jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
11,450 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

11450 Commits

Author SHA1 Message Date
Anders Hafreager db0524278a Initializing pointers in PERI, QEQ and REPLICA 2016-11-07 19:58:27 +01:00
sjplimp 77bbf03f0f Merge pull request #252 from akohlmey/preinstalled-vs-scm 
remove the misleading "(which it is by default)" from several doc files
 2016-11-04 10:59:06 -06:00
sjplimp 7cff08ca0a Merge pull request #249 from lammps/unstable 
Incorporate merge commits from "unstable" into "master"
 2016-11-04 10:58:55 -06:00
sjplimp f0131393e0 Merge pull request #248 from akohlmey/collected-small-fixes 
collected small bugfixes and updates
 2016-11-04 10:58:42 -06:00
sjplimp 32e0a58343 Merge pull request #247 from akohlmey/bounds-error-with-code-line 
Propagate error error locations for a few more utility functions
 2016-11-04 10:58:14 -06:00
sjplimp 60908eeab4 Merge pull request #246 from akohlmey/manybody-short-neighbor-list 
Manybody short neighbor list
 2016-11-04 10:57:43 -06:00
sjplimp 8214555b29 Merge pull request #244 from ketankhare/patch-2 
Enable write_data for dihedral style fourier
 2016-11-04 10:57:20 -06:00
Steve Plimpton f48b71f46b added examples/threebody, fix reaxc/speceies/kk 2016-11-04 10:56:04 -06:00
Axel Kohlmeyer 6cc4eb19af remove the misleading "(which it is by default)" from several doc files 2016-11-04 12:20:17 -04:00
Axel Kohlmeyer 7d23a0737e add thorough checking for valid arguments to -partition or -p 2016-11-04 00:42:23 -04:00
Axel Kohlmeyer 02510ec321 add temporary force accumulation to local variables for vashishta styles 2016-11-02 22:32:30 -04:00
Axel Kohlmeyer 33140e5004 accumulate forces in temporary local variables for tersoff 2016-11-02 22:16:53 -04:00
Axel Kohlmeyer 639fb6f444 use local variables for more efficient force accumulation 2016-11-02 17:20:56 -04:00
Axel Kohlmeyer b156771721 build short neighbor list for sw on based on ij parameters only 2016-11-02 17:09:32 -04:00
Axel Kohlmeyer 5d787f7f16 avoid tiny memory leak, when the restart command is specified multiple times 2016-11-01 21:39:12 -04:00
Axel Kohlmeyer c8f4b55588 avoid uninitialized data for using ewald/disp with lj only 2016-11-01 16:48:30 -04:00
Axel Kohlmeyer e13e4031cf avoid memory leak in pppm/disp/omp 2016-11-01 16:48:00 -04:00
Axel Kohlmeyer 782a328080 avoid memory leaks when using kspace solvers for lennard-jones 2016-11-01 14:55:13 -04:00
Axel Kohlmeyer e81ae21dbd do not access uninitialized data for ewald/disp and pppm/disp 2016-11-01 14:54:16 -04:00
Axel Kohlmeyer 7fdd6e2807 remove work repetitions for 'the' 2016-11-01 11:40:07 -04:00
Axel Kohlmeyer 2e0d304c7e remove word repetitions for 'a' 2016-11-01 11:36:11 -04:00
Axel Kohlmeyer c4b86a25a7 Merge branch 'master' into manybody-short-neighbor-list 2016-10-28 11:12:21 -04:00
Axel Kohlmeyer 218e121b41 Merge branch 'master' into bounds-error-with-code-line 2016-10-28 11:11:28 -04:00
Axel Kohlmeyer 93d393aa69 permission cleanup in tools folder 2016-10-28 10:48:35 -04:00
Axel Kohlmeyer 4216be49f3 Merge branch 'master' into collected-small-fixes 2016-10-28 10:46:33 -04:00
Axel Kohlmeyer c3a1e72183 Version 27 Oct 2016 2016-10-27 11:40:36 -04:00
Steve Plimpton d9891abdf4 new library functions 2016-10-27 09:34:04 -06:00
Axel Kohlmeyer f9a9e27f5a add error location propagation to atom->set_mass() and atom->check_mass() 2016-10-26 16:01:40 -04:00
Axel Kohlmeyer 35753b8f08 add error location propagation to force->bounds() and force->boundsbig() 2016-10-26 15:53:02 -04:00
Axel Kohlmeyer f028a9a967 region cylinder is compatible with open_faces[2], so do not disallow it. 2016-10-26 15:04:18 -04:00
Axel Kohlmeyer ef9f7c818e fix off-by-one bug in buffer re-allocator 2016-10-26 10:14:08 -04:00
Axel Kohlmeyer 8e61bed2d8 add USER-OMP variant of manybody short neighbor list 2016-10-26 09:51:52 -04:00
Axel Kohlmeyer 3267b34590 simplify short neighbor list implementation. remove unneeded class member 2016-10-26 09:29:27 -04:00
Axel Kohlmeyer 0a417b4016 add short neighbor list support to pair style tersoff 2016-10-26 07:06:38 -04:00
Axel Kohlmeyer 399c0af150 consistent short neighbor list for vashishta and vashishta/table 2016-10-25 23:46:25 -04:00
Axel Kohlmeyer e8b3f79690 fully tested multi-element compatible short neighbor list for Stillinger-Weber 2016-10-25 23:18:14 -04:00
ketankhare 7f3f5e8c38 Clean whitespace 2016-10-25 14:46:44 -04:00
ketankhare f350500e69 Enable write_data 2016-10-25 14:43:12 -04:00
ketankhare d7c77a419d Enable write_data for dihedral_fourier 2016-10-25 14:36:18 -04:00
sjplimp efaa8feab5 Merge pull request #239 from akohlmey/static-analysis-fixes 
Static analysis fixes
 2016-10-25 10:32:55 -06:00
sjplimp ad5f7c4581 Merge pull request #238 from giacomofiorin/colvars-2016-10-24 
Colvars fixes and small changes
 2016-10-25 10:32:41 -06:00
sjplimp 6b33499135 Merge pull request #231 from akohlmey/collected-doc-fixes 
Collected doc fixes
 2016-10-25 10:30:34 -06:00
Axel Kohlmeyer 63eada2425 fix issue with docs for orientorder/atom compute reported by @andeplane 
this closes #243
 2016-10-25 12:12:48 -04:00
Axel Kohlmeyer 1a436bd7a9 Merge branch 'collected-doc-fixes' of github.com:akohlmey/lammps into collected-doc-fixes 2016-10-25 11:58:42 -04:00
Axel Kohlmeyer 52dd9aee5f Merge branch 'master' into collected-doc-fixes 2016-10-25 11:55:09 -04:00
Steve Plimpton eca96e21ef Merge branch 'doc' 2016-10-25 09:46:07 -06:00
Steve Plimpton 9c81ad1ab6 doc page changes 2016-10-25 09:45:55 -06:00
Axel Kohlmeyer f8367e3d0f update documentation pdf for updated colvars lib 2016-10-24 17:49:53 -04:00
Axel Kohlmeyer ba6d1528bb Merge branch 'colvars-2016-10-24' of https://github.com/giacomofiorin/lammps into colvars-update 2016-10-24 17:34:28 -04:00
Giacomo Fiorin 182141b850 Make SMP parallelism for Colvars optional 2016-10-24 17:13:34 -04:00