Diffusion lammps (runner) History

lammps/lib
runner

Nov 24 2016

Functional and robust, but slow
da035f544113
·junge on Nov 24 2016, 16:34.

Nov 22 2016

Forces correct! just need to correct ghosts now
c2e6ebe10955
·junge on Nov 22 2016, 00:51.

Nov 21 2016

slightly messed up state
3c030b5fdba0
·junge on Nov 21 2016, 18:16.

Nov 18 2016

unfunctional forces
ba6bee2443ea
·junge on Nov 18 2016, 16:38.

Nov 7 2016

mostly tested, ready to go main
775e8f3cc8f5
·branch: lammm-master-deprecated
·branch: lammm-master
·junge on Nov 7 2016, 11:33.

Nov 3 2016

Fixed handling of periodic ghost atoms
e9c79e2ccc41
·junge on Nov 3 2016, 15:45.

Oct 28 2016

Verified, yields identical results to pmd
54e59b9c658c
·junge on Oct 28 2016, 13:43.

Oct 27 2016

Runs without memory issues, not tested yet
b5ca9162c1f1
·junge on Oct 27 2016, 16:43.

Oct 26 2016

All module variables are now class members
b8881218030b
·junge on Oct 26 2016, 14:48.
Compiles, untested, no restart
7a23f3894a40
·junge on Oct 26 2016, 12:03.

Oct 24 2016

Now links (except mpi)
8bdd57215fa3
·junge on Oct 24 2016, 11:51.
unfunctional state
dadf60427b97
·junge on Oct 24 2016, 07:26.

Sep 17 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
6eca661e4a54
·Axel Kohlmeyer on Sep 17 2016, 13:38.

Sep 16 2016

sync with GH
484122b8b610
·sjplimp on Sep 16 2016, 21:21.
whitespace cleanup
d66493ca13c8
·Axel Kohlmeyer on Sep 16 2016, 16:36.

Sep 8 2016

sync with GH
b190abea390e
·sjplimp on Sep 8 2016, 22:20.

Sep 7 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
b0940dec80b5
·Axel Kohlmeyer on Sep 7 2016, 14:41.
Updating Kokkos lib
39be4185c40b
·stamoor on Sep 7 2016, 01:06.
Updating Kokkos lib
1ad033ec0c71
·stamoor on Sep 7 2016, 01:02.

Sep 6 2016

update colvars library to version 2016-09-03
4181f5ac9d72
·Axel Kohlmeyer on Sep 6 2016, 02:37.

Aug 31 2016

small bug fixes
083ff54c0c51
·sjplimp on Aug 31 2016, 22:26.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
a236af80eab5
·Axel Kohlmeyer on Aug 31 2016, 12:33.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ccb3c31b0e2a
·Axel Kohlmeyer on Aug 31 2016, 12:32.

Aug 30 2016

Removing aggressive_vectorization flag due to safety issue
dbaaf4dbbdb6
·stamoor on Aug 30 2016, 19:52.
adjust makefiles in lib tree, so they don't return an error exit code on "make…
4117218ca3f5
·Axel Kohlmeyer on Aug 30 2016, 17:40.
avoid NaNs in MEAM
ae31f9f4edd7
·Axel Kohlmeyer on Aug 30 2016, 12:56.

Aug 27 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
442fedb2a5fe
·Axel Kohlmeyer on Aug 27 2016, 16:34.

Aug 26 2016

Changing default
cc4b2dd6ede6
·stamoor on Aug 26 2016, 17:50.

Aug 23 2016

update colvars library to version 2016-08-19
c67326be6d93
·Axel Kohlmeyer on Aug 23 2016, 11:53.

Aug 13 2016

update colvars to version 2016-08-10
eba3ad9abb37
·Axel Kohlmeyer on Aug 13 2016, 13:24.

Aug 10 2016

update colvars to another set of changes from the upstream repo
cb816f8cba63
·Axel Kohlmeyer on Aug 10 2016, 15:35.
update colvars makefile dependencies
df99a85930a8
·Axel Kohlmeyer on Aug 10 2016, 15:13.
suppress compiler warning
6f227e194e1f
·Axel Kohlmeyer on Aug 10 2016, 15:12.
update colvars to version 2016-08-10
f2ddf828e485
·Axel Kohlmeyer on Aug 10 2016, 15:03.

Aug 7 2016

update colvars library to version 2016-08-05
459db2eb6b7b
·Axel Kohlmeyer on Aug 7 2016, 15:54.

Aug 3 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15430 f3b2605a-c512-4ea7…
efaa84a4eab8
·sjplimp on Aug 3 2016, 21:32.

Aug 2 2016

update to colvars library version 2016-08-01
81b83331090b
·Axel Kohlmeyer on Aug 2 2016, 21:17.

Jul 29 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15391 f3b2605a-c512-4ea7…
b8bf3ae5b0d7
·sjplimp on Jul 29 2016, 16:24.

