Diffusion lammps (lammm-master-deprecated) History

lammps/src
lammm-master-deprecated1b1962e505d7100913998b4…

Jan 17 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9285 f3b2605a-c512-4ea7…
f867e83a7767
·sjplimp on Jan 17 2013, 18:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9284 f3b2605a-c512-4ea7…
bd896f53f284
·sjplimp on Jan 17 2013, 18:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9282 f3b2605a-c512-4ea7…
806b7d4ad344
·sjplimp on Jan 17 2013, 17:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9281 f3b2605a-c512-4ea7…
c7de83772485
·sjplimp on Jan 17 2013, 17:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9280 f3b2605a-c512-4ea7…
56a3ae0ecad6
·sjplimp on Jan 17 2013, 16:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9279 f3b2605a-c512-4ea7…
b078dc5e0beb
·sjplimp on Jan 17 2013, 16:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9275 f3b2605a-c512-4ea7…
2cc946fdb5ba
·sjplimp on Jan 17 2013, 16:48.
Merge branch 'master' into lammps-icms
c0c44e028305
·Axel Kohlmeyer on Jan 17 2013, 10:11.

Jan 16 2013

fix bug in energy accounting for hybrid pair styles
d39910bd4cf5
·Axel Kohlmeyer on Jan 16 2013, 13:34.
Merge branch 'master' into lammps-icms
71850a151844
·Axel Kohlmeyer on Jan 16 2013, 09:09.

Jan 15 2013

Initialized force in default single()
0c292ed53383
·athomps on Jan 15 2013, 20:08.
Changed pre_exchange flag
b95500d33047
·athomps on Jan 15 2013, 20:07.
fix another typo from cut-n-paste
5b513be37e3e
·Axel Kohlmeyer on Jan 15 2013, 19:03.
fix typo
8ddab3b7db97
·Axel Kohlmeyer on Jan 15 2013, 16:33.
remove unused variable definitions
7da6e7cd1ab7
·Axel Kohlmeyer on Jan 15 2013, 13:09.
flatten outer loop and use more specific template arguments
afaae2555570
·Axel Kohlmeyer on Jan 15 2013, 13:06.
merge in improvements from stan moore
984333c11297
·Axel Kohlmeyer on Jan 15 2013, 13:05.
undo bogus bugfix
0c29ff163492
·Axel Kohlmeyer on Jan 15 2013, 09:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9272 f3b2605a-c512-4ea7…
94a21c0d3d36
·sjplimp on Jan 15 2013, 01:05.

Jan 14 2013

turn all evflag components into template parameters
be809bbd2116
·Axel Kohlmeyer on Jan 14 2013, 19:09.
make gamma and dgamma inline functions for extra speed.
bf35e0cdc30e
·Axel Kohlmeyer on Jan 14 2013, 18:51.
we need to provide MSMOMP::compute() as well, to call reduce_thr().
26877613a9df
·Axel Kohlmeyer on Jan 14 2013, 18:51.
small serial optimizations
d81a3671db8b
·Axel Kohlmeyer on Jan 14 2013, 17:41.
added msm/omp style
bb65b1c96d12
·Axel Kohlmeyer on Jan 14 2013, 17:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9271 f3b2605a-c512-4ea7…
4f2bdac177d6
·sjplimp on Jan 14 2013, 16:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9270 f3b2605a-c512-4ea7…
4c71fc231141
·sjplimp on Jan 14 2013, 16:56.
add /omp versions of MSM compatible pair styles
f9d7ef4d38ca
·Axel Kohlmeyer on Jan 14 2013, 13:14.
there is no coulomb switching with long-range.
a2d955da5cb2
·Axel Kohlmeyer on Jan 14 2013, 13:11.
used double precision FFT for MSM support
bf7d8848022d
·Axel Kohlmeyer on Jan 14 2013, 12:18.
Merge branch 'master' into lammps-icms
25092cfc299d
·Axel Kohlmeyer on Jan 14 2013, 11:57.

Jan 12 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9267 f3b2605a-c512-4ea7…
1087ef306e59
·sjplimp on Jan 12 2013, 01:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9265 f3b2605a-c512-4ea7…
1fbdf607572d
·pscrozi on Jan 12 2013, 00:40.

