Diffusion lammps (lammm-master-deprecated) History

USER-COLVARS
lammm-master-deprecated9dd1fd29b218a2e2038d4a0…

Aug 13 2014

update colvars module from git repo.
5c41d0ef6283
·Axel Kohlmeyer on Aug 13 2014, 21:16.

Apr 18 2014

some more dead code removal. number of warnings getting small now
ee04f975b3da
·Axel Kohlmeyer on Apr 18 2014, 14:35.

Apr 17 2014

synchronize colvars library with github sources
424c8c98546e
·Axel Kohlmeyer on Apr 17 2014, 00:11.

Apr 16 2014

fix bug due to uninitialized variable in LAMMPS proxy class
b5340cc6f661
·Axel Kohlmeyer on Apr 16 2014, 23:54.
next batch of unused variable removal
9374001aadd4
·Axel Kohlmeyer on Apr 16 2014, 22:36.

Jan 19 2014

port USER-COLVARS to cleanly compile with -DLAMMPS_BIGBIG
c272e7bedcea
·Axel Kohlmeyer on Jan 19 2014, 06:53.

Jan 18 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
46e8e6c12078
·Axel Kohlmeyer on Jan 18 2014, 17:52.

Jan 17 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11256 f3b2605a-c512-4ea7…
cb1ad361fbf0
·sjplimp on Jan 17 2014, 22:17.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
a6ca3cab542c
·Axel Kohlmeyer on Jan 17 2014, 02:53.

Jan 14 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11243 f3b2605a-c512-4ea7…
a1ef01fc1ae2
·sjplimp on Jan 14 2014, 17:17.

Dec 16 2013

update colvars code to git version as of 2013-12-16
58c693abb681
·Axel Kohlmeyer on Dec 16 2013, 13:51.

Oct 10 2013

move write_dump into the main directory
78df47afa73d
·Axel Kohlmeyer on Oct 10 2013, 11:07.

Oct 9 2013

handle the case of dump modify options. split arguments with modify keyword
8f8545000c04
·Axel Kohlmeyer on Oct 9 2013, 21:46.

Aug 21 2013

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
3b06646a184a
·Axel Kohlmeyer on Aug 21 2013, 05:10.

Aug 19 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10591 f3b2605a-c512-4ea7…
cebda1c402f9
·sjplimp on Aug 19 2013, 18:27.

Aug 8 2013

Merge remote-tracking branch 'lammps-ro/master' into atc-merge
c931a450c093
·Axel Kohlmeyer on Aug 8 2013, 14:02.

Aug 6 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10549 f3b2605a-c512-4ea7…
79a2a93f9cd9
·sjplimp on Aug 6 2013, 19:30.

Jul 31 2013

make code compile again after merge of 14Aug2013 version
99be52f5ab4f
·Axel Kohlmeyer on Jul 31 2013, 16:30.

Jul 29 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10466 f3b2605a-c512-4ea7…
a2367f3cbab1
·sjplimp on Jul 29 2013, 19:32.

Jul 27 2013

include reference for colvars
7f22f5c5ca07
·Axel Kohlmeyer on Jul 27 2013, 13:25.
remove references to old-style citeme calls
bf68ab6e3bc4
·Axel Kohlmeyer on Jul 27 2013, 11:56.

Jul 23 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10295 f3b2605a-c512-4ea7…
196c284e00d6
·sjplimp on Jul 23 2013, 17:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10270 f3b2605a-c512-4ea7…
57da8e53df1b
·sjplimp on Jul 23 2013, 00:16.

Jul 22 2013

make output conform to colvar library conventions
24ad8092d5b4
·Axel Kohlmeyer on Jul 22 2013, 13:46.
update error docs
5c8cc08225ac
·Axel Kohlmeyer on Jul 22 2013, 07:01.

Jul 21 2013

cleaner logic for one-time initialization
063e4edfc5de
·Axel Kohlmeyer on Jul 21 2013, 20:20.
move one time initialization into a separate method
94335444f802
·Axel Kohlmeyer on Jul 21 2013, 15:47.

