e01e90eb96
workaround for double free issue when using USER-COLVARS with lammps code loaded as shared library into a standalone executable
2016-10-08 10:45:22 -04:00
9507a786f0
USER-DPD: whitespace and indentation fixes
2016-10-07 15:59:47 -04:00
e27ed6c94a
USER-DPD: Added support to use VV integrator with USER-DPD if desired.
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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
615a2da044
Migrate changes from GRANULAR to USER-OMP
2016-10-06 21:48:06 -04:00
54fc194e5b
Merge pull request #199 from akohlmey/small-changes
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Collected small changes and bugfixes
2016-10-06 15:49:24 -06:00
b3d2fb91bb
new fix wall/gran/region command, REBO bug fix, new example log files
2016-10-06 15:47:41 -06:00
19984c9bd1
Revert "bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS"
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This reverts commit 83bcdb6a50
2016-10-06 17:23:10 -04:00
f92618a33b
Revert "bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)"
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This reverts commit 4921dc18a0
2016-10-06 17:21:38 -04:00
887981cfaa
bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)
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this closes #182
(cherry picked from commit 4921dc18a0
2016-10-06 17:20:22 -04:00
c213457550
Merge pull request #197 from giacomofiorin/colvars_2016-10-05
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Colvars 2016-10-05
2016-10-06 13:02:52 -06:00
60a031ebac
Merge branch 'USER-DPD_pair_exp6_rx_mathfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
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This closes #201
2016-10-06 14:28:08 -04:00
27e76a70b9
Merge branch 'USER-DPD_hybrid_atom_bugfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
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This closes #200
2016-10-06 14:27:27 -04:00
e1e9a5c126
USER-DPD: math corrections in pair_exp6_rx.cpp (by Jim Larentzos)
2016-10-06 13:49:47 -04:00
d31121b18c
USER-DPD: bugfix in unpack_comm_hybrid(); now works with hybrid atom style
2016-10-06 13:21:27 -04:00
83bcdb6a50
bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
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this closes #56
2016-10-06 11:27:18 -04:00
4921dc18a0
bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)
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this closes #182
2016-10-06 10:47:08 -04:00
f9f955d5b5
update include statement format
2016-10-05 22:34:44 -04:00
969d3cf4b0
Colvars update: make ABF check that the colvar isn't using already subtractAppliedForce
2016-10-05 18:25:40 -04:00
02bfa898ee
adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
2016-10-05 15:46:20 -06:00
030df745bc
Merge pull request #193 from akohlmey/eam-bugfix
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bugfix for eam/alloy/omp and eam/fs/omp
2016-10-05 10:54:36 -06:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
4381db846b
correct the bug discovered by stan due to uninitialized scale factors for eam/alloy/omp and eam/fs/omp
2016-10-04 14:33:26 -04:00
11c2892e54
Merge branch 'restrict-weights-and-weight-factors' of https://github.com/akohlmey/lammps
2016-10-04 09:49:09 -06:00
e079362776
Merge pull request #190 from akohlmey/small-bufixes-and-enhancements
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Small bufixes and enhancements
2016-10-03 17:58:36 -06:00
c3ff8812b3
added XOR operator to variable command
2016-10-03 17:57:33 -06:00
114926a488
Merge branch 'master' into new-neighbor
2016-10-02 00:26:56 -04:00
a3e05a2bac
permission cleanup
2016-10-01 06:34:45 -04:00
035279de87
correct logic bug in bufix for fix tmd
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(cherry picked from commit 267c1ec957
2016-10-01 06:26:52 -04:00
91edee2530
Merge pull request #186 from akohlmey/small-bugfixes
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Collected small bugfixes and enhancements
2016-09-30 09:20:25 -06:00
b9d0f96a19
change purge target in Makefile, also fixed one issue with Make.py
2016-09-30 09:17:55 -06:00
d45e333f7c
restrict choice of weight factors and guarantee that weights are >= 0.001
2016-09-30 11:11:32 -04:00
5bb85b482d
remove unused variable
2016-09-30 09:38:50 -04:00
d4b074d85b
enable dynamic groups for fix dt/reset
2016-09-30 09:09:44 -04:00
cb7bd2799e
flag header as C++ to emacs
2016-09-30 07:39:45 -04:00
0eeb240730
whitespace cleanup, fix bug in looking for empty strings, improve read performance and handling of comments
2016-09-30 07:22:47 -04:00
5eb9dd0c5d
Merge branch 'master' into new-neighbor
2016-09-29 23:14:28 -04:00
c88acc9613
make reader for target geometry file more resilient
2016-09-29 22:59:46 -04:00
a315dcda9b
remove dead code
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(cherry picked from commit 7f0994aac0
2016-09-29 15:13:46 -04:00
f6c77c3aba
support dynamic groups with run style respa
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(cherry picked from commit b7baa1680d
2016-09-29 15:13:46 -04:00
596b260f5d
Merge pull request #45 from akohlmey/small-bugfixes
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Small bugfixes
2016-09-28 16:36:04 -06:00
446e7e7369
patch for allowing prd command to work with sorted atoms
2016-09-28 16:33:30 -06:00
8c1d0031c9
correct typo in Make.py
2016-09-27 18:20:06 -04:00
1adf3858a9
correct bug and synchronize fix addforce respa level init with other fixes
2016-09-27 17:36:02 -04:00
35705217f4
enable multi-processor NEB replicas
2016-09-27 15:34:08 -06:00
9a2f738673
sync with SVN
2016-09-27 15:32:57 -06:00
f9c2049724
need to ignore new fix cmap sources
2016-09-27 17:12:17 -04:00
e1c6b6b7d1
correctly handle exceptions raised from subprocess module
2016-09-27 17:01:45 -04:00
f9677e6d7b
released version of weighted balancing
2016-09-27 10:52:27 -06:00
2af5c75f42
correct issue from merge
2016-09-26 18:32:01 -04:00
158599fca2
Merge branch 'balance2' into weighted-balancing
2016-09-26 18:25:36 -04:00
