2ef713ea1b
restore incorrect change due to spell checking in fix imd
2017-03-08 16:40:16 -05:00
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
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
8a0e44db83
updated documentation and ev_tally
2017-03-01 16:13:44 +01:00
3605208a45
add a few more missing details for integrating pair style kolmogorov/crespi/z
2017-02-28 11:16:27 -05:00
323570c920
added jpg for kolmogorov-crespi-z equations and fixed hybrid/overlay check in source
2017-02-28 15:39:01 +01:00
df13a7a003
email added
2017-02-28 15:12:35 +01:00
a1b40b902d
Added Kolmogorov-Crespi potential
2017-02-28 14:59:13 +01:00
a18b4ef4b0
update AGNI potential for Al, reference runs and output and citation
2017-02-24 15:33:13 -05:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
0068ef5616
added molecule option to compute group/group command
2017-02-10 09:25:32 -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
83408b195f
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
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Bugfix in the fix_ipi initialization - prevents multiple open_socket calls
2017-01-17 09:14:03 -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
f3a82f454e
Included a flag to prevent multiple open_socket calls if run is included multiple times in the LAMMPS input
2017-01-16 08:42:23 +01:00
5821fe8dd5
correct out-of-bounds accesses
2017-01-14 17:06:23 -05:00
e8e03dd440
Updated the reference for the flow/gauss method, the new reference is much more comprehensive
2017-01-12 23:44:33 -05:00
94c4f8fe5f
add authorship attribution
2016-12-28 17:03:37 -05:00
aa146e9b38
Moved fix_nvk to USER-MISC, updated documentation to reflect move
2016-12-28 19:06:35 +01:00
789e62388f
simplify code
2016-11-29 09:03:53 -05:00
7d098bff90
update format
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(cherry picked from commit 2597185afb
2016-11-29 09:01:36 -05:00
1d970d3cdf
dihedral_nharmonic: added writing coefficient by write_data
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(cherry picked from commit 618f5c6aa5
2016-11-29 09:01:36 -05:00
5ff5bc2a6c
avoid issues detected by coverity scan
2016-11-28 21:34:35 -05:00
df46b9aa38
rename compute pressure/grem to compute PRESSURE/GREM
2016-11-22 15:25:59 -05:00
41907d3110
Merge pull request #285 from akohlmey/fix-ipi-update
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update for fix ipi from michele ceriotti
2016-11-22 08:48:27 -07:00
b95f255af4
small changes to temper/grem commands
2016-11-22 08:47:44 -07:00
d7b542101a
Merge pull request #283 from akohlmey/grem-feature
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gREM generalized replica exchange feature for USER-MISC
2016-11-22 08:15:35 -07:00
0ffa50f8e8
tweaked author syntax
2016-11-22 08:15:13 -07:00
7893215964
small comment/whitespace tweak
2016-11-21 12:46:43 -05:00
dab232c542
modified temper_grem name to fit conventions, re-ran example to match
2016-11-21 12:02:17 -05:00
87a5a35bad
A tiny bugfix for the reset flag, and a brief explanation of the changes
2016-11-20 00:44:23 +01:00
176cde8ed3
minor cleanups
2016-11-18 15:36:38 -05:00
2862c20815
Merge branch 'master' into grem-feature
2016-11-18 14:51:46 -05:00
c78914e7b3
update for fix ipi from michele ceriotti
2016-11-18 09:21:50 -05:00
25d7be5f3d
compute pressure doc change
2016-11-17 16:11:30 -07:00
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
19ac9d2959
turned off dev mode by default in temper_grem
2016-11-17 09:31:07 -05:00
07e46b797a
added internal tempering in grem with example
2016-11-16 20:27:14 -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
f617993944
need to apply fix_modify already in fix grem constructor
2016-11-16 13:52:27 -05:00
705f66aaee
remove superfluous code
2016-11-16 13:24:41 -05:00
e57ae1ce3f
compute scaled kinetic energy tensor without destroying the original data
2016-11-16 12:45:13 -05:00
950442b8b1
added check for nvt vs npt, enabled nvt simulation with fix_grem
2016-11-15 21:53:28 -05:00
0c25f3b1d6
whitespace cleanup
2016-11-13 23:20:09 -05:00
14c7cf4197
retrieve target temperature and pressure from fix npt. add sanity checks.
2016-11-13 23:18:59 -05:00
09544d0698
bugfix for compute pressure/grem: must make a copy of argument strings
2016-11-13 19:19:52 -05:00
20daf82463
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
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The following changes were made:
- the modifications to compute pressure were transferred to a derived class compute pressure/grem
- fix scaleforce was renamed to fix grem
- identifying the grem fix was simplified as fix grem passes an additional argument to compute pressure/grem
- dead code was removed in both files
- checking of arguments was tightened
2016-11-13 18:44:10 -05:00
