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Diffusion lammps (lammm-devel) Graph

lammps/lib
lammm-devel

History Graph

CommitAuthorDetailsCommitted
775e8f3cc8f5junge
mostly tested, ready to go main 
Nov 7 2016
e9c79e2ccc41junge
Fixed handling of periodic ghost atoms 
Nov 3 2016
54e59b9c658cjunge
Verified, yields identical results to pmd 
Oct 28 2016
b5ca9162c1f1junge
Runs without memory issues, not tested yet 
Oct 27 2016
b8881218030bjunge
All module variables are now class members 
Oct 26 2016
7a23f3894a40junge
Compiles, untested, no restart 
Oct 26 2016
8bdd57215fa3junge
Now links (except mpi) 
Oct 24 2016
dadf60427b97junge
unfunctional state 
Oct 24 2016
6eca661e4a54Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Sep 17 2016
484122b8b610sjplimp
sync with GH 
Sep 16 2016
d66493ca13c8Axel Kohlmeyer
whitespace cleanup 
Sep 16 2016
b190abea390esjplimp
sync with GH 
Sep 8 2016
b0940dec80b5Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Sep 7 2016
39be4185c40bstamoor
Updating Kokkos lib 
Sep 7 2016
1ad033ec0c71stamoor
Updating Kokkos lib 
Sep 7 2016
4181f5ac9d72Axel Kohlmeyer
update colvars library to version 2016-09-03 
Sep 6 2016
083ff54c0c51sjplimp
small bug fixes 
Aug 31 2016
a236af80eab5Axel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Aug 31 2016
ccb3c31b0e2aAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Aug 31 2016
dbaaf4dbbdb6stamoor
Removing aggressive_vectorization flag due to safety issue 
Aug 30 2016
4117218ca3f5Axel Kohlmeyer
adjust makefiles in lib tree, so they don't return an error exit code on "make… 
Aug 30 2016
ae31f9f4edd7Axel Kohlmeyer
avoid NaNs in MEAM 
Aug 30 2016
442fedb2a5feAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Aug 27 2016
cc4b2dd6ede6stamoor
Changing default 
Aug 26 2016
c67326be6d93Axel Kohlmeyer
update colvars library to version 2016-08-19 
Aug 23 2016
eba3ad9abb37Axel Kohlmeyer
update colvars to version 2016-08-10 
Aug 13 2016
cb816f8cba63Axel Kohlmeyer
update colvars to another set of changes from the upstream repo 
Aug 10 2016
df99a85930a8Axel Kohlmeyer
update colvars makefile dependencies 
Aug 10 2016
6f227e194e1fAxel Kohlmeyer
suppress compiler warning 
Aug 10 2016
f2ddf828e485Axel Kohlmeyer
update colvars to version 2016-08-10 
Aug 10 2016
459db2eb6b7bAxel Kohlmeyer
update colvars library to version 2016-08-05 
Aug 7 2016
efaa84a4eab8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15430 f3b2605a-c512-4ea7… 
Aug 3 2016
81b83331090bAxel Kohlmeyer
update to colvars library version 2016-08-01 
Aug 2 2016
b8bf3ae5b0d7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15391 f3b2605a-c512-4ea7… 
Jul 29 2016
ee24be38cbc3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15371 f3b2605a-c512-4ea7… 
Jul 27 2016
7ce10e8a9ebeAxel Kohlmeyer
USER-QMMM enhancement from carlo cavazzoni that moves computation from MM to QM… 
Jul 25 2016
17a8bd811d09Axel Kohlmeyer
avoid memory leak in case of incorrect input 
Jul 21 2016
d7fa3ba7185fAxel Kohlmeyer
correct test for input value 
Jul 21 2016
34bb34893c27Axel Kohlmeyer
make sure to provide return values in functions requiring it. 
Jul 21 2016
1c084bc4e517Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 16 2016
e6dc896b4979sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15327 f3b2605a-c512-4ea7… 
Jul 16 2016
638b0db5359esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15322 f3b2605a-c512-4ea7… 
Jul 16 2016
c79a24c7ef7asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15320 f3b2605a-c512-4ea7… 
Jul 16 2016
12f3178e868dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15319 f3b2605a-c512-4ea7… 
Jul 16 2016
05398a68637asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15315 f3b2605a-c512-4ea7… 
Jul 16 2016
1e59f6f1182dAxel Kohlmeyer
update README file for QM/MM library 
Jul 13 2016
f3047583bf19Axel Kohlmeyer
include QM/MM lib folder makefile for intel compilers and MPI 
Jul 13 2016
69194a748d14Axel Kohlmeyer
fix bug in assigning covalent radii for qm/mm. cleanups. more message tags 
Jul 12 2016
cbfb07e1a3d1Axel Kohlmeyer
update lib/qmmm with files from carlo 
Jul 8 2016
d5beeb18db3bAxel Kohlmeyer
update colvars library to version 2016-07-05 
Jul 7 2016
65c1e1640108sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15268 f3b2605a-c512-4ea7… 
Jul 7 2016
fd27214f7d38sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15267 f3b2605a-c512-4ea7… 
Jul 7 2016
34f829c5acc3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15261 f3b2605a-c512-4ea7… 
