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11677 Commits

Author SHA1 Message Date
Anders Hafreager b221b15d24 NULLing ptrs in comm_brick and dump*.cpp 2016-11-07 15:50:18 +01:00
Axel Kohlmeyer 3a3d96b877 info styles also prints out pair styles 2016-11-04 18:18:40 -04:00
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
Anders Hafreager f333d659c2 Using short neighborlists in neigh full 2016-10-29 22:54:43 +02:00
Anders Hafreager 51e2313fac Using short neighbor lists 2016-10-29 22:35:29 +02:00
Anders Hafreager e37d2b5c94 Calculating short neighbor lists 2016-10-29 22:20:37 +02:00
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 3870780894 Merge branch 'master' into kokkos-vashishta 2016-10-28 10:43:05 -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
stamoor 21619f6a2f Recommitting reverted change 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
(cherry picked from commit c0b98f5299)
 2016-10-25 15:25:39 -04:00
Anders Hafreager 039bda9b61 Added updated vashishta for KOKKOS support 
(cherry picked from commit 96089a42547f625e70aa2ac3933d248d2731b731)
 2016-10-25 15:07:10 -04:00
Anders Hafreager 6929603eef Added KOKKOS vashishta 
(cherry picked from commit 5edc474bf0be574ddba96d00bb63894edf400ddb)
 2016-10-25 15:07:10 -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