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774 Commits

Author SHA1 Message Date
Oliver Henrich 23b8287933 Updated documentation and simple setup tool 2017-03-14 11:36:44 +00:00
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
Richard Berger 17486a9319 Convert USER/lb/polymer files to UNIX line endings and remove trailing whitespace 2017-03-05 21:16:21 -05:00
Richard Berger 778a79b8ee Fix typos in examples folder 2017-03-05 21:10:33 -05:00
Christian Negre 48ed963fd2 latte in added 2017-03-01 12:05:00 -07:00
Christian Negre 1025c25548 latte.in added 2017-03-01 09:55:33 -07:00
Christian Negre 78a8f75a8f params added 2017-03-01 09:53:50 -07:00
Christian Negre 9736fb3be8 added sucrose latte min example 2017-02-28 10:40:46 -07:00
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Axel Kohlmeyer 9999f363a1 remove outdated log files, too. 2017-02-24 15:34:59 -05:00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
Christian Negre 2dcbc805ba min latte partially fixed 2017-02-23 18:20:02 -07:00
sjplimp 429264a12b Merge pull request #380 from hheenen/core_shell_documentation 
updated documentation and examples for coreshell
 2017-02-21 15:50:53 -07:00
Steve Plimpton 1cd4c48ccc new SNAP potential for W 2017-02-21 15:49:21 -07:00
Axel Kohlmeyer 48070011d9 update names in example, too 2017-02-14 07:42:36 -05:00
Hendrik Heenen 6b923476b9 updated documentation and examples for coreshell 2017-02-14 13:14:22 +01:00
Steve Plimpton 0068ef5616 added molecule option to compute group/group command 2017-02-10 09:25:32 -07:00
sjplimp 3af4b3c28c Merge pull request #337 from ohenrich/user-cgdna 
Added source code and documentation for USER-CGDNA
 2017-01-18 11:31:35 -07:00
sjplimp c52a26382f Merge pull request #339 from akohlmey/fixes-for-srp-example 
Fixes for srp example
 2017-01-17 09:36:28 -07:00
sjplimp 973bef4d45 Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements 
Coord atom orientorder atom enhancements
 2017-01-17 09:11:45 -07:00
sjplimp 1b9e50c8cb Merge pull request #331 from timattox/USER-DPD_fix_example_typo 
USER-DPD: fix a typo in the DPD-H example input; update reference output.
 2017-01-17 09:08:14 -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
Axel Kohlmeyer 8360e70f4e update USER-CGDNA examples to follow LAMMPS style 2017-01-13 18:56:45 -05:00
Oliver Henrich 96259ea2d2 Added source code and documentation for USER-CGDNA 2017-01-13 13:36:54 +00:00
Axel Kohlmeyer 622d926849 adapt example inputs for TAD and PRD to the change in compute coord/atom 2017-01-10 13:41:35 -05:00
Tim Mattox d06688bb91 USER-DPD: fix a typo in the DPD-H example input; update reference output. 2017-01-10 12:11:20 -05:00
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
Axel Kohlmeyer 4337f2c240 include charmm22 and charmm36 cmap files and include date added signature 2016-09-30 07:39:12 -04:00
Steve Plimpton 446e7e7369 patch for allowing prd command to work with sorted atoms 2016-09-28 16:33:30 -06:00
Steve Plimpton 35705217f4 enable multi-processor NEB replicas 2016-09-27 15:34:08 -06:00
Steve Plimpton 9a2f738673 sync with SVN 2016-09-27 15:32:57 -06:00
Steve Plimpton f9677e6d7b released version of weighted balancing 2016-09-27 10:52:27 -06:00
Axel Kohlmeyer 47b52ed2dd Merge branch 'integration' into balance2 2016-09-26 15:19:48 -04:00
Steve Plimpton b97b9dd661 new fix cmap command 2016-09-26 08:40:53 -06:00
Steve Plimpton 08f0bf9025 new verion of balance weighting 2016-09-23 14:37:53 -06:00
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 a69e059be3 Merge pull request #27 from akohlmey/small-bugfixes 
Collected small changes and bugfixes
 2016-09-13 17:11:23 -06:00
Steve Plimpton fe2fca4e9b clean-up of example files 2016-09-13 14:58:02 -06:00
Steve Plimpton 944289b018 final version of pair vashishta/table 2016-09-13 14:45:53 -06:00
Axel Kohlmeyer 18cacb8e1d ignore *.mod generated by fortran compilers 2016-09-13 09:36:19 -04:00
Axel Kohlmeyer 7de5143050 update vashishta pair style example 2016-09-08 17:21:14 -04:00
Steve Plimpton 43b05a60c7 created vashishta/table variant 2016-09-07 11:56:38 -06:00
Axel Kohlmeyer ebce76c7f0 updated and slightly refactored tabulation for vashishta pair style 
- tables are now dimensioned by nelements instead of ntypes
- tables are only created if used
- correctly identify max size of table
- add test for illegal cutoff for tabulation
- allocated memory for tables is accounted for
- add example input using 16-bit tables
 2016-08-27 23:05:17 -04:00
Steve Plimpton c80dad0028 new fix flow/gauss command 2016-08-27 16:25:01 -06:00
Axel Kohlmeyer 2a6561e52a add run 0 to USER-TALLY examples to enforce shake constraints on step 0 
(cherry picked from commit 433741564d)
 2016-08-22 14:32:47 -04:00
sjplimp 3349f7e143 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15466 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-08-09 23:25:06 +00:00
athomps 1780c86b86 Fixed error in ave/time version 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15449 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-08-05 17:53:52 +00:00
sjplimp 3fe162a42d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15437 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-08-05 15:11:09 +00:00
sjplimp ee86bd2463 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15399 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-30 14:45:26 +00:00
sjplimp b3aeb43a93 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15300 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-13 21:35:51 +00:00
sjplimp cec2f2518f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15225 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-28 13:23:54 +00:00
sjplimp ab7e896a76 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15150 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 18:18:53 +00:00
sjplimp 0129ff9696 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15149 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 18:17:05 +00:00
sjplimp b5abf9342b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15148 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 18:16:44 +00:00
sjplimp f3d5260813 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15145 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 18:00:54 +00:00
sjplimp a5fef35ebd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15144 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 18:00:49 +00:00
sjplimp b107958e80 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15143 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 17:57:47 +00:00
sjplimp 9c5655db7c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15130 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 15:51:43 +00:00
