lammps:2a04e41287dd9b86e5fcce026da8bef296933481 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/2a04e41287dd9b86e5fcce026da8bef296933481 2019-07-12T22:43:05-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2a04e41287dd9b86e5fcce026da8bef296933481 Add pointers between doc pages for compute hma and dynamical matrix 2019-07-12T22:43:05-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/226e68a784ca00aaa69db53ef91a4a847a877216 Rename Pair::pairTensor() => Pair::hessian_twobody() 2019-07-12T22:42:23-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b675edcf5cf658c22f5f5c6f97f906acb3229870 More false positives 2019-07-03T16:28:37-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8e9037ac95780facae8a1bb176f1e768fbfd49db Add request to contact if interested in more pair styles 2019-07-03T16:19:26-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5ef389eaea33ce97355177f91a4478f08f987944 Mention that a smoothly truncated potential works better 2019-07-03T14:45:45-04:00 Andrew Schultz ajs42@buffalo.edu Add a table of pair styles that implement single_hessian https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ef1b62a42219652cce3750dea3cab3697e8bae26 rename single2nd => single_hessian 2019-07-01T20:44:03-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3cd1095dd83aa2b619000f04194e6f211ae2457a Add line for compute hma 2019-07-01T16:12:51-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fe5e952319a082deb831be24d27e425b8121aca8 Fix docs issues 2019-06-19T19:17:20-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/87e6fda820fcec30ae97a2f4d859555d880372ce Merge remote-tracking branch 'upstream/master' 2019-06-19T18:52:47-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fe1afee84ed18e33535bdd1ab4c6c1d7fb9b66ad Merge remote-tracking branch 'upstream/master' 2019-06-19T16:12:36-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/395a9d3739eef12917d172525de3414b6178ee5c Fold hma compute into USER-MISC 2019-06-19T16:12:15-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/04cfaae54f99e7a6dc4e1cd4e10408a54f551a64 Fold HMA README into source code in preparation for move to MISC 2019-06-19T13:37:41-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/52a3d825ef32729f101d2fe09703b519e3c06b0a Explain more about advantages of HMA, restrictions, point to examples/hma 2019-06-19T13:35:35-04:00 Andrew Schultz ajs42@buffalo.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bb11344424a468254c320e3cfa0cf263a1005630 Merge pull request #1522 from akohlmey/next_version 2019-06-18T22:01:42-04:00 Axel Kohlmeyer akohlmey@gmail.com Step version string for next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e754fb80a423af9c3d152e2a57f77c78e33b68f9 Merge pull request #1518 from akohlmey/collected-small-changes 2019-06-18T16:21:41-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes and fixes for the next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/98fbaef406c77e138733419e54a7834ce6fcf89f workaround for ICE issue with gcc 4.8.x 2019-06-18T15:00:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d98c105d3433655fc4f0e6aeb0085f71e3f49668 step version string to 18 June 2019 2019-06-18T11:52:09-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/961dcfc2619d8d3b5ebc3a4e9b424e776d239e81 mention alternate build environment generators for cmake 2019-06-18T11:50:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/81cdce9b04fe4d50fe2d568baed3afccb40da2d1 flag and document that USER-TALLY computes are not compatible with dynamic gr... 2019-06-18T00:14:48-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/995b6b31a240a3f1315c4641764727c53858afdd flag a couple more packages that contain sub-builds of downloaded code 2019-06-17T16:05:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e9666f585f1924142e2c044c53d765806d35076d update log files for kolmogorov/crespi/full potential 2019-06-17T15:46:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f4f4a7c85013b037947e9617e237f5a67c757273 adapt for Ninja build tool, which cannot handle sub-builds and fortran 2019-06-17T14:24:51-04:00 Axel Kohlmeyer akohlmey@gmail.com so builds of