Jul 5 2016
b1bea249f194ndtrung
Fixed bugs with three-body gpu styles when the neighbor list's inum is zero (i. 
Jul 2 2016
076464e41187Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 2 2016
a99c922a14c6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15249 f3b2605a-c512-4ea7… 
Jul 2 2016
9656958169dfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7… 
Jul 2 2016
7b40957f4749ndtrung
Fixed bugs with tersoff potentials for pair hybrid, which involve computing zeta 
Jul 1 2016
9484292b764eAxel Kohlmeyer
remove USER-CUDA library 
Jun 27 2016
f47a9e33e6dcAxel Kohlmeyer
update colvars library to 2016-06-23 version 
Jun 27 2016
7c016aee735eAxel Kohlmeyer
remove trailing whitespace and replace tabs with spaces in gpu library and… 
Jun 24 2016
b56bdd2d7bf3Axel Kohlmeyer
remove trailing whitespace in gpu library 
Jun 24 2016
bc8c50615c6dAxel Kohlmeyer
include patch from trung that addresses issues when using manybody potentials… 
Jun 24 2016
2fcd26f6c41bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15200 f3b2605a-c512-4ea7… 
Jun 18 2016
e5fb28a6a092sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15199 f3b2605a-c512-4ea7… 
Jun 18 2016
da8b07b4f090Axel Kohlmeyer
update colvars library to version 2016-06-14 
Jun 17 2016
328224a2985csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15181 f3b2605a-c512-4ea7… 
Jun 16 2016
66312fac551dAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 15 2016
0d519f52089dAxel Kohlmeyer
Merge branch 'merge-pull-93' into lammps-icms 
Jun 14 2016
3f29578a55e2Jeff Larkin/GitHub
Removed mistake in previous CUDA 8.0 fix. 
Jun 14 2016
a4b82a95e9ecsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15162 f3b2605a-c512-4ea7… 
Jun 14 2016
2ab42126ce34Axel Kohlmeyer
remove debug printf in gpu library 
Jun 11 2016
48cec4d7d21aAxel Kohlmeyer
update colvars library to version 2016-06-09 
Jun 10 2016
c071db331d0fAxel Kohlmeyer
auto-adapt linux gpu makefile when using cuda environment modules 
Jun 8 2016
fdd0c314aadcAxel Kohlmeyer
make default linux makefiles adapt to cuda dir more automatically. 
Jun 8 2016
bc44b94c7256Axel Kohlmeyer
Merge branch 'master' of https://github.com/jefflarkin/lammps into merge-pull-82 
Jun 8 2016
d7cef6c97a39Jeff Larkin
Fixed deprecated CUDA Driver feature. 
Jun 8 2016
7e57e0d83407Axel Kohlmeyer
update QM/MM coupling interface to the current state of quantum espresso 
Jun 8 2016
afb6f64578dcAxel Kohlmeyer
enable exceptions and type info when compiling voro++ 
Jun 5 2016
e653da12a6a5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15095 f3b2605a-c512-4ea7… 
Jun 2 2016
37b2124cd5e6Axel Kohlmeyer
update colvars to version 2016-05-23 
Jun 1 2016
7f4d0cf11af4Axel Kohlmeyer
undo LAMMPS-ICMS customizations for USER-CUDA in anticipation of its upstream… 
Jun 1 2016
dfb0f528c09asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15038 f3b2605a-c512-4ea7… 
May 12 2016
8b0323df321dAxel Kohlmeyer
update colvars library to 2016-05-10 version 
May 11 2016
bf3187d764f8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14938 f3b2605a-c512-4ea7… 
May 6 2016
fbaa883cb675Axel Kohlmeyer
update to colvars library to version 2016-05-03 
May 6 2016
889065b70e5dAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
May 4 2016
1ded28d21435Axel Kohlmeyer
bugfix for Vector class scalar division operator. fix return type and value 
May 3 2016
f4dc6a4f6d33Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
May 3 2016
48d65b7fef8cstamoor
Enabling new kokkos view 
May 3 2016
91447edb5839sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14928 f3b2605a-c512-4ea7… 
May 3 2016
665bb5887d25Axel Kohlmeyer
update makefiles for meam to use fm_exp() and remove obsolete ones 
May 3 2016
33ce33ce360dstamoor
Reverting back to old kokkos view 
May 3 2016
fda492ea48ecstamoor
Updating kokkos lib 
May 3 2016
0a1b76524844stamoor
Updating kokkos lib 
May 3 2016
00f38fdaf08esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14910 f3b2605a-c512-4ea7… 
Apr 30 2016
90dddbbe97a6Axel Kohlmeyer
small updates to colvars to version 2016-04-28 
Apr 29 2016
17fd5898dfd1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14900 f3b2605a-c512-4ea7… 
Apr 28 2016
7005d59d254cAxel Kohlmeyer
update to colvars version of 27-04-2016 
Apr 27 2016
98ed24437dfesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14875 f3b2605a-c512-4ea7… 
Apr 26 2016
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