Diffusion lammps (runner) History

lammps/src
runner

Jul 22 2016

give access to (current) simulation time minus offset via lammps_extract_global…
8586d1b92df9
·Axel Kohlmeyer on Jul 22 2016, 01:44.
add new API to library interface lammps_get_thermo(). include support in python…
182425df1593
·Axel Kohlmeyer on Jul 22 2016, 01:43.
give access to nbonds, nangles, ndihedral, nimpropers in Atom via…
ae7af38eacfa
·Axel Kohlmeyer on Jul 22 2016, 01:41.
correct typo
955c7862472b
·Axel Kohlmeyer on Jul 22 2016, 01:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15345 f3b2605a-c512-4ea7…
efa508d90521
·sjplimp on Jul 22 2016, 01:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15344 f3b2605a-c512-4ea7…
3ceaf974f8e7
·sjplimp on Jul 22 2016, 01:18.

Jul 21 2016

guarantee initialization of local variables
4473577ae00c
·Axel Kohlmeyer on Jul 21 2016, 15:36.
silence compiler warnings for USER-DPD "rx" code
7437674097c0
·Axel Kohlmeyer on Jul 21 2016, 03:19.

Jul 20 2016

Merge branch 'includegroup_nlocal_bugfix' of https://github.
ebc59d582d18
·Axel Kohlmeyer on Jul 20 2016, 22:26.
address issues/bugs reported by coverity scan
29c56f42254f
·Axel Kohlmeyer on Jul 20 2016, 22:26.
Fix latent half_bin_newton_ssa() bug: "includegroup && !binatomflag"
2facd47e3706
·Tim Mattox on Jul 20 2016, 19:55.
make sure class members used in tests are always initialized
86d106600e78
·Axel Kohlmeyer on Jul 20 2016, 04:25.

Jul 19 2016

silence unused variable warnings
b785f85c75bd
·Axel Kohlmeyer on Jul 19 2016, 12:38.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
93497b4cd535
·Axel Kohlmeyer on Jul 19 2016, 12:26.
allow to specify a custom python interpreter with make PYTHON=<python…
b83f51fce5ff
·Axel Kohlmeyer on Jul 19 2016, 00:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15342 f3b2605a-c512-4ea7…
64516e43146b
·sjplimp on Jul 19 2016, 00:08.

Jul 18 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15341 f3b2605a-c512-4ea7…
1e3b96c48650
·sjplimp on Jul 18 2016, 19:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15340 f3b2605a-c512-4ea7…
6e2a74eaf974
·sjplimp on Jul 18 2016, 18:59.

Jul 17 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5519b38bd9ba
·Axel Kohlmeyer on Jul 17 2016, 12:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15339 f3b2605a-c512-4ea7…
0ec028d9f26f
·sjplimp on Jul 17 2016, 00:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15338 f3b2605a-c512-4ea7…
778ae37e6e53
·sjplimp on Jul 17 2016, 00:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15337 f3b2605a-c512-4ea7…
1111c8ba93c9
·sjplimp on Jul 17 2016, 00:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15336 f3b2605a-c512-4ea7…
a6f62209af65
·sjplimp on Jul 17 2016, 00:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15335 f3b2605a-c512-4ea7…
89b839056c0e
·sjplimp on Jul 17 2016, 00:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15334 f3b2605a-c512-4ea7…
596d6840a5eb
·sjplimp on Jul 17 2016, 00:14.

Jul 16 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15333 f3b2605a-c512-4ea7…
a5b6dbea786f
·sjplimp on Jul 16 2016, 22:00.
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@15330 f3b2605a-c512-4ea7…
4bf96ac144ec
·sjplimp on Jul 16 2016, 01:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15329 f3b2605a-c512-4ea7…
ea3984356441
·sjplimp on Jul 16 2016, 01:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15328 f3b2605a-c512-4ea7…
472fe29a8997
·sjplimp on Jul 16 2016, 01:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15324 f3b2605a-c512-4ea7…
a2782baa64a7
·sjplimp on Jul 16 2016, 00:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15323 f3b2605a-c512-4ea7…
2705ddcaab9c
·sjplimp on Jul 16 2016, 00:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15321 f3b2605a-c512-4ea7…
8a4dc62d2c15
·sjplimp on Jul 16 2016, 00:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15318 f3b2605a-c512-4ea7…
eb78022b5a1a
·sjplimp on Jul 16 2016, 00:35.

Jul 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15314 f3b2605a-c512-4ea7…
d32f1ea4c0df
·sjplimp on Jul 15 2016, 18:37.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e85587d25eca
·Axel Kohlmeyer on Jul 15 2016, 12:17.

