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04f5eadcf1
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added LAST option to dump_modify thresh, more restart info printed out to screen
patch_11Oct2016
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2016-10-11 12:39:52 -06:00 |
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e70d530c46
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Merge pull request #203 from rbberger/txt2rst-external-link-fix
txt2rst external link fix
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2016-10-10 13:59:27 -06:00 |
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ed8cc82713
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Merge pull request #211 from akohlmey/add-respa-to-fix-flow-gauss
Add respa support to fix flow/gauss
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2016-10-10 13:59:01 -06:00 |
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27dac02466
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Merge pull request #209 from akohlmey/static-double-deallocation-workaround
workaround for double free issue when using USER-COLVARS with with lammps python wrapper and python package
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2016-10-10 13:58:16 -06:00 |
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467bcad0a0
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Merge pull request #204 from rbberger/fix-user-omp
Migrate changes from GRANULAR to USER-OMP
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2016-10-10 13:57:37 -06:00 |
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144e6a8091
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whitespace cleanup
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2016-10-10 09:40:09 -04:00 |
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72ac073412
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edited documentation
(cherry picked from commit eff14c74b0)
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2016-10-10 09:38:54 -04:00 |
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49c45ab03b
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edited documentation
(cherry picked from commit fd560889c3)
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2016-10-10 09:38:53 -04:00 |
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c2cd439944
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first draft of documentation for respa
(cherry picked from commit d7dcbcfbd9)
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2016-10-10 09:38:53 -04:00 |
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e96ebb29bc
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adjusted default respa level to be outermost
(cherry picked from commit 7fc4d46a41)
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2016-10-10 09:38:53 -04:00 |
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3ce178d43f
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now understand how respa works in lammps
(cherry picked from commit c829027e83)
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2016-10-10 09:38:52 -04:00 |
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23781d6ec9
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added respa to fix_flow_gauss, not fully understood yet
(cherry picked from commit 8d9737b04d)
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2016-10-10 09:38:52 -04:00 |
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fca6d721c0
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completed synchronization with non-threaded version
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2016-10-10 09:16:21 -04:00 |
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dd192ca7ea
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whitespace cleanup
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2016-10-10 09:15:42 -04:00 |
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683689c808
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revert to previous style conventions for size_t constants
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2016-10-08 11:00:23 -04:00 |
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e01e90eb96
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workaround for double free issue when using USER-COLVARS with lammps code loaded as shared library into a standalone executable
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2016-10-08 10:45:22 -04:00 |
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615a2da044
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Migrate changes from GRANULAR to USER-OMP
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2016-10-06 21:48:06 -04:00 |
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7f3a7c5cbe
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Fix broken link
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2016-10-06 20:33:24 -04:00 |
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e78b4267b7
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Fix issue with external links containing anchors
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2016-10-06 20:29:07 -04:00 |
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e9fed80928
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Merge pull request #202 from akohlmey/doc-formatting-fixes
collected documentation updates and corrections from LAMMPS-ICMS
patch_6Oct2016
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2016-10-06 15:49:44 -06:00 |
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54fc194e5b
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Merge pull request #199 from akohlmey/small-changes
Collected small changes and bugfixes
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2016-10-06 15:49:24 -06:00 |
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b3d2fb91bb
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new fix wall/gran/region command, REBO bug fix, new example log files
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2016-10-06 15:47:41 -06:00 |
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19984c9bd1
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Revert "bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS"
This reverts commit 83bcdb6a50.
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2016-10-06 17:23:10 -04:00 |
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f92618a33b
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Revert "bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)"
This reverts commit 4921dc18a0.
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2016-10-06 17:21:38 -04:00 |
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0b5d71537a
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collected documentation updates and corrections from LAMMPS-ICMS
fixes formatting issues due to tabs, permission issues and
a few typos and badly worded text.
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2016-10-06 15:48:18 -04:00 |
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c213457550
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Merge pull request #197 from giacomofiorin/colvars_2016-10-05
Colvars 2016-10-05
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2016-10-06 13:02:52 -06:00 |
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0f45cd61a5
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Merge pull request #196 from akohlmey/charmm-cmap-updates
Some more cmap-related updates for ch2lmp
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2016-10-06 13:02:27 -06:00 |
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493873fb93
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clean up doc src
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2016-10-06 13:00:46 -06:00 |
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60a031ebac
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Merge branch 'USER-DPD_pair_exp6_rx_mathfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
This closes #201
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2016-10-06 14:28:08 -04:00 |
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27e76a70b9
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Merge branch 'USER-DPD_hybrid_atom_bugfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
This closes #200
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2016-10-06 14:27:27 -04:00 |
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e1e9a5c126
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USER-DPD: math corrections in pair_exp6_rx.cpp (by Jim Larentzos)
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2016-10-06 13:49:47 -04:00 |
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d31121b18c
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USER-DPD: bugfix in unpack_comm_hybrid(); now works with hybrid atom style
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2016-10-06 13:21:27 -04:00 |
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0853cdbe6f
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update reference data files for updated/corrected clayff parameters
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2016-10-06 11:47:08 -04:00 |
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83bcdb6a50
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bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
this closes #56
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2016-10-06 11:27:18 -04:00 |
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22ce671804
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improved whitespace handling in msi2lmp for force fields and topologies
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2016-10-06 11:16:59 -04:00 |
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4921dc18a0
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bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)
this closes #182
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2016-10-06 10:47:08 -04:00 |
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d133167bf6
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Merge branch 'master' of https://github.com/albapa/lammps into small-changes
USER-QUIP related improvements from github user albapa. This closes #198
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2016-10-06 09:32:50 -04:00 |
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8ea063378e
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add NETCDF libs (as defined in QUIP) to the linking line if QUIP was built with NETCDF support
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2016-10-06 12:16:25 +01:00 |
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fd16118cbb
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removed dump_modify command
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2016-10-06 12:02:41 +01:00 |
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f9f955d5b5
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update include statement format
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2016-10-05 22:34:44 -04:00 |
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d7d321a512
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some more updates to the README file to reflect the inclusion of the CMAP example and renamed file names
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2016-10-05 18:41:45 -04:00 |
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8809a603fb
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Colvars update: issue a warning that cannot be ignored regarding total forces
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2016-10-05 18:26:21 -04:00 |
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969d3cf4b0
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Colvars update: make ABF check that the colvar isn't using already subtractAppliedForce
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2016-10-05 18:25:40 -04:00 |
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326fdf2cf1
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added 1GB1 example from Robert Latour and update 1AC7 example files
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2016-10-05 18:20:09 -04:00 |
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f32819dd10
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added tweak to write out the command line used for the conversion to the beginning of the LAMMPS input
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2016-10-05 18:13:46 -04:00 |
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c07a01c661
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import updated README file for charmm2lammps.pl with CMAP support
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2016-10-05 18:11:52 -04:00 |
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02bfa898ee
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adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
patch_5Oct2016
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2016-10-05 15:46:20 -06:00 |
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030df745bc
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Merge pull request #193 from akohlmey/eam-bugfix
bugfix for eam/alloy/omp and eam/fs/omp
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2016-10-05 10:54:36 -06:00 |
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6a97211932
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Merge pull request #192 from rbberger/python-interface-bugfix
Revert type checking commit from July
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2016-10-05 10:54:08 -06:00 |
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c46be7db62
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changes to imbalance weight factors
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2016-10-05 10:33:39 -06:00 |
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