Diffusion lammps (master) History

lammps/lib
master98713680ec1bd3adf1573bb…

May 17 2017

added alternative linking line for intel mkl
98713680ec1b
·Christian Negre on May 17 2017, 19:36.

Mar 9 2017

Makefile.lammps.gfortran for latte
3298c379821d
·Christian Negre on Mar 9 2017, 22:30.

Feb 24 2017

min latte partially fixed
2dcbc805ba62
·Christian Negre on Feb 24 2017, 02:20.

Jan 19 2017

Makefile for latte_dev
6d47cf350c52
·Christian Negre on Jan 19 2017, 23:42.

Jan 13 2017

Makefile.lammps.gfortran
aaa7dca21bfa
·Christian Negre on Jan 13 2017, 01:13.
Makefile.lammps.gfortran
6bd17be454d2
·Christian Negre on Jan 13 2017, 00:58.

Jan 12 2017

Makefile.lammps.gfortran
f51ddf8450a0
·Christian Negre on Jan 12 2017, 21:50.

Jan 10 2017

Makefile.lammps.gfortran changed
1f6cfb1b3179
·Christian Negre on Jan 10 2017, 18:56.

Jan 5 2017

cleanup
967cdd947ef9
·Christian Negre on Jan 5 2017, 23:37.

Nov 28 2016

changes in fix_latte
fe99fc287d2f
·Christian Negre on Nov 28 2016, 23:29.

Nov 15 2016

changes in latte makefile for lattelib and README
f040f15218d2
·Christian Negre on Nov 15 2016, 00:11.

Nov 14 2016

changes for lattelib
f3d6ecf07be3
·Christian Negre on Nov 14 2016, 15:58.

Nov 9 2016

initial dummy version of fix_latte.cpp
6f23f6535ce0
·Steve Plimpton on Nov 9 2016, 21:48.

Oct 24 2016

Make SMP parallelism for Colvars optional
182141b85005
·Giacomo Fiorin on Oct 24 2016, 23:13.
Add ensemble-biased metadynamics (Fabrizio Marinelli, NIH)
e02505c8cc33
·Giacomo Fiorin on Oct 24 2016, 23:11.
Minor changes and fixes not relevant to LAMMPS
be2d155cef25
·Giacomo Fiorin on Oct 24 2016, 23:10.
Fix wall forces and subtractAppliedForce for extended-Lagrangian ABF
c2430939809e
·Giacomo Fiorin on Oct 24 2016, 23:05.
Add C-linkage wrapper for colvarscript (useful with ctypes)
ad57a17f48c8
·Giacomo Fiorin on Oct 24 2016, 22:48.

Oct 19 2016

fix typos in Makefile.lammps for NetCDF support
019bc0ba0be2
·Axel Kohlmeyer on Oct 19 2016, 13:39.

Oct 18 2016

avoid distracting error output
27796b431ee5
·Axel Kohlmeyer on Oct 18 2016, 21:32.
update Makefile.lammps and add README according to suggestions by lars pastewka
2b47fa66533e
·Axel Kohlmeyer on Oct 18 2016, 21:05.
updated Makefile.lammps for NetCDF support based on suggestions from lars…
4502d3276be4
·Axel Kohlmeyer on Oct 18 2016, 20:45.

Oct 12 2016

import lammps-netcdf code as USER-NC-DUMP package
ecb03dd2dfda
·Axel Kohlmeyer on Oct 12 2016, 05:03.

Oct 8 2016

revert to previous style conventions for size_t constants
683689c80807
·Axel Kohlmeyer on Oct 8 2016, 17:00.
workaround for double free issue when using USER-COLVARS with lammps code…
e01e90eb965c
·Axel Kohlmeyer on Oct 8 2016, 16:45.

Oct 6 2016

Merge pull request #199 from akohlmey/small-changes
54fc194e5b33
·sjplimp / GitHub on Oct 6 2016, 23:49.
add NETCDF libs (as defined in QUIP) to the linking line if QUIP was built with…
8ea063378eac
·A Bartok-Partay on Oct 6 2016, 13:16.
Colvars update: issue a warning that cannot be ignored regarding total forces
8809a603fb2d
·Giacomo Fiorin on Oct 6 2016, 00:26.
Colvars update: make ABF check that the colvar isn't using already…
969d3cf4b0c4
·Giacomo Fiorin on Oct 6 2016, 00:25.

