lammps:6dfe2f3351c15c463af9abc44494b1d42c56160e commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/6dfe2f3351c15c463af9abc44494b1d42c56160e 2020-08-18T09:21:28-06:00 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/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/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/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 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3cae295f5bf3728973b3d073cbbccab76d0bfb76 make test for unsupported pair styles more restrictive and improve docs about... 2020-08-11T15:04:14-04:00 Axel Kohlmeyer akohlmey@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/03ca86ee8429497cb4b5247d9a33de5d7ff70859 Merge branch 'master' into bond-style-special 2020-08-11T13:55:24-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/46021a57a65a1ae868b084b26fe31a9148c6fa37 addressed incompatibility with long range coulombics 2020-08-11T12:22:07-04:00 David Nicholson davidanich@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5ee434670037bb7add4a5522b8776026f7a475f7 fixed test for tip4p_long_soft, and mentioned the required coefficients for c... 2020-08-10T17:16:07-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/33c97618be510e80ed035cbb1df304b82c40edc1 using hybrid/overaly to add soft repulsion to purely coulombic pair-styles 2020-08-10T16:52:32-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a7fee0a96ff53271aeb00b8b3d6d9df3ae92d3f7 replace strstr with utils::strmatch 2020-08-10T16:28:42-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a83147ce20702af92bcde2eb18164b7cf8d26774 fixed bug in respa neighbor list 2020-08-10T16:01:28-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1370090586f57a35501c14d2f9d881e6d79d93ab Move comm destruction to after modify to leave available for fixes 2020-08-10T15:49:52-04:00 Tyson Whitehead twhitehead@gmail.com Needed in some cases to cleanup asynchronous inter-step transfers. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6f1055a9b11d47e2a332fad5aefa70aaa4516d25 Merge pull request #2281 from jtclemm/patch_fix_store 2020-08-10T12:09:08-04:00 Axel Kohlmeyer akohlmey@gmail.com Patch fix store to encode the size of per-atom data consistently with other related fixes for restarting. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e3beec8b958ebaf61b2b1080b6fd31ee770aa6ca revert permission change and replace 'b/c' with 'because' 2020-08-10T11:37:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6cea5a9aeff2de513c35b0b6590e95ba531dd777 added missing restart_settings() in morse/soft 2020-08-08T17:11:25-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9bbd6099af3181068036973972fe8ee310bb1f15 unit tests for /soft pair styles 2020-08-08T16:30:27-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d0720794a68a3510c21a3025d1654ef593d548ad Replaced mistakenly dropped line 2020-08-08T09:24:37-06:00 jtclemm jtclemm@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/41904f7946994e7ebeea729883919fc918042297 Added cautionary comments 2020-08-08T09:15:56-06:00 jtclemm jtclemm@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2775b9378964968f8b84cceb27a4572ae31757e1 Merge pull request #2282 from akohlmey/more-unit-tests 2020-08-07T19:06:44-04:00 Axel Kohlmeyer akohlmey@gmail.com Add more unit tests for pair and kspace styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/54b933164fc7ef8e145d23f8bc376dccb4209594 tweak epsilon 2020-08-07T18:34:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7aae5ba5d17cfac39f226d75f7814420a334be1f set molecule ids for testing interlayer potentials 2020-08-07T18:34:25-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/17b7476217a7407a434274d668cc25f8dcc87cfd avoid sqrt computation on cutoffs. make single functions consistent with compute 2020-08-07T18:34:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9f469623c03ceac5a0831ce7bd88a1e54a177e84 add test for lj/smooth/linear and gaus/cut 2020-08-07T18:13:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e169a5c78531cd32f1ded4db36b929455bb12c00 add tests for pair style coul/streitz 2020-08-07T18:06:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a17633bd20967411598b7c35d11a658a73af0f04 use open_potential in pair style coul/streitz 2020-08-07T18:06:43-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c5cd10811341207d969d9e5d015ddef0e981f9cc add tests for coul/shield, coul/slater/cut and coul/slater/long 2020-08-07T16:59:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2ffa7430ab49c55eb080b7c45ac3118e1b2eeebb fix restart bug in pair style coul/shield 2020-08-07T16:58:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7d26fbc6e2ce9c9823f94cfe0d72cddd14dd8957 add test for pair style coul/diel 2020-08-07T16:51:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e217635e9ab168abc656436d8e7e7adb576b8ebe fix bug in reading binary restarts for pair style coul/diel 2020-08-07T16:51:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0537cc721e0ab20d35ef6dca7c43784c9331071a add test for pair style edip/multi 2020-08-07T16:32:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ec0c3d60a8002c2bc8c6638a7bba0e00d9771f7a add test for pair style edip 2020-08-07T16:30:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4542a39f21641bf505b6a6e254c85ec17c249aad fix indexing bug in pair style edip/omp 2020-08-07T16:29:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8e0dccee2c8695509f759e8fd02f0b05933ba1d3 add test for pair style meam/sw/spline 2020-08-07T16:08:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/51decfcf85171564cee8eb8fc82695cb74ce5e6e add test for pair style meam/spline 2020-08-07T14:53:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/04cc5df27b03bc1fdd25671fde4ee868adc33fc5 atom type to element mapping is not done correctly. for now require exactly... 2020-08-07T14:52:51-04:00 Axel Kohlmeyer akohlmey@gmail.com atom type to element mapping is not done correctly. for now require exactly one atom type per element https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c33bff55709e3629b44642335cfb9fa7f17fe60 add test for pair style yukawa/colloid 2020-08-07T12:04:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/efa8b3486fc74317b2b09ed449452a5096a2a3ec update colloid test template so it can handle different atom styles 2020-08-07T12:04:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15e969ca5b018ef1301d8efe97a205d5fffb401f add triclinic support to ewald/omp 2020-08-07T11:11:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/094f52c378efcc8fbe688901dce8fca62cfe83e1 make space style msm an explicit dependency 2020-08-07T00:07:36-04:00 Axel Kohlmeyer akohlmey@gmail.com