downloaded libraries are not supported right now https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5fc3081a55eb0555a3bab32b11ea178f04616645 make building tools (msi2lmp, chain.x) an option, which is off by default 2019-06-17T14:23:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a39a35af20e1e4cd0ba5a7c9c1dcf88257cfe077 Merge pull request #1517 from jrgissing/bond/react-clarify-template-check-mes... 2019-06-17T14:14:53-04:00 Axel Kohlmeyer akohlmey@gmail.com Bond/react: clarify reaction-template warning messages https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1452d3d25b920081203057469350e496bcb581d0 Merge pull request #1516 from gtribello/master 2019-06-17T14:14:37-04:00 Axel Kohlmeyer akohlmey@gmail.com Using PLUMED to compute committor with LAMMPS https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2dea4eb0e92a6ad61034477ee45d226a401ecfbc Merge pull request #1513 from akohlmey/user-tally-vs-hybrid 2019-06-17T14:14:06-04:00 Axel Kohlmeyer akohlmey@gmail.com Make USER-TALLY compute styles compatible with hybrid pair styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5d73b0790f1b3b35876b123f957b999a7b7039f8 Merge pull request #1510 from evoyiatzis/respa_class_2 2019-06-17T14:13:47-04:00 Axel Kohlmeyer akohlmey@gmail.com Implementation of inner/middle/outer compute methods for lj/class2 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/93fd33aad972698b72ff5000ab561b9bf65768e5 Merge pull request #1507 from athomps/yarray 2019-06-17T14:13:28-04:00 Axel Kohlmeyer akohlmey@gmail.com Back-porting of Zombie SNAP improvements https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6536399fc35694b99ef00c52021cdf6ce13bd00b Merge pull request #1476 from uihsnv/log_spacing 2019-06-17T14:12:59-04:00 Axel Kohlmeyer akohlmey@gmail.com A function logfreq3(), for logarithmic spacing https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2f29bd29f45024d3df346be2512397ce146fd58a Merge pull request #1430 from ndtrung81/gpu-neigh-hybrid 2019-06-17T14:12:40-04:00 Axel Kohlmeyer akohlmey@gmail.com Enable neighbor build on the device for pair hybrid substyles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b1458ceebfe3c15fb827b20e9b81c179b0875b8f fix typo 2019-06-17T07:42:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/92615bda3aa3e02f525648fb155684a433cc8a8e update kolmogorov/crespi/full example input for recent change in REBO 2019-06-17T07:38:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4c0cd0a019d4dbd0e8367cb02b3530ad97ace525 remove memory leak by freeing custom MPI data types 2019-06-17T07:36:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fd93c27dcb2ddb01f86c03b2ea13e344e2e29585 make valgrind happy by fully initializing line buffer for thermo output 2019-06-17T07:35:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4178c5167bac70bd89e4d6ae6d38dee3216ea24a clarify template error/warning message 2019-06-16T14:47:07-06:00 jrgissing jrgiss05@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fd20a0606af6310cead8c178ae79d5d0c124ce25 Merge pull request #49 from lammps/master 2019-06-16T14:19:50-06:00 Jacob Gissinger jrgiss05@gmail.com rebase https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/75e2981bda5b424287bf2a1873f66ffea2151cea Using force_timeout call instead of throwing error for plumed stop 2019-06-16T17:52:20+01:00 Gareth Tribello gareth.tribello@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/98d9a9a4d2ae8f2cb78ebb069b299f9d3f152e12 Added call to PLUMED with setStopFlag so that PLUMED can stop LAMMPS if it... 2019-06-16T16:09:32+01:00 Gareth Tribello gareth.tribello@gmail.com Added call to PLUMED with setStopFlag so that PLUMED can stop LAMMPS if it needs to. This would be needed if you were computing committors for example https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e73b34a5b1fe9937b87e58b62dd20500d6a87a3e do not run tally callback setup multiple times per time step 2019-06-14T15:46:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/622cfd571818edc57f1b91443ed38c49f2c24e73 Add single2nd_enable flag for Pair 2019-06-14T14:12:09-04:00 Andrew Schultz ajs42@buffalo.edu