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remove outdated log files, too.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
2dcbc805ba
min latte partially fixed
2017-02-23 18:20:02 -07:00
429264a12b
Merge pull request #380 from hheenen/core_shell_documentation
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updated documentation and examples for coreshell
2017-02-21 15:50:53 -07:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
48070011d9
update names in example, too
2017-02-14 07:42:36 -05:00
6b923476b9
updated documentation and examples for coreshell
2017-02-14 13:14:22 +01:00
0068ef5616
added molecule option to compute group/group command
2017-02-10 09:25:32 -07:00
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
973bef4d45
Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements
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Coord atom orientorder atom enhancements
2017-01-17 09:11:45 -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
622d926849
adapt example inputs for TAD and PRD to the change in compute coord/atom
2017-01-10 13:41:35 -05:00
d06688bb91
USER-DPD: fix a typo in the DPD-H example input; update reference output.
2017-01-10 12:11:20 -05:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
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
073e8a0524
Merge pull request #276 from akohlmey/doc-updates
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Small bugfixes and updates
2016-11-17 09:02:27 -07:00
2535e44991
Merge pull request #271 from akohlmey/tersoff-modc
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pair style tersoff/mod/c
2016-11-17 09:00:52 -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