sjplimp 5c19a0d788 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15094 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-01 15:07:48 +00:00
sjplimp 4c107f450c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15085 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-31 16:39:57 +00:00
sjplimp ac14f5bc36 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15084 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-31 16:38:36 +00:00
sjplimp 87e06310cb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15051 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-12 16:29:09 +00:00
sjplimp 62b95b6b34 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15050 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-12 16:28:22 +00:00
sjplimp b0eea89503 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15034 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-11 20:38:08 +00:00
sjplimp 1463cb2598 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15020 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-10 22:39:37 +00:00
athomps 00f3ccf3b0 Added Einstein version of Green-Kubo 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14846 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-04-18 23:59:16 +00:00
athomps cf26690feb Corrected formula for case lx != ly 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14820 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-04-12 14:56:22 +00:00
athomps 20f13bf13d Added a script to calculate elastic compliance tensor 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14819 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-04-12 01:28:58 +00:00
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
sjplimp 2d43f007d1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14617 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:32:58 +00:00
sjplimp 9ac8547feb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14616 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:32:42 +00:00
sjplimp e7eced3711 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14615 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:16:07 +00:00
sjplimp 9fc1ec8d30 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14614 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:15:02 +00:00
sjplimp 2ed1861320 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14613 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:14:03 +00:00
sjplimp be035371f9 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14612 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:12:57 +00:00
sjplimp 701b4a00a1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14611 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:11:41 +00:00
sjplimp bee7ffaee5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14610 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:06:11 +00:00
sjplimp b1922ae7ca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14609 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:04:59 +00:00
sjplimp c1aebdd391 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14544 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-03 21:39:32 +00:00
sjplimp 7e67afad7b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14511 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-28 21:19:43 +00:00
sjplimp d42ebe4e5e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14510 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-28 21:17:32 +00:00
sjplimp 67d5513df1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14483 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-23 00:59:04 +00:00
athomps 4da36d1c01 Added data output example 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14468 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-01-22 02:49:52 +00:00
athomps 66a048bbb9 Added faces as local compute 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14464 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-01-21 01:59:48 +00:00
athomps 81d55a7904 Changed behavior for non-periodic systems 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14460 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-01-20 00:01:34 +00:00
athomps 7c810d6198 Added 2d example 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14458 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2016-01-19 22:26:48 +00:00
sjplimp fb0230aed2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14451 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-15 16:05:33 +00:00
sjplimp eb063200bf git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14411 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-11 17:59:15 +00:00
sjplimp e86cfe431a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14410 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-11 17:58:37 +00:00
sjplimp 29b4d60141 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14398 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-23 17:04:56 +00:00
sjplimp 31f22919ab git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14369 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 16:03:53 +00:00
sjplimp 9f38620e13 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14368 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 16:01:54 +00:00
sjplimp 2cf6305dc1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14351 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-10 17:40:52 +00:00
sjplimp 336aa4093e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14181 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 00:06:46 +00:00
sjplimp f8d13ac853 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14174 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-22 23:36:53 +00:00
sjplimp ddfb996d8e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14127 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-21 18:16:47 +00:00
athomps c7170a4296 Added Vashishta potential 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14117 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-15 17:39:43 +00:00
athomps da1e4e4f25 Added elastic constant example at finite temperature 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14105 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 21:02:38 +00:00
athomps 233eaea97d Added elastic constant example at finite temperature 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14104 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 18:54:37 +00:00
athomps ae2a7e2ebd Made output prettier 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 18:54:02 +00:00
athomps a1149efbfa Added elastic constant example at finite temperature 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14102 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 18:52:13 +00:00
