ab308b327bef942dd115ed593de62de9891bmore tests for lattice command failures2020-08-12T22:16:50-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f8c7c1316833c1c8b669218b7599941dfa352972complete lattice testers and start with regions+lattice+create_atoms2020-08-12T22:16:50-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/33118491a923657a620439c53a0e4bd54c04521aupdate custom lattice example for better syntax highlighting and remove unuse...2020-08-12T22:16:50-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1cd2dfee3f7e41e38258642d17b26cdc999d4a6aadd more lattices2020-08-12T22:16:50-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c5774c8a4caa567cf880b44a55fa0f86b94eb5aadd check for compatible lattice command when calling create_atoms2020-08-12T22:16:49-04:00Axel Kohlmeyerakohlmey@gmail.com
without this check it is possibly to use the dimension keyword after
using lattice and then create atoms with an unsuitable lattice settinghttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7e558e4628971dbfeae6319d1bba131bf464c619add tester tool for lattice and region commands2020-08-12T22:16:49-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e2cedebd294fce431f54c42c9e3c3a5f570dd71bmore enumerator to class definition in header, so it can be accessed by tester2020-08-12T22:16:49-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a5d27763e5e764f0248e6d76c02e5e31761054abAdded support for symmetrized memory layouts for ui/duidrj for the CPU- and...2020-08-12T16:15:06-04:00Evan Weinbergeweinberg@nvidia.comAdded support for symmetrized memory layouts for ui/duidrj for the CPU- and GPU-path SNAP Kokkos implementation, various perf optimizations for ComputeUi/ComputeFusedDeidrj
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/adf8d638e8ac8486956cf90efafcfbb76baba016add missing word2020-08-11T21:23:47-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5050538d59a8ef26975607c307922004a71fcb64add tests for addforce and aveforce fixes2020-08-11T21:00:16-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99604a61557ef3a1c00dc7a958085896671ecb65Merge branch 'collected-small-fixes' into fix-tester2020-08-11T20:26:46-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/68d94f9b59f77395e49b0920b26c0bd9afd242aafix memory leaks in pair style meam/spline2020-08-11T20:25:35-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dff8a50a46bc9e7669b0246f7437a52eaf8aa1c0fix memory leak in pair style edip2020-08-11T20:14:39-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4cfc920d653157a7ca43b57ec712bd7b097c5f78remove unused variable2020-08-11T19:58:51-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/90acace136e14a11004dffde9b7b2a1c6413e5a3fix restart issues in pair style lennard/mdf2020-08-11T19:57:32-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/51a7038dbf80638a51d3c791310c813a05fe14fbMerge branch 'master' into fix-tester2020-08-11T16:14:27-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ac43f8f6857153b76cd3e65b388f637ca4ca6f19Merge pull request #1865 from danicholson/bond-style-special2020-08-11T16:06:26-04:00Axel Kohlmeyerakohlmey@gmail.com
Add bond style specialhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/11af732aab125edd27599a5286e869f5bd98168ftweak precision for edip test2020-08-11T15:43:03-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3593d371eb9de6ac40f5cd522dfc8ecba784a1ebMerge pull request #2285 from twhitehead/comm-for-fix-destructors2020-08-11T15:21:36-04:00Axel Kohlmeyerakohlmey@gmail.com
Move comm destruction to after modify to leave available for fixeshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15cd007d7ba71284799a7cf883c3bfc40a21dcb1Merge pull request #2283 from abhiShandy/soft-test2020-08-11T15:04:54-04:00Axel Kohlmeyerakohlmey@gmail.com
Add unit tests for /soft pair styleshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3cae295f5bf3728973b3d073cbbccab76d0bfb76make test for unsupported pair styles more restrictive and improve docs about...2020-08-11T15:04:14-04:00Axel Kohlmeyerakohlmey@gmail.com
EAM styles have a single function but are not compatible, so we test for
single_enable == 0 and manybody_flag != 0.
Improve explanation in the documentation about which pair styles are not supported.https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/265b7cf11c78ddee9514ad69867775ce1c528052use new dependency resolver in pip for the documentation build virtual enviro...2020-08-11T14:11:44-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/03ca86ee8429497cb4b5247d9a33de5d7ff70859Merge branch 'master' into bond-style-special2020-08-11T13:55:24-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/46021a57a65a1ae868b084b26fe31a9148c6fa37addressed incompatibility with long range coulombics2020-08-11T12:22:07-04:00David Nicholsondavidanich@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/65d9eef7076c6ffc61e719817947029a5b4e2191add test for pair style extep2020-08-11T09:57:32-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b84cd1c48064f8609d6eb4d67b96378b6cd7db3add test for pair style morse/smooth/linear2020-08-11T09:57:23-04:00Axel Kohlmeyerakohlmey@gmail.com