Oct 3 2016

apply bugfix for MEAM provided by Wolfgang Verestek on lammps-users
03766dbda76f
·Axel Kohlmeyer on Oct 3 2016, 22:28.

Oct 1 2016

permission cleanup
a3e05a2bac7d
·Axel Kohlmeyer on Oct 1 2016, 12:34.

Sep 30 2016

update colvars library to version 2016-09-30
6d200061ca64
·Axel Kohlmeyer on Sep 30 2016, 14:15.

Sep 29 2016

Merge branch 'integration' into new-master
5b2becd09b97
·Axel Kohlmeyer on Sep 29 2016, 16:37.

Sep 16 2016

sync with GH
484122b8b610
·sjplimp on Sep 16 2016, 21:21.
colvars bugfix. updates colvars library to version 2016-09-14
9637a5b5306f
·Axel Kohlmeyer on Sep 16 2016, 01:44.

Sep 13 2016

ignore Makefile.lammps in lib tree
14bed44743d6
·Axel Kohlmeyer on Sep 13 2016, 15:36.
ignore *.mod generated by fortran compilers
18cacb8e1dab
·Axel Kohlmeyer on Sep 13 2016, 15:36.

Sep 8 2016

sync with GH
b190abea390e
·sjplimp on Sep 8 2016, 22:20.
Merge pull request #22 from akohlmey/colvars-update
07e55ef61e7d
·sjplimp / GitHub on Sep 8 2016, 22:14.
Kokkos lib update
236ebf7fabbb
·Steve Plimpton on Sep 8 2016, 21:56.

Sep 7 2016

update colvars library to version 2016-09-03
3a74ccffa2ed
·Axel Kohlmeyer on Sep 7 2016, 03:28.
adjust makefiles in lib tree, so they don't return an error exit code on "make…
c8cfd53c1b86
·Axel Kohlmeyer on Sep 7 2016, 03:28.
update colvars library to version 2016-08-19
16607a0132d5
·Axel Kohlmeyer on Sep 7 2016, 03:27.
update colvars to version 2016-08-10
3b476d914f5e
·Axel Kohlmeyer on Sep 7 2016, 03:27.
update colvars to another set of changes from the upstream repo
977b9e542f5d
·Axel Kohlmeyer on Sep 7 2016, 03:27.
update colvars makefile dependencies
1b33d00785b9
·Axel Kohlmeyer on Sep 7 2016, 03:27.
suppress compiler warning
3d2e5d0a5031
·Axel Kohlmeyer on Sep 7 2016, 03:27.
update colvars to version 2016-08-10
ec2a6b9f0de3
·Axel Kohlmeyer on Sep 7 2016, 03:27.
update colvars library to version 2016-08-05
77620106a43e
·Axel Kohlmeyer on Sep 7 2016, 03:26.
Updating Kokkos lib
39be4185c40b
·stamoor on Sep 7 2016, 01:06.
Updating Kokkos lib
1ad033ec0c71
·stamoor on Sep 7 2016, 01:02.

Aug 31 2016

small bug fixes
083ff54c0c51
·sjplimp on Aug 31 2016, 22:26.
Merge branch 'small' into integration
4051aedf2c78
·Steve Plimpton on Aug 31 2016, 21:58.
sync with SVN
ec8b9e21dbb4
·Steve Plimpton on Aug 31 2016, 21:28.

Aug 30 2016

Removing aggressive_vectorization flag due to safety issue
dbaaf4dbbdb6
·stamoor on Aug 30 2016, 19:52.
avoid NaNs in MEAM
493613b49549
·Axel Kohlmeyer on Aug 30 2016, 12:54.

Aug 26 2016

removal of doc/html/_sources and minor sync with SVN
2beecd1e7351
·Steve Plimpton on Aug 26 2016, 19:34.
Changing default
cc4b2dd6ede6
·stamoor on Aug 26 2016, 17:50.