athomps 8a024fa64b Added elastic constant example at finite temperature 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14101 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 18:49:23 +00:00
athomps db4d01260b Added elastic constant example at finite temperature 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14100 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 18:41:56 +00:00
athomps 46545bb308 Added elastic constant example at finite temperature 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14099 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 18:30:11 +00:00
athomps f343a9f4a0 Added elastic constant example at finite temperature 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14097 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-10-05 18:22:14 +00:00
sjplimp 663551ee9f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14073 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 22:48:45 +00:00
sjplimp d2a2124b56 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14072 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 22:48:28 +00:00
sjplimp 70128bfb92 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14054 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 20:01:39 +00:00
athomps 06bb2fb761 Modifed ZBL to accomodate mixing 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14049 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-09-23 00:31:07 +00:00
athomps 40382cbda9 Added atom jiggle to initial structure 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14000 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-09-04 23:23:47 +00:00
athomps 7b30c20b66 Addings xy, xz, and yz strains for axial strain 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13999 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2015-09-04 23:17:02 +00:00
sjplimp c9188c0095 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13956 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-28 23:50:01 +00:00
sjplimp 7e1de6da04 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13834 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-04 20:57:54 +00:00
sjplimp 9ed741e904 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13738 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-27 18:12:18 +00:00
sjplimp 3dfb446590 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13729 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-27 14:57:19 +00:00
sjplimp 96e3b7be55 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13697 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-23 15:51:18 +00:00
sjplimp 6864dfa2d1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13682 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-22 15:52:49 +00:00
sjplimp 63802b7688 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13674 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-22 15:26:43 +00:00
sjplimp 1ec5dd602d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13559 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-08 22:23:13 +00:00
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sjplimp 5aafb05486 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13527 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-06 16:33:37 +00:00
sjplimp da4f029cfb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13526 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-06 16:33:23 +00:00
sjplimp 4155d70748 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13525 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-06 16:32:04 +00:00
sjplimp 7579964db7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13505 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-02 00:44:28 +00:00
sjplimp b3242e1962 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13504 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-02 00:44:17 +00:00
sjplimp 07f62aea1a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13471 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-05-15 19:36:25 +00:00
sjplimp 723da5079a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13470 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-05-15 19:27:25 +00:00
sjplimp c3fd41010d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13464 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-05-15 16:33:17 +00:00
sjplimp 2b7001c88b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13375 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-04-02 18:26:07 +00:00
sjplimp 1514cff5c8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13374 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-04-02 18:23:40 +00:00
sjplimp e94a49d745 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13370 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-04-02 14:08:41 +00:00
sjplimp 152c329021 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13340 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-03-31 17:24:51 +00:00
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sjplimp bf8dc7e069 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13200 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-03-06 15:38:29 +00:00
sjplimp cb912c1954 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13150 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-02-24 16:28:56 +00:00
sjplimp ce3595660f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13139 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-02-19 23:58:54 +00:00
sjplimp 7043895ff4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13138 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-02-19 23:57:47 +00:00
sjplimp b3a0ee76a0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12972 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-01-20 22:45:03 +00:00
sjplimp c5ea04961d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12971 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-01-20 22:38:29 +00:00
sjplimp e5ed30891c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12916 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-01-09 16:14:28 +00:00
sjplimp 6d4200ec45 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-26 16:05:29 +00:00
sjplimp 1bfeda4e3e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12799 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-26 16:04:35 +00:00
sjplimp 6f94c97e48 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12786 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-24 19:52:27 +00:00
sjplimp 223eea1510 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12784 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-24 19:38:27 +00:00
