lammps:1413e615534a38a3a9de04dd284c0f75e50b8cec commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/1413e615534a38a3a9de04dd284c0f75e50b8cec 2020-08-19T00:59:50-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1413e615534a38a3a9de04dd284c0f75e50b8cec tweak test presision so it passes with more compilers 2020-08-19T00:59:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7e4e756b23a2c8a41bb734500e70575b131bc8a3 remove dead code 2020-08-18T22:46:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/174a282e0cfd41e98345b802ef248f3edc3099af fix signed vs. unsiged warning 2020-08-18T22:46:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8e74d5ad027414713cdb80d73587cd2bf92890f0 Eigen3 is now hosted at GitLab. The bitbucket repo is gone. Update URLs and MD5s 2020-08-18T21:29:43-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a53ee5664e6df030ee64e1db2d0a3c80928be38b silence compiler warnings about signed vs. unsigned ints 2020-08-18T15:51:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e185537255e7cf045ed6c4ecd14d8a7acef21e0a avoid uninitialized access 2020-08-18T14:33:14-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/78d57142479994c4a85130d44fac0587e5398943 silence signed vs. unsigned integer warnings 2020-08-18T14:33:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a537ffabf9873afd4dc630b718a556a65cacabdd correct illegal and uninitialized data access issue 2020-08-18T14:19:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2fea8f888a7c6312f945d24d74690b80812c2561 Merge branch 'master' into collected-small-changes 2020-08-18T14:15:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d63f3d87eb748c0c65dc51a934b0eeb419899e34 Merge pull request #2292 from akohlmey/warning-no-mixing-data-file 2020-08-18T13:45:44-04:00 Axel Kohlmeyer akohlmey@gmail.com Print warning when writing PairCoeff section in data file may not sufficiently reproduce all pair coefficients https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0d38a1418edc6f715305ec403c88bd26e343b27b Merge branch 'master' into warning-no-mixing-data-file 2020-08-18T12:24:01-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dae2cb2668fd80591fecc275e6c83110c2715b64 Merge pull request #2286 from weinbe2/fea-snap-ui-optim 2020-08-18T11:55:46-04:00 Axel Kohlmeyer akohlmey@gmail.com Kokkos SNAP optimizations – Pre-computing Cayley-Klein parameters, symmetrized data layouts for host and device backends, reducing number of atomics https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6dfe2f3351c15c463af9abc44494b1d42c56160e Minor code cleanup 2020-08-18T09:21:28-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa0aa7f8d22eea6e11a8ecf929a1407683441ef7 Merge pull request #2291 from ThFriedrich/master 2020-08-17T12:11:38-04:00 Axel Kohlmeyer akohlmey@gmail.com fix typos and indentations https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/23be41a1d3ff328305a83bc9d5b6e84685f2162d fix typos and indentations 2020-08-16T04:43:07+02:00 Thomas Friedrich thomas.friedrich87@outlook.de https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3aee1b75b1a0c70f965b2ddcb4e0f86c297669f8 update README 2020-08-14T11:21:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0d2a280397ab728f3c7502bb4b6ca5f3649212c7 silence compiler warnings 2020-08-13T15:46:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6d725c9b1cb03d1ba3b9caee8d8aefdf1afb4ebe Merge pull request #2287 from akohlmey/lattice-region-tester 2020-08-13T11:47:08-04:00 Axel Kohlmeyer akohlmey@gmail.com Add unittest tool for lattice and region (/w create_box/create_atoms) https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c2747739a3fd2df72eab5b438c59dfb403458f6 Merge pull request #2284 from akohlmey/fix-tester 2020-08-13T10:23:29-04:00 Axel Kohlmeyer akohlmey@gmail.com Add unit test tool for fixes that do time integration, thermostatting, force manipulations and similar https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ba793f2e56b42b89b6a3afe34a55a665cdd99896 add region tests and a few more death tests for lattice commands 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6eb6ab308b327bef942dd115ed593de62de9891b more tests for lattice command failures 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f8c7c1316833c1c8b669218b7599941dfa352972 complete lattice testers and start with regions+lattice+create_atoms 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/33118491a923657a620439c53a0e4bd54c04521a update custom lattice example for better syntax highlighting and remove unuse... 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1cd2dfee3f7e41e38258642d17b26cdc999d4a6a add more lattices 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c5774c8a4caa567cf880b44a55fa0f86b94eb5a add check for compatible lattice command when calling create_atoms 2020-08-12T22:16:49-04:00 Axel Kohlmeyer akohlmey@gmail.com without this check it is possibly to use the dimension keyword after using lattice and then create atoms with an unsuitable lattice setting https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7e558e4628971dbfeae6319d1bba131bf464c619 add tester tool for lattice and region commands 2020-08-12T22:16:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e2cedebd294fce431f54c42c9e3c3a5f570dd71b more enumerator to class definition in header, so it can be accessed by tester 2020-08-12T22:16:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a5d27763e5e764f0248e6d76c02e5e31761054ab Added support for symmetrized memory layouts for ui/duidrj for the CPU- and... 2020-08-12T16:15:06-04:00 Evan Weinberg eweinberg@nvidia.com Added 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/adf8d638e8ac8486956cf90efafcfbb76baba016 add missing word 2020-08-11T21:23:47-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5050538d59a8ef26975607c307922004a71fcb64 add tests for addforce and aveforce fixes 2020-08-11T21:00:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99604a61557ef3a1c00dc7a958085896671ecb65 Merge branch 'collected-small-fixes' into fix-tester 2020-08-11T20:26:46-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/68d94f9b59f77395e49b0920b26c0bd9afd242aa fix memory leaks in pair style meam/spline 2020-08-11T20:25:35-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dff8a50a46bc9e7669b0246f7437a52eaf8aa1c0 fix memory leak in pair style edip 2020-08-11T20:14:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4cfc920d653157a7ca43b57ec712bd7b097c5f78 remove unused variable 2020-08-11T19:58:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/90acace136e14a11004dffde9b7b2a1c6413e5a3 fix restart issues in pair style lennard/mdf 2020-08-11T19:57:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/51a7038dbf80638a51d3c791310c813a05fe14fb Merge branch 'master' into fix-tester 2020-08-11T16:14:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ac43f8f6857153b76cd3e65b388f637ca4ca6f19 Merge pull request #1865 from danicholson/bond-style-special 2020-08-11T16:06:26-04:00 Axel Kohlmeyer akohlmey@gmail.com Add bond style special https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/11af732aab125edd27599a5286e869f5bd98168f tweak precision for edip test 2020-08-11T15:43:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3593d371eb9de6ac40f5cd522dfc8ecba784a1eb Merge pull request #2285 from twhitehead/comm-for-fix-destructors 2020-08-11T15:21:36-04:00 Axel Kohlmeyer akohlmey@gmail.com Move comm destruction to after modify to leave available for fixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15cd007d7ba71284799a7cf883c3bfc40a21dcb1 Merge pull request #2283 from abhiShandy/soft-test 2020-08-11T15:04:54-04:00 Axel Kohlmeyer akohlmey@gmail.com Add unit tests for /soft pair styles