0a2b78acb8
rather than adjusting the communication cutoff, we just print out the minimum value needed and error out
...
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
...
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
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
9789f047d7
USER-DPD: update the USER/dpd examples and their reference outputs
2016-10-07 15:55:35 -04:00
e27ed6c94a
USER-DPD: Added support to use VV integrator with USER-DPD if desired.
...
Includes documentation and examples.
NOTE: VV requires very small timesteps under isoenergetic conditions.
Consider using fix_shardlow instead, since this VV support is
primarily for comparison purposes.
2016-10-07 15:03:30 -04:00
fd16118cbb
removed dump_modify command
2016-10-06 12:02:41 +01:00
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
c80dad0028
new fix flow/gauss command
2016-08-27 16:25:01 -06:00
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
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
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
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
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
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
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
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
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