sjplimp a52ad2d6dd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12772 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-24 17:14:39 +00:00
jatempl d845ef5e8f ATC version 2.0, date: Nov20 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12758 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-11-20 18:59:07 +00:00
sjplimp 79034a7dcf git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12682 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-05 21:37:16 +00:00
sjplimp d586a4bbbb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12678 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-05 16:35:50 +00:00
sjplimp d291f079d5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12668 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-30 16:12:28 +00:00
sjplimp bdffea2ea7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12667 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-30 16:11:27 +00:00
sjplimp bd26134155 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12605 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-07 17:30:37 +00:00
sjplimp 5be413fc73 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12602 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-07 16:58:16 +00:00
sjplimp 6b7d937194 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12601 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-07 16:52:39 +00:00
sjplimp 6bea73f245 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12600 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-07 15:34:26 +00:00
sjplimp 6ba871c80f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12599 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-07 15:34:03 +00:00
sjplimp c5ad12114d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12598 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-07 15:33:32 +00:00
sjplimp 69f2390b06 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12596 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-07 15:24:30 +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 62c95d86a8 Fixing broken USER-EFF example 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12560 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-09-26 14:57:08 +00:00
athomps fb705efa84 Change fix box/relax example to be more efficient 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12532 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-09-24 00:46:11 +00:00
stamoor 5ae8de8f47 Fixing broken USER-INTEL examples 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12524 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-09-22 15:39:09 +00:00
sjplimp dbb4fd7e75 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12520 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-18 14:39:58 +00:00
sjplimp 5910f51031 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-11 20:24:23 +00:00
sjplimp 4a95b00477 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12496 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-11 16:58:10 +00:00
sjplimp bbc60e3aef git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12494 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-11 16:54:18 +00:00
sjplimp 3564238044 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12493 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-11 16:54:14 +00:00
sjplimp 978269a4ce git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12492 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-11 16:47:30 +00:00
sjplimp 010542ff05 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12491 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-11 16:39:58 +00:00
sjplimp b73b7a8253 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12476 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-10 21:05:43 +00:00
sjplimp 1b19868c97 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12439 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-08 16:10:03 +00:00
athomps 7551af229e Add line describing snap 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12436 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-09-08 15:46:32 +00:00
sjplimp 3e4d6f2096 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12426 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-05 23:24:15 +00:00
sjplimp 77dedf1063 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12419 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-05 23:02:17 +00:00
sjplimp 8dce3d380c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12408 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-05 14:49:19 +00:00
sjplimp b3f5ea4d83 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12363 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-27 16:15:20 +00:00
sjplimp 6e622a54af git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12330 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-15 15:29:18 +00:00
sjplimp d6c42ed94b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12312 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-14 16:30:29 +00:00
sjplimp f75219da70 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12292 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-08 22:00:47 +00:00
sjplimp 1177fd9af3 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12266 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-06 23:30:16 +00:00
sjplimp d1148fd1ee git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12265 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-06 23:29:57 +00:00
pscrozi e9a0ca6dca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12193 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-07-22 18:31:33 +00:00
sjplimp ae2d215b8c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12149 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-06-27 17:35:07 +00:00
stamoor 7e1c6ccfac Fixing more broken USER-EFF examples 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12113 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-06-10 18:17:25 +00:00
stamoor fcb81d2b48 Fixing broken USER-EFF examples 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12110 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-06-10 17:00:33 +00:00
stamoor 00db690e64 Updating USER-EFF examples to use compute property/atom 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2014-06-10 16:07:24 +00:00
sjplimp 28b9fa3754 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12107 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-06-10 15:03:41 +00:00
sjplimp 6123f24200 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12096 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-06-06 23:41:04 +00:00
sjplimp a466230f4a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12095 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-06-06 21:52:31 +00:00