lammps:f4b64e8d916e190d081f0d27282cba409b4c40d4 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/f4b64e8d916e190d081f0d27282cba409b4c40d4 2020-02-14T18:29:11-05:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f4b64e8d916e190d081f0d27282cba409b4c40d4 fix typo in comment 2020-02-14T18:29:11-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/07c5adc57ac4f71eb6bf37a675170becaf873b90 we need more specific matches to correctly handle TIME and TIMESTEP items 2020-02-14T16:07:34-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/381ac888c88cd3c803930c457bffd0d80c24cf80 initialize cut_respa to NULL in constructor to avoid uninitialized access 2020-02-14T15:51:38-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9bff431553e8993234681e2160a956c57c371103 make sure coulomb tables are initialized in all coul/long GPU pair styles 2020-02-14T15:50:49-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0b57549f4caa77846f99d71541b5d7114cf734cd must generate coulomb tables with pair style lj/class2/coul/long/gpu 2020-02-14T15:34:12-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c23f164639698e14e679781420c220fc2d041b83 Increase portability to more C++ compilers 2020-02-14T13:40:31-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c47245c629b882d716f1010f653c1eee78461c1c update/correct lammps executable manpage 2020-02-14T10:33:08+01:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f70e39c366f2ca07bd828a5b2b1b38c3d6bceb07 update fix ave/correlate/long docs to include info about limitations in outpu... 2020-02-14T09:30:06+01:00 Axel Kohlmeyer akohlmey@gmail.com update fix ave/correlate/long docs to include info about limitations in output options vs. ave/correlate https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/076c28538c44f2129ede1949cc4073b73497e52c Merge branch 'read_dump_item_time' of https://github.com/mkanski/lammps into ... 2020-02-13T13:13:24-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9e35b8533534fefc394b511ef0b0f4fdcadc6074 Merge remote-tracking branch 'github/master' into collected-small-fixes 2020-02-13T13:13:12-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7c62bce7d9c9fe79fc2b0f06b695e450813046a1 Enable reading dump file with ITEM:TIME 2020-02-13T18:13:22+01:00 mkanski michal.kanski@live.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5d467bcc7408d0cb772d3a582b6618ea707fe0fc Merge pull request #1876 from Vsevak/tip4p_gpu_sharedtypes 2020-02-12T11:11:17-05:00 Axel Kohlmeyer akohlmey@gmail.com TIP4P GPU kernel: shared memory optimization https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/10a76affd42436858ea1948f216f0eccb09c282b Merge pull request #1877 from ellio167/openkim-models-docs 2020-02-12T11:08:25-05:00 Axel Kohlmeyer akohlmey@gmail.com Add openkim-models install instructions https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cf67c16fcbb0658d6653dfb5429589d3ee9cda9e Add openkim-models install instructions 2020-02-11T22:33:56-06:00 Ryan S. Elliott relliott@umn.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d024b3d34045963277f628dc00806a5687ebde29 Add shared memory optimization 2020-02-12T01:35:44+03:00 Vsevak thevsevak@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ed9c8b4ea0df6ee9d9a19545bb3ac11479a821ef reset Modify::n_timeflag in post_run() so we won't skip computes defined betw... 2020-02-11T00:30:09-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/23b7adc9b2698406ac4aacacc935673c0dbdc6a5 we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() i... 2020-02-11T00:06:41-05:00 Axel Kohlmeyer akohlmey@gmail.com we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ec3e687b0c07ccb7a36f4136a2341dd0c88d82c9 fix bug in set type/ratio when operating on subsets 2020-02-10T16:22:23-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f0935feabec215c42a60f007e6b4e48fd0d9db9e Merge pull request #1868 from akohlmey/next_patch_version 2020-02-03T11:50:12-05:00 Axel Kohlmeyer akohlmey@gmail.com Step version strings for next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/966bc626fc4681d59ef602cfb65b399731668efc Merge pull request #1858 from akohlmey/fft-consistency 2020-02-03T11:14:16-05:00 Axel Kohlmeyer akohlmey@gmail.com Improved consistency and thread support in FFTs https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f95428ee5eaa5d9ae163c76945df786a01721221 Merge pull request #1867 from akohlmey/doc-convert-to-mathjax 2020-02-03T11:11:33-05:00 Axel Kohlmeyer akohlmey@gmail.com Convert more documentation to use embedded math expressions https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b71e41dc8ac4278995f34a4cd0cb4d8bdce33411 minor fixes 2020-02-03T10:48:04-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1827ce1d32e86ff473974eb8bfd8b25539ca4699 update dynamical_matrix docs 2020-02-03T09:01:31-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/73364404a159039fd59de47820d867ac323d6ad0 Step version strings for next patch release 2020-02-03T07:18:31-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ecf30b47a0bde3d7b4d3966c8477c484266c6c25 Convert and revise a few more files (minimize, neb, tricilinic) 2020-02-02T22:35:39-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fde2a59b0eba533f279dc105c142423137419cff update documentation for contributing files and building the manual to using ... 2020-02-02T19:05:35-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5b557ca4c8b8b73dcdbca23a811faeea7b37fd0b remove references to .txt files for building the documentation 2020-02-02T18:50:49-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8ef3d77724bd3f5c29c2ae5238d3d4c859fb33ba Convert documentation of improper styles from images to mathjax 2020-02-02T18:22:40-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/949f88eb6542210c2d62491dcb1b16c4f0193ff4 Convert documentation of dihedral styles from images to mathjax 2020-02-02T17:22:54-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bbf229e8cc240b364a92fec710a33aeacfe2e837 Merge pull request #1866 from YunxingZuo/master 2020-02-02T06:55:09-05:00 Axel Kohlmeyer akohlmey@gmail.com add SNAP and quadratic SNAP potentials for six elemental systems https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0a10f5567a8d1ddb844ea37374ac5c8fcea64ba5 correct potential file format to be compatible with latest lammps 2020-01-31T21:04:03-08:00 YunxingZuo zuoyunxing@mail.nankai.edu.cn https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/01a6608fb64c1c8943173ff6e5f9873bb74ad4a3 add SNAP and quadratic SNAP potentials for six elemental systems 2020-01-31T19:30:02-08:00 YunxingZuo zuoyunxing@mail.nankai.edu.cn https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2b6a0223098cbe7e8d2cb4885e222da969138a00 Merge branch 'master' into fft-consistency 2020-01-31T20:51:58-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dd91d519e1b41c22a791ef558b50824da20d9e74 Merge pull request #1703 from jboschen/nwchem 2020-01-31T20:50:51-05:00 Axel Kohlmeyer akohlmey@gmail.com add NWChem wrapper to client/server mode for AIMD https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5983c2a87d1293c501e5d12fce09ebdbcaea9e36 Merge pull request #1864 from akohlmey/doc-remove-redundant-links 2020-01-31T17:32:51-05:00 Axel Kohlmeyer akohlmey@gmail.com More documentation ReStructuredText cleanup https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/472fe8216ffa1778a4de5283e3cda502f0d8b6bf address spelling errors 2020-01-31T16:54:27-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b66717d8cb6cb046470699c5266e63f3f003a469 add one more missing link 2020-01-31T16:40:41-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a9a2a9fef95ce684eace5959d3c1ed33a2aae674 provide updated information on how to report bugs on github or via e-mail 2020-01-31T16:39:34-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f386598c54d51b257a1cc68aac4a44195dba0c4f restore missing links 2020-01-31T16:39:09-05:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1a4e6228a257860e7377dba73a2450c478f0da94 add false positive 2020-01-31T15:59:26-05:00 Axel Kohlmeyer akohlmey@gmail.com