8f37285b05
UPLOAD examples
2017-03-16 21:12:10 +09:00
ef72145540
Readme for examples
2017-03-16 21:10:41 +09:00
0d8f74f0c5
Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull-416
2017-03-15 18:54:41 -04:00
c3ce3747e0
Added fix filter/corotate.
2017-03-15 11:34:01 +01:00
7a75cd111c
Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
2017-03-14 11:39:09 +00:00
23b8287933
Updated documentation and simple setup tool
2017-03-14 11:36:44 +00:00
920641bbff
Merge pull request #399 from rbberger/docs_spelling_fixes
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Correct spelling errors in documentation
2017-03-07 09:47:22 -07:00
4af6557568
Merge pull request #394 from jaapkroe/kolmogorov-crespi
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Added Kolmogorov-Crespi potential
2017-03-07 09:46:08 -07:00
0798885bdb
Merge pull request #389 from akohlmey/update-agni-potential
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update AGNI potential for Al, reference runs and output and citation
2017-03-07 09:35:31 -07:00
efaa4c6710
new neigh_modify exclude option, other SNAP changes
2017-03-07 09:31:12 -07:00
d6800405a5
Fix more typos in examples
2017-03-07 00:57:23 -05:00
17486a9319
Convert USER/lb/polymer files to UNIX line endings and remove trailing whitespace
2017-03-05 21:16:21 -05:00
778a79b8ee
Fix typos in examples folder
2017-03-05 21:10:33 -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remove outdated log files, too.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
3af4b3c28c
Merge pull request #337 from ohenrich/user-cgdna
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Added source code and documentation for USER-CGDNA
2017-01-18 11:31:35 -07:00
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
1b9e50c8cb
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
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USER-DPD: fix a typo in the DPD-H example input; update reference output.
2017-01-17 09:08:14 -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
8360e70f4e
update USER-CGDNA examples to follow LAMMPS style
2017-01-13 18:56:45 -05:00
96259ea2d2
Added source code and documentation for USER-CGDNA
2017-01-13 13:36:54 +00:00
d06688bb91
USER-DPD: fix a typo in the DPD-H example input; update reference output.
2017-01-10 12:11:20 -05:00
c301d70333
USER-DPD: update example input and output (see commits 3faa57 and eff7238)
2016-12-22 17:32:41 -05:00
ba96fcc15a
USER-DPD: update reference output to reflect changes from commit eff7238
2016-12-22 16:21:05 -05:00
647c6f00ce
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into collected-updates-and-bugfixes
2016-11-22 14:51:19 -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
ff0441ac16
Merge pull request #286 from akohlmey/small-fixes-and-updates
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Collected small fixes and updates
2016-11-22 08:49:46 -07:00
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
635f3ce128
synchronize USER-SMD examples with code
2016-11-18 08:09:24 -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
