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483 Commits

Author SHA1 Message Date
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