Jul 13 2013

remove unused variables
7887ffed73b3
·Axel Kohlmeyer on Jul 13 2013, 20:35.
remove no longer used variables
10eceb270cc6
·Axel Kohlmeyer on Jul 13 2013, 00:06.

Jul 6 2013

add reference for colvars module
66d1e036896d
·Axel Kohlmeyer on Jul 6 2013, 14:27.

Jul 5 2013

bugfix from jerome to fix bug reported by karthik kumar
8ede31a543b1
·Axel Kohlmeyer on Jul 5 2013, 19:54.

Jul 3 2013

fix colvars segfault bug with parallel runs
9cecdc860e23
·Axel Kohlmeyer on Jul 3 2013, 08:56.

Jun 28 2013

Merge remote branch 'lammps-ro/master' into lammps-icms
2b1e3a30bd1a
·Axel Kohlmeyer on Jun 28 2013, 13:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10126 f3b2605a-c512-4ea7…
cf667e892fb5
·sjplimp on Jun 28 2013, 01:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10121 f3b2605a-c512-4ea7…
040ec54ecd58
·sjplimp on Jun 28 2013, 00:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10120 f3b2605a-c512-4ea7…
738d90076211
·sjplimp on Jun 28 2013, 00:50.

Jun 27 2013

documentation update for colvars
a5d55a6f764a
·Axel Kohlmeyer on Jun 27 2013, 20:26.

Jun 23 2013

massive patch to flag non-numeric input
0e045500433f
·Axel Kohlmeyer on Jun 23 2013, 14:34.

Jun 19 2013

restore calls that were accidentally removed
516c2f98725c
·Axel Kohlmeyer on Jun 19 2013, 13:28.
since we use unwrapped coordinates, we must not compute the minimum image…
ab6a2a3d3083
·Axel Kohlmeyer on Jun 19 2013, 00:54.
elminate obsolete code
9ec60113f9d7
·Axel Kohlmeyer on Jun 19 2013, 00:51.
provide meaningful log message when re-initializing masses
6f48ddb24fb1
·Axel Kohlmeyer on Jun 19 2013, 00:51.
more changes to support late initialization of masses
7d444dcb714b
·Axel Kohlmeyer on Jun 19 2013, 00:22.

Jun 11 2013

small updates/corrections from giacomo
0567f76d4c67
·Axel Kohlmeyer on Jun 11 2013, 06:16.

Jun 10 2013

bugfix from giacomo
267262bc32f8
·Axel Kohlmeyer on Jun 10 2013, 21:25.

Jun 7 2013

update the readme in src/USER-COLVARS as well
22eb9e8f5d3b
·Axel Kohlmeyer on Jun 7 2013, 17:05.

Jun 5 2013

update of colvars library
77ed62b93ba1
·Axel Kohlmeyer on Jun 5 2013, 14:12.

Jun 1 2013

Merge remote branch 'lammps-ro/master' into lammps-icms
ce2b853e4a11
·Axel Kohlmeyer on Jun 1 2013, 13:53.

May 31 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9987 f3b2605a-c512-4ea7…
a5da3aa1ce77
·sjplimp on May 31 2013, 17:17.

May 30 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9948 f3b2605a-c512-4ea7…
8623d964ade4
·sjplimp on May 30 2013, 18:45.

May 28 2013

document errors and warnings from colvars fix
c959a0f978de
·Axel Kohlmeyer on May 28 2013, 10:30.
add check for atom map. move check for tags to init() method
c3cbec581da0
·Axel Kohlmeyer on May 28 2013, 10:30.

May 26 2013

properly handle keywords without argument as error
6c59b035b601
·Axel Kohlmeyer on May 26 2013, 23:09.
moved initialization to setup phase. more checks
a48e8ac0fb51
·Axel Kohlmeyer on May 26 2013, 22:02.
be more paranoid about automatic restart file name generation
2a6c84f74242
·Axel Kohlmeyer on May 26 2013, 15:59.

