jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
11,770 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

543 Commits

Author SHA1 Message Date
Steve Plimpton c31f1e9f22 add fix mscg command, example, lib 2017-01-09 13:36:40 -07:00
Tim Mattox c301d70333 USER-DPD: update example input and output (see commits 3faa57 and eff7238) 2016-12-22 17:32:41 -05:00
Tim Mattox ba96fcc15a USER-DPD: update reference output to reflect changes from commit eff7238 2016-12-22 16:21:05 -05:00
Axel Kohlmeyer 647c6f00ce Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into collected-updates-and-bugfixes 2016-11-22 14:51:19 -05:00
dstelter92 237307eda2 small typo and changes 2016-11-22 12:16:00 -05:00
dstelter92 d58dd4f159 bugfix when parsing mpirun 2016-11-22 12:13:20 -05:00
dstelter92 ae70f1090f added readme for grem examples 2016-11-22 12:05:14 -05:00
sjplimp ff0441ac16 Merge pull request #286 from akohlmey/small-fixes-and-updates 
Collected small fixes and updates
 2016-11-22 08:49:46 -07:00
dstelter92 dab232c542 modified temper_grem name to fit conventions, re-ran example to match 2016-11-21 12:02:17 -05:00
Axel Kohlmeyer 2862c20815 Merge branch 'master' into grem-feature 2016-11-18 14:51:46 -05:00
Axel Kohlmeyer 78e018829f Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature 2016-11-18 14:48:47 -05:00
Axel Kohlmeyer 635f3ce128 synchronize USER-SMD examples with code 2016-11-18 08:09:24 -05:00
dstelter92 2a026c9ad8 revised temper_grem example, better file management 2016-11-17 12:53:25 -05:00
dstelter92 4a3091f844 modified temper_grem example with more exchanges 2016-11-17 11:24:29 -05:00
sjplimp 74c0e4dd5c Merge pull request #278 from akohlmey/pair-agni 
Implementation of the AGNI manybody potential
 2016-11-17 09:04:31 -07:00
sjplimp 073e8a0524 Merge pull request #276 from akohlmey/doc-updates 
Small bugfixes and updates
 2016-11-17 09:02:27 -07:00
sjplimp 2535e44991 Merge pull request #271 from akohlmey/tersoff-modc 
pair style tersoff/mod/c
 2016-11-17 09:00:52 -07:00
Axel Kohlmeyer 4e62e58d29 Merge pull request #47 from dstelter92/grem-feature 
added internal tempering in grem with example
 2016-11-17 10:04:43 -05:00
dstelter92 5ac2d9532e Re-run example with debug off 2016-11-17 09:43:44 -05:00
dstelter92 19ac9d2959 turned off dev mode by default in temper_grem 2016-11-17 09:31:07 -05:00
dstelter92 9f313aac75 shorter example 2016-11-16 20:43:41 -05:00
dstelter92 0102c5dadc file cleanup 2016-11-16 20:38:53 -05:00
dstelter92 07e46b797a added internal tempering in grem with example 2016-11-16 20:27:14 -05:00
Axel Kohlmeyer 2e7fd513d4 provide fix grem example input for nvt and npt 2016-11-16 16:42:01 -05:00
Axel Kohlmeyer 82364d10e3 Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature 
Resolved merge conflicts and adapted logic to most recent changes in feature branch

Closes #46
 2016-11-16 16:11:53 -05:00
Axel Kohlmeyer 683f514fac simplify multi-replica run by passing per-replica parameters as variables on the command line 2016-11-16 14:22:20 -05:00
Axel Kohlmeyer 1c68e42ecc fix_modify is not longer needed 2016-11-14 13:43:28 -05:00
Axel Kohlmeyer 5f94b31806 add multi-replica example for gREM 2016-11-14 10:12:48 -05:00
Axel Kohlmeyer 14c7cf4197 retrieve target temperature and pressure from fix npt. add sanity checks. 2016-11-13 23:18:59 -05:00
Axel Kohlmeyer 26870f223d add example for gREM 2016-11-13 23:18:14 -05:00
Axel Kohlmeyer b9770766a8 add adatom and vacancy examples for AGNI pair style 2016-11-11 18:19:29 -05:00
Axel Kohlmeyer 8e0fd88697 add example demonstrating the use of fix addtorque 2016-11-11 10:52:50 -05:00
Steve Plimpton 9806da69f3 Stan bug fixes for fix reaxc/bonds/kk 2016-11-09 15:47:50 -07:00
Axel Kohlmeyer 71ee2ecaa1 integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU) 
This includes docs, added testing and inclusion of USER-OMP support.
 2016-11-09 14:52:39 -05:00
arielzn 9de1a2a08f added input using born/coul/dsf/cs to examples/coreshell 2016-11-08 18:27:44 +01:00
Steve Plimpton f48b71f46b added examples/threebody, fix reaxc/speceies/kk 2016-11-04 10:56:04 -06:00
Steve Plimpton d9891abdf4 new library functions 2016-10-27 09:34:04 -06:00
Steve Plimpton 2106dce2b3 new fix halt command, other sundry small bug fixes 2016-10-18 13:11:40 -06:00
sjplimp 6f1162927a Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD 
USER-DPD: add support for using VV with DPD
 2016-10-11 13:39:25 -06:00
Steve Plimpton 04f5eadcf1 added LAST option to dump_modify thresh, more restart info printed out to screen 2016-10-11 12:39:52 -06:00
Tim Mattox 9789f047d7 USER-DPD: update the USER/dpd examples and their reference outputs 2016-10-07 15:55:35 -04:00
Tim Mattox e27ed6c94a USER-DPD: Added support to use VV integrator with USER-DPD if desired. 
Includes documentation and examples.
NOTE: VV requires very small timesteps under isoenergetic conditions.
Consider using fix_shardlow instead, since this VV support is
primarily for comparison purposes.
 2016-10-07 15:03:30 -04:00
sjplimp 54fc194e5b Merge pull request #199 from akohlmey/small-changes 
Collected small changes and bugfixes
 2016-10-06 15:49:24 -06:00
Steve Plimpton b3d2fb91bb new fix wall/gran/region command, REBO bug fix, new example log files 2016-10-06 15:47:41 -06:00
Steve Plimpton 493873fb93 clean up doc src 2016-10-06 13:00:46 -06:00
A Bartok-Partay fd16118cbb removed dump_modify command 2016-10-06 12:02:41 +01:00
Steve Plimpton 02bfa898ee adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh 2016-10-05 15:46:20 -06:00
Steve Plimpton c46be7db62 changes to imbalance weight factors 2016-10-05 10:33:39 -06:00
sjplimp 91edee2530 Merge pull request #186 from akohlmey/small-bugfixes 
Collected small bugfixes and enhancements
 2016-09-30 09:20:25 -06:00
Steve Plimpton b9d0f96a19 change purge target in Makefile, also fixed one issue with Make.py 2016-09-30 09:17:55 -06:00