Jul 27 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15371 f3b2605a-c512-4ea7…
ee24be38cbc3
·sjplimp on Jul 27 2016, 16:09.

Jul 25 2016

USER-QMMM enhancement from carlo cavazzoni that moves computation from MM to QM…
7ce10e8a9ebe
·Axel Kohlmeyer on Jul 25 2016, 12:46.

Jul 21 2016

avoid memory leak in case of incorrect input
17a8bd811d09
·Axel Kohlmeyer on Jul 21 2016, 23:16.
correct test for input value
d7fa3ba7185f
·Axel Kohlmeyer on Jul 21 2016, 15:50.
make sure to provide return values in functions requiring it.
34bb34893c27
·Axel Kohlmeyer on Jul 21 2016, 15:35.

Jul 16 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1c084bc4e517
·Axel Kohlmeyer on Jul 16 2016, 13:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15327 f3b2605a-c512-4ea7…
e6dc896b4979
·sjplimp on Jul 16 2016, 01:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15322 f3b2605a-c512-4ea7…
638b0db5359e
·sjplimp on Jul 16 2016, 00:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15320 f3b2605a-c512-4ea7…
c79a24c7ef7a
·sjplimp on Jul 16 2016, 00:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15319 f3b2605a-c512-4ea7…
12f3178e868d
·sjplimp on Jul 16 2016, 00:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15315 f3b2605a-c512-4ea7…
05398a68637a
·sjplimp on Jul 16 2016, 00:25.

Jul 13 2016

update README file for QM/MM library
1e59f6f1182d
·Axel Kohlmeyer on Jul 13 2016, 19:45.
include QM/MM lib folder makefile for intel compilers and MPI
f3047583bf19
·Axel Kohlmeyer on Jul 13 2016, 19:43.

Jul 12 2016

fix bug in assigning covalent radii for qm/mm. cleanups. more message tags
69194a748d14
·Axel Kohlmeyer on Jul 12 2016, 20:12.

Jul 8 2016

update lib/qmmm with files from carlo
cbfb07e1a3d1
·Axel Kohlmeyer on Jul 8 2016, 18:05.

Jul 7 2016

update colvars library to version 2016-07-05
d5beeb18db3b
·Axel Kohlmeyer on Jul 7 2016, 03:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15268 f3b2605a-c512-4ea7…
65c1e1640108
·sjplimp on Jul 7 2016, 01:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15267 f3b2605a-c512-4ea7…
fd27214f7d38
·sjplimp on Jul 7 2016, 01:26.

Jul 5 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15261 f3b2605a-c512-4ea7…
34f829c5acc3
·sjplimp on Jul 5 2016, 16:41.

Jul 2 2016

Fixed bugs with three-body gpu styles when the neighbor list's inum is zero (i.
b1bea249f194
·ndtrung on Jul 2 2016, 17:17.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
076464e41187
·Axel Kohlmeyer on Jul 2 2016, 12:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15249 f3b2605a-c512-4ea7…
a99c922a14c6
·sjplimp on Jul 2 2016, 01:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7…
9656958169df
·sjplimp on Jul 2 2016, 01:27.

Jul 1 2016

Fixed bugs with tersoff potentials for pair hybrid, which involve computing zeta
7b40957f4749
·ndtrung on Jul 1 2016, 04:30.

Jun 27 2016

remove USER-CUDA library
9484292b764e
·Axel Kohlmeyer on Jun 27 2016, 17:36.
update colvars library to 2016-06-23 version
f47a9e33e6dc
·Axel Kohlmeyer on Jun 27 2016, 17:33.

Jun 24 2016

remove trailing whitespace and replace tabs with spaces in gpu library and…
7c016aee735e
·Axel Kohlmeyer on Jun 24 2016, 19:59.
remove trailing whitespace in gpu library
b56bdd2d7bf3
·Axel Kohlmeyer on Jun 24 2016, 19:55.
include patch from trung that addresses issues when using manybody potentials…
bc8c50615c6d
·Axel Kohlmeyer on Jun 24 2016, 19:50.

Jun 18 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15200 f3b2605a-c512-4ea7…
2fcd26f6c41b
·sjplimp on Jun 18 2016, 01:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15199 f3b2605a-c512-4ea7…
e5fb28a6a092
·sjplimp on Jun 18 2016, 01:07.

Jun 17 2016

update colvars library to version 2016-06-14
da8b07b4f090
·Axel Kohlmeyer on Jun 17 2016, 14:30.

Jun 16 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15181 f3b2605a-c512-4ea7…
328224a2985c
·sjplimp on Jun 16 2016, 17:44.

Jun 15 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
66312fac551d
·Axel Kohlmeyer on Jun 15 2016, 12:19.