May 25 2013

add support to use lammps restart for colvars. use two step init.
c9f71fac0e71
·Axel Kohlmeyer on May 25 2013, 11:05.

May 24 2013

improvements to serialization/deserialization feature
2e722ce5df91
·Axel Kohlmeyer on May 24 2013, 15:14.

May 22 2013

partial implementation of using a restart string
cc4c798df7f5
·Axel Kohlmeyer on May 22 2013, 21:44.
implement a write_dump command
2b4ccce590d4
·Axel Kohlmeyer on May 22 2013, 16:07.

May 21 2013

support only a selected number of target in generic lib makefile. include debug…
035ec0845502
·Axel Kohlmeyer on May 21 2013, 17:46.

May 17 2013

support using arch specific object directories for libraries, so one can have…
46205c160793
·Axel Kohlmeyer on May 17 2013, 15:33.

May 13 2013

properly format index file
007a1d741c5e
·Axel Kohlmeyer on May 13 2013, 18:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9876 f3b2605a-c512-4ea7…
208a91224c84
·sjplimp on May 13 2013, 16:13.
Merge branch 'group2ndx' into lammps-icms
63759a1dfe38
·Axel Kohlmeyer on May 13 2013, 15:09.
whitespace fixups
e0d1dc6c6f86
·Axel Kohlmeyer on May 13 2013, 15:08.
remove some dead code
fbfb6b5194c3
·Axel Kohlmeyer on May 13 2013, 15:06.
fix comment text
13b8aed7e964
·Axel Kohlmeyer on May 13 2013, 14:20.
added implementation of group2ndx command
d9b5ec17e8dc
·Axel Kohlmeyer on May 13 2013, 14:20.

Apr 23 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9784 f3b2605a-c512-4ea7…
313bbf774be3
·sjplimp on Apr 23 2013, 21:03.
change default for fix colvars to use unwrapped coordinates.
65c9e32d2ee2
·Axel Kohlmeyer on Apr 23 2013, 11:40.

Apr 17 2013

enable unwrap flag on fix colvars command line
cd4e2499e096
·Axel Kohlmeyer on Apr 17 2013, 12:15.
add code to allow passing unwrapped coordinates to colvars library
3dc7452a87a8
·Axel Kohlmeyer on Apr 17 2013, 12:06.

Jan 25 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9321 f3b2605a-c512-4ea7…
8a00b0e000e6
·sjplimp on Jan 25 2013, 17:33.

Jun 20 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8360 f3b2605a-c512-4ea7…
4baf5cec9930
·sjplimp on Jun 20 2012, 20:06.

Jun 19 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8343 f3b2605a-c512-4ea7…
dc9431dcb221
·sjplimp on Jun 19 2012, 22:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8342 f3b2605a-c512-4ea7…
7b55b61abb74
·sjplimp on Jun 19 2012, 22:33.

Jun 7 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7…
ef9e70054573
·sjplimp on Jun 7 2012, 00:47.

May 23 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8165 f3b2605a-c512-4ea7…
5ea3c4d23a0a
·sjplimp on May 23 2012, 18:24.

lammps/src/USER-COLVARSlammm-master-deprecated9dd1fd29b218a2e2038d4a0…

Aug 13 2014

Apr 18 2014

Apr 17 2014

Apr 16 2014

Jan 19 2014

Jan 18 2014

Jan 17 2014

Jan 14 2014

Dec 16 2013

Oct 10 2013

Oct 9 2013

Aug 21 2013

Aug 19 2013

Aug 8 2013

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Jul 31 2013

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May 22 2013

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May 17 2013

May 13 2013

Apr 23 2013

Apr 17 2013

Jan 25 2013

Jun 20 2012

Jun 19 2012

Jun 7 2012

May 23 2012

lammps/src/USER-COLVARS
lammm-master-deprecated9dd1fd29b218a2e2038d4a0…