Diffusion lammps (lammm-master-deprecated) History

lammps/src
lammm-master-deprecated9dd1fd29b218a2e2038d4a0…

Sep 6 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12429 f3b2605a-c512-4ea7…
d4e1503e81fb
·sjplimp on Sep 6 2014, 01:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12425 f3b2605a-c512-4ea7…
af21769abebf
·sjplimp on Sep 6 2014, 01:16.

Sep 5 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12417 f3b2605a-c512-4ea7…
f29fa0abfb99
·sjplimp on Sep 5 2014, 23:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12416 f3b2605a-c512-4ea7…
f05bbe48ae12
·sjplimp on Sep 5 2014, 22:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12413 f3b2605a-c512-4ea7…
ed06a4859ee3
·sjplimp on Sep 5 2014, 17:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12412 f3b2605a-c512-4ea7…
2a24e947f5d1
·sjplimp on Sep 5 2014, 17:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12411 f3b2605a-c512-4ea7…
1fc5efe31e17
·sjplimp on Sep 5 2014, 17:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12410 f3b2605a-c512-4ea7…
4a95e6911174
·sjplimp on Sep 5 2014, 17:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12409 f3b2605a-c512-4ea7…
31509b75280e
·sjplimp on Sep 5 2014, 17:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12406 f3b2605a-c512-4ea7…
777e82995de2
·sjplimp on Sep 5 2014, 16:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12405 f3b2605a-c512-4ea7…
f6c0d4fec3e9
·sjplimp on Sep 5 2014, 16:39.
another one-line fix for compiling USER-CUDA
fcc58a2b65f3
·Axel Kohlmeyer on Sep 5 2014, 13:08.
try to fix USER-CUDA compile time error
c5b97753e28e
·Axel Kohlmeyer on Sep 5 2014, 09:20.
import the latest USER-INTEL updates from mike brown
cc2d0fa680c2
·Axel Kohlmeyer on Sep 5 2014, 00:46.

Sep 2 2014

workaround for occasional neighborlists with GPU pair_styles
5eae3037f631
·Axel Kohlmeyer on Sep 2 2014, 19:09.
Merge remote branch 'lammps-ro/master' into lammps-icms
5686267236db
·Axel Kohlmeyer on Sep 2 2014, 16:09.

Sep 1 2014

import GPU support fix for USER-FEP from trung
e4cfa1863b97
·Axel Kohlmeyer on Sep 1 2014, 18:56.

Aug 29 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12383 f3b2605a-c512-4ea7…
d01c12f754ee
·sjplimp on Aug 29 2014, 21:27.
make check for charge property consistent across the two reaxff implementations
cb96e492e504
·Axel Kohlmeyer on Aug 29 2014, 21:18.
fix bug with inconsistent counting of deleted dihedrals.
5ce0ccaa23d9
·Axel Kohlmeyer on Aug 29 2014, 21:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12382 f3b2605a-c512-4ea7…
5a518e74da82
·sjplimp on Aug 29 2014, 20:32.
apply bugfix from sergey litvinov for image interface to jpg
954ff2528f64
·Axel Kohlmeyer on Aug 29 2014, 18:10.
write out disabled dihedral types similar to bond and others.
7d7bcb158784
·Axel Kohlmeyer on Aug 29 2014, 18:09.
insert missing braces for correct logic when no logfile is used
6568e9d33db8
·Axel Kohlmeyer on Aug 29 2014, 18:09.

Aug 28 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8277217db6d2
·Axel Kohlmeyer on Aug 28 2014, 20:46.

Aug 27 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12376 f3b2605a-c512-4ea7…
ead27110500e
·sjplimp on Aug 27 2014, 23:21.
anticipate changes from patches 27 & 28 Aug 2014
2f27eabe1be7
·Axel Kohlmeyer on Aug 27 2014, 22:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12373 f3b2605a-c512-4ea7…
dc5ad107ada0
·sjplimp on Aug 27 2014, 19:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12368 f3b2605a-c512-4ea7…
71f5c17f676f
·sjplimp on Aug 27 2014, 18:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12365 f3b2605a-c512-4ea7…
d9f92faf40f2
·sjplimp on Aug 27 2014, 18:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12364 f3b2605a-c512-4ea7…
d1e51c4359b3
·sjplimp on Aug 27 2014, 18:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12359 f3b2605a-c512-4ea7…
6661ee718f31
·sjplimp on Aug 27 2014, 17:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12358 f3b2605a-c512-4ea7…
9b5124c54e3a
·sjplimp on Aug 27 2014, 17:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12355 f3b2605a-c512-4ea7…
d44d13505f09
·sjplimp on Aug 27 2014, 17:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12353 f3b2605a-c512-4ea7…
bd0eaad6eca1
·sjplimp on Aug 27 2014, 17:00.