Jan 11 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9264 f3b2605a-c512-4ea7…
2bd231c5637e
·sjplimp on Jan 11 2013, 22:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9263 f3b2605a-c512-4ea7…
4277a7d8e6e7
·pscrozi on Jan 11 2013, 20:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9261 f3b2605a-c512-4ea7…
a6eb6e4f8486
·sjplimp on Jan 11 2013, 17:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9260 f3b2605a-c512-4ea7…
bad59e0fca35
·sjplimp on Jan 11 2013, 17:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9259 f3b2605a-c512-4ea7…
37849c807e75
·sjplimp on Jan 11 2013, 17:21.

Jan 10 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9258 f3b2605a-c512-4ea7…
e66eccef5f4a
·pscrozi on Jan 10 2013, 19:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9257 f3b2605a-c512-4ea7…
20150c50a8dc
·sjplimp on Jan 10 2013, 16:44.

Jan 9 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9256 f3b2605a-c512-4ea7…
ec624ab44689
·sjplimp on Jan 9 2013, 19:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9255 f3b2605a-c512-4ea7…
feefdd97ea5c
·pscrozi on Jan 9 2013, 18:47.
Merge branch 'master' into lammps-icms
427161ef56aa
·Axel Kohlmeyer on Jan 9 2013, 13:09.

Jan 8 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9250 f3b2605a-c512-4ea7…
405ed1733845
·sjplimp on Jan 8 2013, 21:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9249 f3b2605a-c512-4ea7…
1ec45d89fffc
·sjplimp on Jan 8 2013, 19:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9248 f3b2605a-c512-4ea7…
57d9d9c7c4e2
·sjplimp on Jan 8 2013, 18:48.
Updating MSM code to reflect changes allowing non-periodic boundaries.
18c211af658c
·pscrozi on Jan 8 2013, 18:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9246 f3b2605a-c512-4ea7…
27c6f67b93d6
·sjplimp on Jan 8 2013, 18:45.

Jan 7 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9243 f3b2605a-c512-4ea7…
7886b6f1d170
·sjplimp on Jan 7 2013, 17:28.

Jan 5 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9241 f3b2605a-c512-4ea7…
71e58a480a1b
·sjplimp on Jan 5 2013, 01:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9239 f3b2605a-c512-4ea7…
9934c92093e6
·sjplimp on Jan 5 2013, 01:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9237 f3b2605a-c512-4ea7…
5ce40edc4c46
·sjplimp on Jan 5 2013, 01:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9235 f3b2605a-c512-4ea7…
5a3ba8343aa8
·sjplimp on Jan 5 2013, 01:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9234 f3b2605a-c512-4ea7…
0fd35228c602
·sjplimp on Jan 5 2013, 01:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9232 f3b2605a-c512-4ea7…
c183aa664407
·sjplimp on Jan 5 2013, 01:10.

Jan 4 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9230 f3b2605a-c512-4ea7…
0921544c24d4
·sjplimp on Jan 4 2013, 19:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9228 f3b2605a-c512-4ea7…
51d6ffe7953d
·sjplimp on Jan 4 2013, 19:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9227 f3b2605a-c512-4ea7…
9b87f881246e
·sjplimp on Jan 4 2013, 18:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9225 f3b2605a-c512-4ea7…
11a5f87d1ae1
·sjplimp on Jan 4 2013, 18:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9222 f3b2605a-c512-4ea7…
fa8c7b68fc42
·sjplimp on Jan 4 2013, 18:15.

Jan 3 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9221 f3b2605a-c512-4ea7…
f2d187716cde
·pscrozi on Jan 3 2013, 22:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9219 f3b2605a-c512-4ea7…
5188afc7f083
·sjplimp on Jan 3 2013, 22:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9217 f3b2605a-c512-4ea7…
5c4099d1268d
·sjplimp on Jan 3 2013, 22:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9214 f3b2605a-c512-4ea7…
0c063777a949
·sjplimp on Jan 3 2013, 21:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9210 f3b2605a-c512-4ea7…
462efcafaa74
·sjplimp on Jan 3 2013, 20:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9209 f3b2605a-c512-4ea7…
7f95feb0e4ab
·sjplimp on Jan 3 2013, 20:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9206 f3b2605a-c512-4ea7…
da49b01f7647
·sjplimp on Jan 3 2013, 18:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9204 f3b2605a-c512-4ea7…
772e83406ddd
·sjplimp on Jan 3 2013, 17:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9200 f3b2605a-c512-4ea7…
bee86b9a2ad0
·sjplimp on Jan 3 2013, 01:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9199 f3b2605a-c512-4ea7…
cf4ed82081bc
·sjplimp on Jan 3 2013, 01:26.