Jun 14 2016

Merge branch 'merge-pull-93' into lammps-icms
0d519f52089d
·Axel Kohlmeyer on Jun 14 2016, 18:03.
Removed mistake in previous CUDA 8.0 fix.
3f29578a55e2
·Jeff Larkin / GitHub on Jun 14 2016, 17:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15162 f3b2605a-c512-4ea7…
a4b82a95e9ec
·sjplimp on Jun 14 2016, 15:58.

Jun 11 2016

remove debug printf in gpu library
2ab42126ce34
·Axel Kohlmeyer on Jun 11 2016, 12:36.

Jun 10 2016

update colvars library to version 2016-06-09
48cec4d7d21a
·Axel Kohlmeyer on Jun 10 2016, 11:54.

Jun 8 2016

auto-adapt linux gpu makefile when using cuda environment modules
c071db331d0f
·Axel Kohlmeyer on Jun 8 2016, 20:05.
make default linux makefiles adapt to cuda dir more automatically.
fdd0c314aadc
·Axel Kohlmeyer on Jun 8 2016, 19:40.
Merge branch 'master' of https://github.com/jefflarkin/lammps into merge-pull-82
bc44b94c7256
·Axel Kohlmeyer on Jun 8 2016, 18:35.
Fixed deprecated CUDA Driver feature.
d7cef6c97a39
·Jeff Larkin on Jun 8 2016, 18:15.
update QM/MM coupling interface to the current state of quantum espresso
7e57e0d83407
·Axel Kohlmeyer on Jun 8 2016, 00:24.

Jun 5 2016

enable exceptions and type info when compiling voro++
afb6f64578dc
·Axel Kohlmeyer on Jun 5 2016, 22:26.

Jun 2 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15095 f3b2605a-c512-4ea7…
e653da12a6a5
·sjplimp on Jun 2 2016, 16:03.

Jun 1 2016

update colvars to version 2016-05-23
37b2124cd5e6
·Axel Kohlmeyer on Jun 1 2016, 13:00.
undo LAMMPS-ICMS customizations for USER-CUDA in anticipation of its upstream…
7f4d0cf11af4
·Axel Kohlmeyer on Jun 1 2016, 12:27.

May 12 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15038 f3b2605a-c512-4ea7…
dfb0f528c09a
·sjplimp on May 12 2016, 15:52.

May 11 2016

update colvars library to 2016-05-10 version
8b0323df321d
·Axel Kohlmeyer on May 11 2016, 12:55.

May 6 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14938 f3b2605a-c512-4ea7…
bf3187d764f8
·sjplimp on May 6 2016, 16:20.
update to colvars library to version 2016-05-03
fbaa883cb675
·Axel Kohlmeyer on May 6 2016, 10:40.

May 4 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
889065b70e5d
·Axel Kohlmeyer on May 4 2016, 12:15.

May 3 2016

bugfix for Vector class scalar division operator. fix return type and value
1ded28d21435
·Axel Kohlmeyer on May 3 2016, 22:10.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f4dc6a4f6d33
·Axel Kohlmeyer on May 3 2016, 20:07.
Enabling new kokkos view
48d65b7fef8c
·stamoor on May 3 2016, 18:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14928 f3b2605a-c512-4ea7…
91447edb5839
·sjplimp on May 3 2016, 18:11.
update makefiles for meam to use fm_exp() and remove obsolete ones
665bb5887d25
·Axel Kohlmeyer on May 3 2016, 16:01.
Reverting back to old kokkos view
33ce33ce360d
·stamoor on May 3 2016, 01:40.
Updating kokkos lib
fda492ea48ec
·stamoor on May 3 2016, 00:10.
Updating kokkos lib
0a1b76524844
·stamoor on May 3 2016, 00:06.

Apr 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14910 f3b2605a-c512-4ea7…
00f38fdaf08e
·sjplimp on Apr 30 2016, 20:06.

lammps/librunner

Nov 24 2016

Nov 22 2016

Nov 21 2016

Nov 18 2016

Nov 7 2016

Nov 3 2016

Oct 28 2016

Oct 27 2016

Oct 26 2016

Oct 24 2016

Sep 17 2016

Sep 16 2016

Sep 8 2016

Sep 7 2016

Sep 6 2016

Aug 31 2016

Aug 30 2016

Aug 27 2016

Aug 26 2016

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Aug 13 2016

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Aug 3 2016

Aug 2 2016

Jul 29 2016

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Jul 25 2016

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Jul 16 2016

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Jul 8 2016

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Jul 2 2016

Jul 1 2016

Jun 27 2016

Jun 24 2016

Jun 18 2016

Jun 17 2016

Jun 16 2016

Jun 15 2016

Jun 14 2016

Jun 11 2016

Jun 10 2016

Jun 8 2016

Jun 5 2016

Jun 2 2016

Jun 1 2016

May 12 2016

May 11 2016

May 6 2016

May 4 2016

May 3 2016

Apr 30 2016

lammps/lib
runner