jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
17,553 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

114 Commits

Author SHA1 Message Date
sjplimp 0a6b3f8790 Merge pull request #527 from dstelter92/master 
Added compute_scalar to fix_grem
 2017-06-15 08:54:22 -06:00
dstelter92 e7634a44f4 updated thermo_modify in example 2017-06-14 13:11:54 -04:00
dstelter92 3214d639aa removed unneeded .gitignore 2017-06-14 12:26:52 -04:00
dstelter92 0ad66ecb89 Added compute_scalar to fix_grem for easier output managment, updated example to show use 2017-06-14 12:18:22 -04:00
Axel Kohlmeyer 2b3c124e61 add example input for compute cnp/atom 2017-05-31 00:43:53 -04:00
Axel Kohlmeyer 35e92733e9 import multi-element compatible pair style edip as edip/multi 2017-05-16 17:40:59 -04:00
Steve Plimpton 7c3b8e014c rename some USER/misc dirs 2017-05-11 10:15:28 -06:00
sjplimp deff6ffaac Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent 
Meam spline multicomponent
 2017-05-11 09:22:25 -06:00
Axel Kohlmeyer d0da0639f0 add a couple of simple example single/multi-elment inputs for meam/spline pair styles 2017-05-09 15:51:59 -04:00
Steve Plimpton addd87c0f7 new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00
Axel Kohlmeyer 568b67eee9 include citation for reference paper into pair style momb 2017-03-23 12:00:53 -04:00
Axel Kohlmeyer 865b41e201 make pair style momb example follow LAMMPS conventions more closely 2017-03-23 11:50:10 -04:00
Tonnam Balankura 02e65900e6 add example log file generated from 17Nov16 version of lammps, make minimize and run short in system.in 2017-03-23 11:03:00 -04:00
Tonnam Balankura 1075be7eca rename zhou to momb in examples 2017-03-23 10:18:15 -04:00
Axel Kohlmeyer 43f27250b5 Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417 2017-03-22 14:05:16 -04:00
dstelter92 5c39dfd740 re-ran example with fixed exchanges 2017-03-20 09:22:09 -04:00
Tonnam Balankura d04ea8653d add examples for pair_zhou 2017-03-18 21:21:25 -04:00
Axel Kohlmeyer bed288339e simplify and shorten examples for fix filter/corotate and combine into a single folder 2017-03-16 15:02:50 -04:00
lukin17 c3ce3747e0 Added fix filter/corotate. 2017-03-15 11:34:01 +01:00
sjplimp 920641bbff Merge pull request #399 from rbberger/docs_spelling_fixes 
Correct spelling errors in documentation
 2017-03-07 09:47:22 -07:00
sjplimp 4af6557568 Merge pull request #394 from jaapkroe/kolmogorov-crespi 
Added Kolmogorov-Crespi potential
 2017-03-07 09:46:08 -07:00
sjplimp 0798885bdb Merge pull request #389 from akohlmey/update-agni-potential 
update AGNI potential for Al, reference runs and output and citation
 2017-03-07 09:35:31 -07:00
Steve Plimpton efaa4c6710 new neigh_modify exclude option, other SNAP changes 2017-03-07 09:31:12 -07:00
Richard Berger d6800405a5 Fix more typos in examples 2017-03-07 00:57:23 -05:00
Jaap Kroes a1b40b902d Added Kolmogorov-Crespi potential 2017-02-28 14:59:13 +01:00
Axel Kohlmeyer 9999f363a1 remove outdated log files, too. 2017-02-24 15:34:59 -05:00
Axel Kohlmeyer a18b4ef4b0 update AGNI potential for Al, reference runs and output and citation 2017-02-24 15:33:13 -05:00
sjplimp c52a26382f Merge pull request #339 from akohlmey/fixes-for-srp-example 
Fixes for srp example
 2017-01-17 09:36:28 -07:00
Steve Plimpton 5cd856c97f fix spring doc page update 2017-01-17 09:02:56 -07:00
Axel Kohlmeyer 0a2b78acb8 rather than adjusting the communication cutoff, we just print out the minimum value needed and error out 
i suspect, this communication cutoff adjustment was included into the code before it was possible to separately set it via comm_modify. stopping with an error message printing the needed/current value is cleaner, in keeping with other modules in LAMMPS and much less problematic.
 2017-01-16 15:47:02 -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
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
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
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
Axel Kohlmeyer b27179bbef restore bugfixes and updates that were lost. flag time dependet. correct use of citeme. 2016-09-21 07:27:37 -04:00
Steve Plimpton b9b044e180 new fix ti/spring command, remove fix ti/rs 2016-09-20 10:44:12 -06:00
sjplimp 7512821dd6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14628 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 21:20:17 +00:00
sjplimp 507bde5b5a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14627 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 21:19:55 +00:00
sjplimp ed9e162025 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14626 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 21:18:29 +00:00
stamoor bf8b5e4d63 Fixing broken basal example 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12562 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-09-26 17:00:51 +00:00
stamoor 1f0a6ae006 Fixed broken basal example 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11787 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-04-14 21:24:23 +00:00
sjplimp 90a2bccf83 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10956 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-11-04 20:54:41 +00:00
sjplimp b12b9fced9 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10409 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-26 15:38:06 +00:00
sjplimp fbc3f58a05 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9027 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-10-26 23:31:09 +00:00