Aug 26 2014

make USER-INTEL compileable with -DLAMMPS_BIGBIG
9bae3ae731cc
·Axel Kohlmeyer on Aug 26 2014, 23:25.
re-enable suffix handling for hybrid atom style
cf1d11af3a36
·Axel Kohlmeyer on Aug 26 2014, 22:55.
make use of pragmas with _Pragma() portable to non intel/gcc compilers.
a75f94345903
·Axel Kohlmeyer on Aug 26 2014, 21:44.
make use of restricted pointer consistent across OPT package.
c0b4b4648595
·Axel Kohlmeyer on Aug 26 2014, 21:22.
use $(INTEL_DIR) instead of fixed path
df12210de315
·Axel Kohlmeyer on Aug 26 2014, 21:22.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
54576e2b35ba
·Axel Kohlmeyer on Aug 26 2014, 18:33.

Aug 25 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12350 f3b2605a-c512-4ea7…
b74fcc80ac13
·sjplimp on Aug 25 2014, 18:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12349 f3b2605a-c512-4ea7…
80b02160f1eb
·sjplimp on Aug 25 2014, 18:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12348 f3b2605a-c512-4ea7…
4ea728dc8007
·sjplimp on Aug 25 2014, 18:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12345 f3b2605a-c512-4ea7…
6809f93138d3
·sjplimp on Aug 25 2014, 16:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12344 f3b2605a-c512-4ea7…
15ae2e3f5ec0
·sjplimp on Aug 25 2014, 16:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12341 f3b2605a-c512-4ea7…
a0fba99324bb
·sjplimp on Aug 25 2014, 16:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12340 f3b2605a-c512-4ea7…
1bef8ec3a4e9
·sjplimp on Aug 25 2014, 16:28.

Aug 24 2014

remove obsolete preprocessor define
4ea7121035de
·Axel Kohlmeyer on Aug 24 2014, 20:44.

Aug 23 2014

remove definitions obsoleted by changes to lmptype.h
ca6b61d07f79
·Axel Kohlmeyer on Aug 23 2014, 23:11.
make code safe to be compiled without OpenMP
c21d4b97f53a
·Axel Kohlmeyer on Aug 23 2014, 23:10.
fix up compilation with alignment and restrict keyword
918ace3e2877
·Axel Kohlmeyer on Aug 23 2014, 22:40.

Aug 19 2014

we cannot build USER-INTEL for windows at the moment, since it doesn't support…
5cacfdbdf873
·Axel Kohlmeyer on Aug 19 2014, 20:50.
better and more correct check for using memory aligned malloc.
8bede8209837
·Axel Kohlmeyer on Aug 19 2014, 20:44.
update settings so one can compile LAMMPS for windows with USER-INTEL
069ee603757b
·Axel Kohlmeyer on Aug 19 2014, 20:44.
protect more intel compiler specific code with proper ifdefs
6080ba7dd706
·Axel Kohlmeyer on Aug 19 2014, 16:08.
bugfix for atom style suffix testing
24717e500c7b
·Axel Kohlmeyer on Aug 19 2014, 15:54.
include missing timer stamps for MODIFY
2e5648e42c2f
·Axel Kohlmeyer on Aug 19 2014, 12:55.
more adjustments to make USER-INTEL compatible with gcc and LAMMPS-ICMS
14387fff2731
·Axel Kohlmeyer on Aug 19 2014, 12:47.
use macros for processor specific flags to set alignment or signal no aliasing
bdfd99519dd9
·Axel Kohlmeyer on Aug 19 2014, 12:05.

Aug 17 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1172085ecd76
·Axel Kohlmeyer on Aug 17 2014, 01:31.

Aug 15 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12335 f3b2605a-c512-4ea7…
c2bd9af8797f
·sjplimp on Aug 15 2014, 17:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12332 f3b2605a-c512-4ea7…
e3879a10483b
·sjplimp on Aug 15 2014, 17:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12331 f3b2605a-c512-4ea7…
f9814600231d
·sjplimp on Aug 15 2014, 17:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12327 f3b2605a-c512-4ea7…
7d6b59f9858d
·sjplimp on Aug 15 2014, 01:30.

