lammps:02f66f1e9f6465175070b5725e644bb601f67d82 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/02f66f1e9f6465175070b5725e644bb601f67d82 2020-08-18T15:39:44-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/02f66f1e9f6465175070b5725e644bb601f67d82 protect pragmas with ifdefs 2020-08-18T15:39:44-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b38bf6c06a3aa442fafd149f84b4951d28cadfb2 silence some more unused parameter/variable warnings 2020-08-18T15:28:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/07c47fbd4a7f0bd35abe9ae0ebf833b0fc598099 silence some more signedness warnings 2020-08-18T15:28:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/63575829da4f3eab1653a8c4b547726777cfc8f6 reorder initialization 2020-08-18T15:26:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/18b12e8979d059c648f7a9729e8e34cd73e8f3e5 Merge branch 'master' into reduce-kokkos-compiler-warnings 2020-08-18T13:50:35-04:00 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/72f3c3803ebb1ef5d64e6e2de15df1ff04ce999d Fix warning with #pragma unroll 2020-08-18T11:13:50-06:00 Stan Moore stamoor@sandia.gov 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/6b024d4697a14d2a026757a4f9cd8fd08a30bb9b Merge branch 'master' of github.com:lammps/lammps into reduce-kokkos-compiler... 2020-08-18T10:15:55-06:00 Stan Moore stamoor@sandia.gov 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/f0e36c74a8200acc0439a68cbcc4a9441f9d3087 silence more signedness comparison warnings 2020-08-15T18:10:13-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b95cb37f62eda08961e94e1491af336c897cc4b9 correct indentation and silence warning about singed/unsigned comparison 2020-08-14T12:02:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/08a5a05ece04d3a1cfc3b9b5092fdb9fdbdfc5c4 reduce compiler warnings in KOKKOS version of USER-DPD code 2020-08-13T20:54:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1939a9e6659496e18feaf9bf5525de685afef9a9 silence a few more compiler warnings and remove dead code 2020-08-13T20:13:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4227c5e9e10c2e7ae8d093342b188c4ab15bf8d8 silence more compiler warnings about unused parameters and variables 2020-08-13T18:19:35-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/abc3e17619f101e401215e5eb506f80251949a3c fix loop control bug in qeq/reax/kk 2020-08-13T16:30:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/677848924785b3e73aa2d83aecb26a26e8555312 silence a whole bunch more compiler warnings 2020-08-13T16:26:50-04:00 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/4157ab3bd357c1bab5b637e95d067edccc65cd4e silence compiler warnings about unused parameters 2020-08-13T11:11:28-04:00 Axel Kohlmeyer akohlmey@gmail.com 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/dc484f06c8d8c919b2f029a85378ec72ac8994da do not mix class and struct for functors: use class consistently 2020-08-13T10:17:14-04:00 Axel Kohlmeyer akohlmey@gmail.com 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