d8bc590aaf
Merge pull request #327 from stanmoore1/kokkos_lib_update
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Updating Kokkos lib
2017-01-17 09:04:12 -07:00
aaa7dca21b
Makefile.lammps.gfortran
2017-01-12 17:13:02 -07:00
6bd17be454
Makefile.lammps.gfortran
2017-01-12 16:58:27 -07:00
f51ddf8450
Makefile.lammps.gfortran
2017-01-12 13:50:02 -07:00
7162cafdf5
Squelching output from Makefile
2017-01-10 14:46:30 -07:00
ee9e7cfbd5
Fixing Kokkos CUDA Makefile issue
2017-01-10 13:22:36 -07:00
7839c335da
Fixing compile error with Kokkos CUDA Makefiles
2017-01-10 13:05:00 -07:00
1f6cfb1b31
Makefile.lammps.gfortran changed
2017-01-10 10:56:31 -07:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
9250a55923
Adding enable_lambda to KOKKOS_CUDA_OPTIONS
2017-01-09 12:24:30 -07:00
a9f0b7d523
Updating Kokkos lib
2017-01-09 10:39:46 -07:00
967cdd947e
cleanup
2017-01-05 15:37:01 -07:00
b0263e87bb
Fix missing force with extended-Lagrangian mass
2016-12-27 17:16:32 -05:00
f553e230db
Update Colvars library to version 2016-12-22
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Significant code cleanup and several fixes (walls + extended Lagrangian)
New harmonicWalls bias to apply confining boundaries with time-dependent force
constant & integration
2016-12-27 13:17:34 -05:00
6ab716164b
Fix seg fault for gyration collective variable
2016-12-27 13:17:02 -05:00
7a45c72b97
Allow extended Lagrangian on non-scalar collective variables
2016-12-27 12:35:30 -05:00
fe99fc287d
changes in fix_latte
2016-11-28 15:29:37 -07:00
f040f15218
changes in latte makefile for lattelib and README
2016-11-14 16:11:12 -07:00
f3d6ecf07b
changes for lattelib
2016-11-14 07:58:47 -07:00
6f23f6535c
initial dummy version of fix_latte.cpp
2016-11-09 13:48:11 -07:00
182141b850
Make SMP parallelism for Colvars optional
2016-10-24 17:13:34 -04:00
e02505c8cc
Add ensemble-biased metadynamics (Fabrizio Marinelli, NIH)
2016-10-24 17:11:09 -04:00
be2d155cef
Minor changes and fixes not relevant to LAMMPS
2016-10-24 17:10:52 -04:00
c243093980
Fix wall forces and subtractAppliedForce for extended-Lagrangian ABF
2016-10-24 17:05:47 -04:00
ad57a17f48
Add C-linkage wrapper for colvarscript (useful with ctypes)
2016-10-24 16:48:20 -04:00
019bc0ba0b
fix typos in Makefile.lammps for NetCDF support
2016-10-19 07:39:03 -04:00
27796b431e
avoid distracting error output
2016-10-18 15:32:20 -04:00
2b47fa6653
update Makefile.lammps and add README according to suggestions by lars pastewka
2016-10-18 15:05:30 -04:00
4502d3276b
updated Makefile.lammps for NetCDF support based on suggestions from lars pastewka
2016-10-18 14:45:06 -04:00
ecb03dd2df
import lammps-netcdf code as USER-NC-DUMP package
2016-10-11 23:03:18 -04:00
683689c808
revert to previous style conventions for size_t constants
2016-10-08 11:00:23 -04:00
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
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
8ea063378e
add NETCDF libs (as defined in QUIP) to the linking line if QUIP was built with NETCDF support
2016-10-06 12:16:25 +01:00
8809a603fb
Colvars update: issue a warning that cannot be ignored regarding total forces
2016-10-05 18:26:21 -04:00
969d3cf4b0
Colvars update: make ABF check that the colvar isn't using already subtractAppliedForce
2016-10-05 18:25:40 -04:00
03766dbda7
apply bugfix for MEAM provided by Wolfgang Verestek on lammps-users
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this closes lammps/#188
2016-10-03 16:28:59 -04:00
a3e05a2bac
permission cleanup
2016-10-01 06:34:45 -04:00
6d200061ca
update colvars library to version 2016-09-30
2016-09-30 08:15:44 -04:00
5b2becd09b
Merge branch 'integration' into new-master
2016-09-29 10:37:09 -04:00
484122b8b6
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15592 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-16 19:21:34 +00:00
9637a5b530
colvars bugfix. updates colvars library to version 2016-09-14
2016-09-15 19:44:26 -04:00
14bed44743
ignore Makefile.lammps in lib tree
2016-09-13 09:36:48 -04:00
18cacb8e1d
ignore *.mod generated by fortran compilers
2016-09-13 09:36:19 -04:00
b190abea39
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-08 20:20:32 +00:00
07e55ef61e
Merge pull request #22 from akohlmey/colvars-update
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accumulated colvars library update and lib "make clean" improvement
2016-09-08 14:14:49 -06:00
236ebf7fab
Kokkos lib update
2016-09-08 13:56:18 -06:00
3a74ccffa2
update colvars library to version 2016-09-03
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(cherry picked from commit 4181f5ac9d
2016-09-06 21:28:59 -04:00
c8cfd53c1b
adjust makefiles in lib tree, so they don't return an error exit code on "make clean" targets.
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(cherry picked from commit 4117218ca3
2016-09-06 21:28:55 -04:00
16607a0132
update colvars library to version 2016-08-19
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(cherry picked from commit c67326be6d
2016-09-06 21:27:46 -04:00