Aug 14 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12321 f3b2605a-c512-4ea7…
8831166f0df8
·sjplimp on Aug 14 2014, 22:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12320 f3b2605a-c512-4ea7…
3f6a8028678c
·sjplimp on Aug 14 2014, 22:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12317 f3b2605a-c512-4ea7…
af7d84de2d17
·sjplimp on Aug 14 2014, 22:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12316 f3b2605a-c512-4ea7…
10dfed77c90d
·sjplimp on Aug 14 2014, 22:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12315 f3b2605a-c512-4ea7…
18a1c57b5688
·sjplimp on Aug 14 2014, 21:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12314 f3b2605a-c512-4ea7…
b05729b9087f
·sjplimp on Aug 14 2014, 19:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12313 f3b2605a-c512-4ea7…
64bc87ab3a89
·sjplimp on Aug 14 2014, 18:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7…
0f6eb0877ebc
·sjplimp on Aug 14 2014, 18:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12309 f3b2605a-c512-4ea7…
405a2fd48797
·sjplimp on Aug 14 2014, 15:10.

Aug 13 2014

update colvars module from git repo.
5c41d0ef6283
·Axel Kohlmeyer on Aug 13 2014, 21:16.
use a simpler way to compute the absolute of an int.
e47f92d13576
·Axel Kohlmeyer on Aug 13 2014, 19:35.
avoid segfaults in dump image and compute bond/local with atom style template
73128e2283ec
·Axel Kohlmeyer on Aug 13 2014, 18:45.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
7cccda86e352
·Axel Kohlmeyer on Aug 13 2014, 18:44.

Aug 12 2014

overhaul of fix ipi to be more consistent with LAMMPS programming conventions
dbc55a403f74
·Axel Kohlmeyer on Aug 12 2014, 17:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12301 f3b2605a-c512-4ea7…
2cff5bfbad13
·sjplimp on Aug 12 2014, 16:44.
some clarification of domain socket name. ifdef out include files on windows
e2352387fb51
·Axel Kohlmeyer on Aug 12 2014, 00:09.

Aug 11 2014

add fix ipi for path integrals via python frontend
76a61445d880
·Axel Kohlmeyer on Aug 11 2014, 22:07.
minor corrections to GLE code from michele ceriotti
2d5428bee038
·Axel Kohlmeyer on Aug 11 2014, 21:51.

Aug 10 2014

delete unused variables and reduce compiler warnings
1093ff46f185
·Axel Kohlmeyer on Aug 10 2014, 02:23.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
4c79bce7f1cb
·Axel Kohlmeyer on Aug 10 2014, 02:10.

Aug 9 2014

include faster adapted logarithm
0a782cc31dfb
·Axel Kohlmeyer on Aug 9 2014, 00:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12294 f3b2605a-c512-4ea7…
eb0e123dbe93
·sjplimp on Aug 9 2014, 00:01.

Aug 8 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12286 f3b2605a-c512-4ea7…
b7e6d76f38a8
·sjplimp on Aug 8 2014, 22:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12285 f3b2605a-c512-4ea7…
c1e12f950867
·sjplimp on Aug 8 2014, 19:55.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
fa56793bdc25
·Axel Kohlmeyer on Aug 8 2014, 17:26.
remove changes left behind from GLE merge
cb8a838a6314
·Axel Kohlmeyer on Aug 8 2014, 17:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12284 f3b2605a-c512-4ea7…
9026afed5cf9
·sjplimp on Aug 8 2014, 16:25.

Aug 7 2014

Fixed double-counting of bonds and dihedrals for self-bonded atoms
1ff3afc54c4e
·athomps on Aug 7 2014, 19:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12281 f3b2605a-c512-4ea7…
9947eb748f3b
·sjplimp on Aug 7 2014, 18:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12276 f3b2605a-c512-4ea7…
1541a02bc6b7
·sjplimp on Aug 7 2014, 16:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12275 f3b2605a-c512-4ea7…
a049550eed6b
·sjplimp on Aug 7 2014, 16:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12274 f3b2605a-c512-4ea7…
3f3446e8dded
·sjplimp on Aug 7 2014, 16:23.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
4a197537c015
·Axel Kohlmeyer on Aug 7 2014, 14:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12269 f3b2605a-c512-4ea7…
fd5116990806
·sjplimp on Aug 7 2014, 01:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12268 f3b2605a-c512-4ea7…
d8728db35a1c
·sjplimp on Aug 7 2014, 01:31.

lammps/srclammm-master-deprecated9dd1fd29b218a2e2038d4a0…

Sep 6 2014

Sep 5 2014

Sep 2 2014

Sep 1 2014

Aug 29 2014

Aug 28 2014

Aug 27 2014

Aug 26 2014

Aug 25 2014

Aug 24 2014

Aug 23 2014

Aug 19 2014

Aug 17 2014

Aug 15 2014

Aug 14 2014

Aug 13 2014

Aug 12 2014

Aug 11 2014

Aug 10 2014

Aug 9 2014

Aug 8 2014

Aug 7 2014

lammps/src
lammm-master-deprecated9dd1fd29b218a2e2038d4a0…