b0ddabbcde
update examples for fix filter/corotate to comply with new CHARMM restrictions
2017-06-22 00:19:21 -04:00
0a6b3f8790
Merge pull request #527 from dstelter92/master
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Added compute_scalar to fix_grem
2017-06-15 08:54:22 -06:00
e7634a44f4
updated thermo_modify in example
2017-06-14 13:11:54 -04:00
3214d639aa
removed unneeded .gitignore
2017-06-14 12:26:52 -04:00
0ad66ecb89
Added compute_scalar to fix_grem for easier output managment, updated example to show use
2017-06-14 12:18:22 -04:00
2b3c124e61
add example input for compute cnp/atom
2017-05-31 00:43:53 -04:00
35e92733e9
import multi-element compatible pair style edip as edip/multi
2017-05-16 17:40:59 -04:00
7c3b8e014c
rename some USER/misc dirs
2017-05-11 10:15:28 -06:00
deff6ffaac
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
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Meam spline multicomponent
2017-05-11 09:22:25 -06:00
d0da0639f0
add a couple of simple example single/multi-elment inputs for meam/spline pair styles
2017-05-09 15:51:59 -04:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
568b67eee9
include citation for reference paper into pair style momb
2017-03-23 12:00:53 -04:00
865b41e201
make pair style momb example follow LAMMPS conventions more closely
2017-03-23 11:50:10 -04:00
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
1075be7eca
rename zhou to momb in examples
2017-03-23 10:18:15 -04:00
43f27250b5
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
2017-03-22 14:05:16 -04:00
5c39dfd740
re-ran example with fixed exchanges
2017-03-20 09:22:09 -04:00
d04ea8653d
add examples for pair_zhou
2017-03-18 21:21:25 -04:00
bed288339e
simplify and shorten examples for fix filter/corotate and combine into a single folder
2017-03-16 15:02:50 -04:00
c3ce3747e0
Added fix filter/corotate.
2017-03-15 11:34:01 +01:00
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
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
