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6ab716164b
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Fix seg fault for gyration collective variable
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2016-12-27 13:17:02 -05:00 |
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7a45c72b97
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Allow extended Lagrangian on non-scalar collective variables
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2016-12-27 12:35:30 -05:00 |
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fe99fc287d
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changes in fix_latte
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2016-11-28 15:29:37 -07:00 |
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f040f15218
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changes in latte makefile for lattelib and README
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2016-11-14 16:11:12 -07:00 |
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f3d6ecf07b
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changes for lattelib
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2016-11-14 07:58:47 -07:00 |
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6f23f6535c
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initial dummy version of fix_latte.cpp
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2016-11-09 13:48:11 -07:00 |
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182141b850
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Make SMP parallelism for Colvars optional
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2016-10-24 17:13:34 -04:00 |
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e02505c8cc
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Add ensemble-biased metadynamics (Fabrizio Marinelli, NIH)
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2016-10-24 17:11:09 -04:00 |
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be2d155cef
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Minor changes and fixes not relevant to LAMMPS
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2016-10-24 17:10:52 -04:00 |
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c243093980
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Fix wall forces and subtractAppliedForce for extended-Lagrangian ABF
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2016-10-24 17:05:47 -04:00 |
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ad57a17f48
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Add C-linkage wrapper for colvarscript (useful with ctypes)
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2016-10-24 16:48:20 -04:00 |
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019bc0ba0b
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fix typos in Makefile.lammps for NetCDF support
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2016-10-19 07:39:03 -04:00 |
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27796b431e
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avoid distracting error output
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2016-10-18 15:32:20 -04:00 |
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2b47fa6653
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update Makefile.lammps and add README according to suggestions by lars pastewka
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2016-10-18 15:05:30 -04:00 |
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4502d3276b
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updated Makefile.lammps for NetCDF support based on suggestions from lars pastewka
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2016-10-18 14:45:06 -04:00 |
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ecb03dd2df
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import lammps-netcdf code as USER-NC-DUMP package
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2016-10-11 23:03:18 -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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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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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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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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03766dbda7
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apply bugfix for MEAM provided by Wolfgang Verestek on lammps-users
this closes lammps/#188
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2016-10-03 16:28:59 -04:00 |
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a3e05a2bac
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permission cleanup
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2016-10-01 06:34:45 -04:00 |
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6d200061ca
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update colvars library to version 2016-09-30
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2016-09-30 08:15:44 -04:00 |
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5b2becd09b
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Merge branch 'integration' into new-master
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2016-09-29 10:37:09 -04:00 |
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484122b8b6
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sync with GH
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15592 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-16 19:21:34 +00:00 |
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9637a5b530
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colvars bugfix. updates colvars library to version 2016-09-14
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2016-09-15 19:44:26 -04:00 |
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14bed44743
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ignore Makefile.lammps in lib tree
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2016-09-13 09:36:48 -04:00 |
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18cacb8e1d
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ignore *.mod generated by fortran compilers
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2016-09-13 09:36:19 -04:00 |
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b190abea39
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sync with GH
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-08 20:20:32 +00:00 |
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07e55ef61e
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Merge pull request #22 from akohlmey/colvars-update
accumulated colvars library update and lib "make clean" improvement
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2016-09-08 14:14:49 -06:00 |
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236ebf7fab
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Kokkos lib update
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2016-09-08 13:56:18 -06:00 |
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3a74ccffa2
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update colvars library to version 2016-09-03
(cherry picked from commit 4181f5ac9d)
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2016-09-06 21:28:59 -04:00 |
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c8cfd53c1b
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adjust makefiles in lib tree, so they don't return an error exit code on "make clean" targets.
(cherry picked from commit 4117218ca3)
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2016-09-06 21:28:55 -04:00 |
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16607a0132
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update colvars library to version 2016-08-19
(cherry picked from commit c67326be6d)
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2016-09-06 21:27:46 -04:00 |
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3b476d914f
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update colvars to version 2016-08-10
(cherry picked from commit eba3ad9abb)
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2016-09-06 21:27:46 -04:00 |
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977b9e542f
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update colvars to another set of changes from the upstream repo
(cherry picked from commit cb816f8cba)
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2016-09-06 21:27:45 -04:00 |
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1b33d00785
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update colvars makefile dependencies
(cherry picked from commit df99a85930)
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2016-09-06 21:27:45 -04:00 |
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3d2e5d0a50
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suppress compiler warning
(cherry picked from commit 6f227e194e)
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2016-09-06 21:27:45 -04:00 |
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ec2a6b9f0d
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update colvars to version 2016-08-10
(cherry picked from commit f2ddf828e4)
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2016-09-06 21:27:41 -04:00 |
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77620106a4
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update colvars library to version 2016-08-05
(cherry picked from commit 459db2eb6b)
# Conflicts:
# doc/src/PDF/colvars-refman-lammps.pdf
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2016-09-06 21:26:50 -04:00 |
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39be4185c4
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Updating Kokkos lib
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15556 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-06 23:06:32 +00:00 |
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1ad033ec0c
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Updating Kokkos lib
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15555 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-06 23:02:50 +00:00 |
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083ff54c0c
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small bug fixes
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-31 20:26:15 +00:00 |
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4051aedf2c
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Merge branch 'small' into integration
Conflicts:
src/compute_omega_chunk.cpp
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2016-08-31 13:58:12 -06:00 |
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ec8b9e21db
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sync with SVN
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2016-08-31 13:28:26 -06:00 |
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dbaaf4dbbd
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Removing aggressive_vectorization flag due to safety issue
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15521 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-30 17:52:49 +00:00 |
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493613b495
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avoid NaNs in MEAM
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2016-08-30 06:54:36 -04:00 |
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2beecd1e73
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removal of doc/html/_sources and minor sync with SVN
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2016-08-26 11:34:37 -06:00 |
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