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
03b3834fe3
add documentation for pair style agni
2016-11-12 09:07:42 -05:00
d0124eac95
optimized data access and using approximate exponential for USER-OMP version
2016-11-12 08:36:27 -05:00
22fc92f9d8
use special ev_tally() function suitable for this kind of force compute
2016-11-11 18:32:55 -05:00
9cc0c8badd
error exit when requested element is not in potential file
2016-11-11 18:10:57 -05:00
9b0987d8c4
first complete implementation of AGNI pair style
2016-11-11 17:32:47 -05:00
e453adaf81
implemented parser for 1 element potential files
2016-11-11 15:53:37 -05:00
fdcabd7d1d
fix addtorque is compatible with dynamic groups
2016-11-11 09:01:18 -05:00
801111a7ab
dummy framework implementation for AGNI pair style
2016-11-10 15:00:36 -05:00
32e0a58343
Merge pull request #247 from akohlmey/bounds-error-with-code-line
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Propagate error error locations for a few more utility functions
2016-11-04 10:58:14 -06:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
7f3f5e8c38
Clean whitespace
2016-10-25 14:46:44 -04:00
f350500e69
Enable write_data
2016-10-25 14:43:12 -04:00
d7c77a419d
Enable write_data for dihedral_fourier
2016-10-25 14:36:18 -04:00
7b7cb297e6
add mixing for pair styles gauss and gauss/cut contributed by andrew jewett. also add support for write_data.
2016-10-18 22:26:47 -04:00
144e6a8091
whitespace cleanup
2016-10-10 09:40:09 -04:00
e96ebb29bc
adjusted default respa level to be outermost
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(cherry picked from commit 7fc4d46a41
2016-10-10 09:38:53 -04:00
3ce178d43f
now understand how respa works in lammps
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(cherry picked from commit c829027e83
2016-10-10 09:38:52 -04:00
23781d6ec9
added respa to fix_flow_gauss, not fully understood yet
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(cherry picked from commit 8d9737b04d
2016-10-10 09:38:52 -04:00
86d17a5784
Merge pull request #42 from akohlmey/redo-fix-ti-spring-fixes
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Redo fix ti/spring bugfixes and updates
2016-09-23 15:12:24 -06:00
b27179bbef
restore bugfixes and updates that were lost. flag time dependet. correct use of citeme.
2016-09-21 07:27:37 -04:00
