eba3ad9abb
update colvars to version 2016-08-10
2016-08-13 07:24:26 -04:00
cb816f8cba
update colvars to another set of changes from the upstream repo
2016-08-10 09:35:21 -04:00
df99a85930
update colvars makefile dependencies
2016-08-10 09:13:08 -04:00
6f227e194e
suppress compiler warning
2016-08-10 09:12:51 -04:00
f2ddf828e4
update colvars to version 2016-08-10
2016-08-10 09:03:25 -04:00
459db2eb6b
update colvars library to version 2016-08-05
2016-08-07 09:54:20 -04:00
81b8333109
update to colvars library version 2016-08-01
2016-08-02 15:17:16 -04:00
7ce10e8a9e
USER-QMMM enhancement from carlo cavazzoni that moves computation from MM to QM code.
2016-07-25 06:46:44 -04:00
17a8bd811d
avoid memory leak in case of incorrect input
2016-07-21 17:16:58 -04:00
d7fa3ba718
correct test for input value
2016-07-21 09:50:37 -04:00
34bb34893c
make sure to provide return values in functions requiring it.
2016-07-21 09:35:58 -04:00
1c084bc4e5
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-07-16 07:08:54 -04:00
e6dc896b49
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 23:02:09 +00:00
638b0db535
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15322 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:40:38 +00:00
c79a24c7ef
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15320 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:38:58 +00:00
12f3178e86
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15319 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:38:42 +00:00
05398a6863
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15315 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:25:17 +00:00
1e59f6f118
update README file for QM/MM library
2016-07-13 13:45:23 -04:00
f3047583bf
include QM/MM lib folder makefile for intel compilers and MPI
2016-07-13 13:43:41 -04:00
69194a748d
fix bug in assigning covalent radii for qm/mm. cleanups. more message tags
2016-07-12 14:12:43 -04:00
cbfb07e1a3
update lib/qmmm with files from carlo
2016-07-08 12:05:32 -04:00
d5beeb18db
update colvars library to version 2016-07-05
2016-07-06 21:27:54 -04:00
65c1e16401
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15268 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-06 23:26:44 +00:00
fd27214f7d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15267 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-06 23:26:27 +00:00
34f829c5ac
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15261 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-05 14:41:13 +00:00
b1bea249f1
Fixed bugs with three-body gpu styles when the neighbor list's inum is zero (i.e. with neigh no and in pair hybrid)
2016-07-02 22:17:34 +07:00
076464e411
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-07-02 06:27:41 -04:00
a99c922a14
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15249 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 23:29:38 +00:00
9656958169
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 23:27:26 +00:00
7b40957f47
Fixed bugs with tersoff potentials for pair hybrid, which involve computing zeta
2016-07-01 09:30:52 +07:00
9484292b76
remove USER-CUDA library
2016-06-27 11:36:26 -04:00
f47a9e33e6
update colvars library to 2016-06-23 version
2016-06-27 11:33:10 -04:00
7c016aee73
remove trailing whitespace and replace tabs with spaces in gpu library and package
2016-06-24 13:59:47 -04:00
b56bdd2d7b
remove trailing whitespace in gpu library
2016-06-24 13:55:14 -04:00
bc8c50615c
include patch from trung that addresses issues when using manybody potentials in pair hybrid
...
closes #69
2016-06-24 13:50:06 -04:00
2fcd26f6c4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15200 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 23:07:51 +00:00
e5fb28a6a0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15199 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 23:07:24 +00:00
da8b07b4f0
update colvars library to version 2016-06-14
2016-06-17 08:30:12 -04:00
328224a298
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15181 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-16 15:44:41 +00:00
66312fac55
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-06-15 06:19:00 -04:00
0d519f5208
Merge branch 'merge-pull-93' into lammps-icms
2016-06-14 12:03:33 -04:00
3f29578a55
Removed mistake in previous CUDA 8.0 fix.
2016-06-14 11:32:52 -04:00
a4b82a95e9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15162 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-14 13:58:49 +00:00
2ab42126ce
remove debug printf in gpu library
2016-06-11 06:36:03 -04:00
48cec4d7d2
update colvars library to version 2016-06-09
2016-06-10 05:54:06 -04:00
c071db331d
auto-adapt linux gpu makefile when using cuda environment modules
2016-06-08 14:05:16 -04:00
fdd0c314aa
make default linux makefiles adapt to cuda dir more automatically.
2016-06-08 13:40:29 -04:00
bc44b94c72
Merge branch 'master' of https://github.com/jefflarkin/lammps into merge-pull-82
2016-06-08 12:35:08 -04:00
d7cef6c97a
Fixed deprecated CUDA Driver feature.
...
- Thread-exclusive mode was deprecated in 7.5, this change changed nvd_device.h
to use process-exclusive mode instead.
- Additionally, changed lib/gpu/Makefile.lammps.standard to not use a direct
path, but rather use the commonly-used CUDA_HOME variable, which should work
better on machines where environment modules are used.
2016-06-08 12:15:50 -04:00
7e57e0d834
update QM/MM coupling interface to the current state of quantum espresso
2016-06-07 18:24:33 -04:00