Jan 2 2013

Increased MIN_ALPHA_FAC for line forcezero
72aa99b5b3dd
·athomps on Jan 2 2013, 21:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9195 f3b2605a-c512-4ea7…
fcc96239984a
·sjplimp on Jan 2 2013, 18:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9193 f3b2605a-c512-4ea7…
c3ed94c40c1a
·sjplimp on Jan 2 2013, 18:30.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9190 f3b2605a-c512-4ea7…
47fcc6f93b11
·sjplimp on Jan 2 2013, 17:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9189 f3b2605a-c512-4ea7…
f678e2afa9c4
·sjplimp on Jan 2 2013, 17:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9188 f3b2605a-c512-4ea7…
0a4cdacb6735
·sjplimp on Jan 2 2013, 17:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9181 f3b2605a-c512-4ea7…
f4cc8c35bb0c
·sjplimp on Jan 2 2013, 17:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9177 f3b2605a-c512-4ea7…
299ea01ce0de
·sjplimp on Jan 2 2013, 17:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9176 f3b2605a-c512-4ea7…
54f60bf7177f
·sjplimp on Jan 2 2013, 17:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9173 f3b2605a-c512-4ea7…
d6353f2da348
·sjplimp on Jan 2 2013, 17:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9172 f3b2605a-c512-4ea7…
a67b94ddb753
·sjplimp on Jan 2 2013, 17:15.

Dec 21 2012

Merge branch 'master' into lammps-icms
21ba48544fb1
·Axel Kohlmeyer on Dec 21 2012, 13:33.

Dec 20 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9167 f3b2605a-c512-4ea7…
8b0590ef6eca
·sjplimp on Dec 20 2012, 23:37.

Dec 19 2012

adjust zero linesearch criterion for machine accuracy
d32f3b6907fe
·Axel Kohlmeyer on Dec 19 2012, 17:14.
make the inline functions in math_extra.h clang compatible
e3b8d2595094
·Axel Kohlmeyer on Dec 19 2012, 17:13.
Merge branch 'master' into lammps-icms
7e9bb11c7530
·Axel Kohlmeyer on Dec 19 2012, 11:19.

Dec 14 2012

Extended MAXLINE to match input.cpp
cdd3df234661
·athomps on Dec 14 2012, 16:32.

Dec 12 2012

Extended safezone and mincap to fix qeq_reax
9c75205cb850
·athomps on Dec 12 2012, 23:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9156 f3b2605a-c512-4ea7…
422ac6a09dcb
·sjplimp on Dec 12 2012, 23:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9155 f3b2605a-c512-4ea7…
ee435849664b
·sjplimp on Dec 12 2012, 23:40.
Removed invalid arg count check
5a7e5b3cabc1
·athomps on Dec 12 2012, 23:40.
Small changes to fix adapt for solid free energies
d629fb522c55
·athomps on Dec 12 2012, 23:35.
Added comment
86ee20aea70a
·athomps on Dec 12 2012, 23:35.
Increase MAXLINE
db5766eb7418
·athomps on Dec 12 2012, 23:34.
Small changes to fix adapt for solid free energies
dba5a5ad3fb5
·athomps on Dec 12 2012, 23:30.

Dec 10 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9148 f3b2605a-c512-4ea7…
bc70568865ba
·pscrozi on Dec 10 2012, 20:13.
import bugfix for lj/sf
581da773735f
·Axel Kohlmeyer on Dec 10 2012, 17:34.
Merge branch 'master' into lammps-icms
6bcf83444ede
·Axel Kohlmeyer on Dec 10 2012, 09:58.

Dec 6 2012

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9144 f3b2605a-c512-4ea7…
d4066c83bfee
·sjplimp on Dec 6 2012, 16:24.

Dec 5 2012

Better MSM parallelization.
05db562cb202
·pscrozi on Dec 5 2012, 23:49.

Dec 4 2012

Merge branch 'master' into lammps-icms
4e5c3d0d1653
·Axel Kohlmeyer on Dec 4 2012, 17:50.