d6800405a5
Fix more typos in examples
2017-03-07 00:57:23 -05:00
a1b40b902d
Added Kolmogorov-Crespi potential
2017-02-28 14:59:13 +01:00
9999f363a1
remove outdated log files, too.
2017-02-24 15:34:59 -05:00
a18b4ef4b0
update AGNI potential for Al, reference runs and output and citation
2017-02-24 15:33:13 -05:00
c52a26382f
Merge pull request #339 from akohlmey/fixes-for-srp-example
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Fixes for srp example
2017-01-17 09:36:28 -07:00
5cd856c97f
fix spring doc page update
2017-01-17 09:02:56 -07:00
0a2b78acb8
rather than adjusting the communication cutoff, we just print out the minimum value needed and error out
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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
237307eda2
small typo and changes
2016-11-22 12:16:00 -05:00
d58dd4f159
bugfix when parsing mpirun
2016-11-22 12:13:20 -05:00
ae70f1090f
added readme for grem examples
2016-11-22 12:05:14 -05:00
dab232c542
modified temper_grem name to fit conventions, re-ran example to match
2016-11-21 12:02:17 -05:00
2862c20815
Merge branch 'master' into grem-feature
2016-11-18 14:51:46 -05:00
78e018829f
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature
2016-11-18 14:48:47 -05:00
2a026c9ad8
revised temper_grem example, better file management
2016-11-17 12:53:25 -05:00
4a3091f844
modified temper_grem example with more exchanges
2016-11-17 11:24:29 -05:00
74c0e4dd5c
Merge pull request #278 from akohlmey/pair-agni
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Implementation of the AGNI manybody potential
2016-11-17 09:04:31 -07:00
4e62e58d29
Merge pull request #47 from dstelter92/grem-feature
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added internal tempering in grem with example
2016-11-17 10:04:43 -05:00
5ac2d9532e
Re-run example with debug off
2016-11-17 09:43:44 -05:00
19ac9d2959
turned off dev mode by default in temper_grem
2016-11-17 09:31:07 -05:00
9f313aac75
shorter example
2016-11-16 20:43:41 -05:00
0102c5dadc
file cleanup
2016-11-16 20:38:53 -05:00
07e46b797a
added internal tempering in grem with example
2016-11-16 20:27:14 -05:00
2e7fd513d4
provide fix grem example input for nvt and npt
2016-11-16 16:42:01 -05:00
82364d10e3
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature
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Resolved merge conflicts and adapted logic to most recent changes in feature branch
Closes #46
2016-11-16 16:11:53 -05:00
683f514fac
simplify multi-replica run by passing per-replica parameters as variables on the command line
2016-11-16 14:22:20 -05:00
1c68e42ecc
fix_modify is not longer needed
2016-11-14 13:43:28 -05:00
5f94b31806
add multi-replica example for gREM
2016-11-14 10:12:48 -05:00
14c7cf4197
retrieve target temperature and pressure from fix npt. add sanity checks.
2016-11-13 23:18:59 -05:00
26870f223d
add example for gREM
2016-11-13 23:18:14 -05:00
b9770766a8
add adatom and vacancy examples for AGNI pair style
2016-11-11 18:19:29 -05:00
8e0fd88697
add example demonstrating the use of fix addtorque
2016-11-11 10:52:50 -05:00
b27179bbef
restore bugfixes and updates that were lost. flag time dependet. correct use of citeme.
2016-09-21 07:27:37 -04:00
b9b044e180
new fix ti/spring command, remove fix ti/rs
2016-09-20 10:44:12 -06:00
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
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
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
bf8b5e4d63
Fixing broken basal example
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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
1f0a6ae006
Fixed broken basal example
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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
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
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
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