Jul 14 2016

Merge branch 'pure_locals_plus_ndxAIR_ssa' of https://github.
85599812c491
·Axel Kohlmeyer on Jul 14 2016, 23:03.
USER-DPD: Process each AIR in the SSA without scanning the NeighList. Sorts…
fbf361e478ce
·Tim Mattox on Jul 14 2016, 22:50.
Save build time since only non-pure locals can have ghost neighbors.
691cb955068b
·Tim Mattox on Jul 14 2016, 22:50.
USER-DPD: Track pure locals as AIR #0, and non-pure locals as AIR #1 Non-pure…
f17037c61079
·Tim Mattox on Jul 14 2016, 22:50.
adapt info output for easier parsing
b59911779f14
·Axel Kohlmeyer on Jul 14 2016, 22:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15313 f3b2605a-c512-4ea7…
d326e8a767d6
·sjplimp on Jul 14 2016, 21:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15312 f3b2605a-c512-4ea7…
b399e2e496d4
·sjplimp on Jul 14 2016, 21:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15311 f3b2605a-c512-4ea7…
7d2809dd09b5
·sjplimp on Jul 14 2016, 21:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15310 f3b2605a-c512-4ea7…
4e76c2da5338
·sjplimp on Jul 14 2016, 21:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15309 f3b2605a-c512-4ea7…
2f09c2755ae1
·sjplimp on Jul 14 2016, 21:42.
add support for gaussian distributed particle insertion
2f04cd2bc5d6
·Axel Kohlmeyer on Jul 14 2016, 21:16.
allow floating point numbers for compute_modify extra
ae2194afb0b5
·Axel Kohlmeyer on Jul 14 2016, 20:39.
make fix wall/gran/omp compile again
cca89b7cb2dd
·Axel Kohlmeyer on Jul 14 2016, 13:26.
port changes to fix wall/gran to fix wall/gran/omp
8213a5d6e8e5
·Axel Kohlmeyer on Jul 14 2016, 13:03.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5d0a755ef7a0
·Axel Kohlmeyer on Jul 14 2016, 12:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15306 f3b2605a-c512-4ea7…
35bc617478ed
·sjplimp on Jul 14 2016, 02:08.
add proper bugfix for uninitialized data issue
53fbe4558aae
·Axel Kohlmeyer on Jul 14 2016, 01:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15305 f3b2605a-c512-4ea7…
4b186656067a
·sjplimp on Jul 14 2016, 00:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15304 f3b2605a-c512-4ea7…
5881c6da6f6c
·sjplimp on Jul 14 2016, 00:55.
whitespace cleanup
320a6214f511
·Axel Kohlmeyer on Jul 14 2016, 00:51.
fix serious bug in molecule command, where flags were used uninitialized
f538bd5fc85a
·Axel Kohlmeyer on Jul 14 2016, 00:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15303 f3b2605a-c512-4ea7…
c1fb6c967e3d
·sjplimp on Jul 14 2016, 00:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15302 f3b2605a-c512-4ea7…
6367c3700bd4
·sjplimp on Jul 14 2016, 00:36.

Jul 13 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15301 f3b2605a-c512-4ea7…
6171c774aa49
·sjplimp on Jul 13 2016, 23:36.
USER-DPD: move SSA data structures from Neighbor class to NeighList class This…
71fe537ebcdf
·Tim Mattox on Jul 13 2016, 22:57.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15298 f3b2605a-c512-4ea7…
92e5aae7bb0e
·sjplimp on Jul 13 2016, 16:43.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
53ebd8cfeb5a
·Axel Kohlmeyer on Jul 13 2016, 13:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15295 f3b2605a-c512-4ea7…
e3e7d0280d06
·sjplimp on Jul 13 2016, 01:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15291 f3b2605a-c512-4ea7…
eec4d961c0c9
·sjplimp on Jul 13 2016, 00:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15290 f3b2605a-c512-4ea7…
6ec2346ca0f0
·sjplimp on Jul 13 2016, 00:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15289 f3b2605a-c512-4ea7…
c5aece5b435f
·sjplimp on Jul 13 2016, 00:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15288 f3b2605a-c512-4ea7…
0ff512a6da4e
·sjplimp on Jul 13 2016, 00:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15287 f3b2605a-c512-4ea7…
568c530bfe28
·sjplimp on Jul 13 2016, 00:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15286 f3b2605a-c512-4ea7…
3f802d97c9a2
·sjplimp on Jul 13 2016, 00:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15285 f3b2605a-c512-4ea7…
1df9db5091da
·sjplimp on Jul 13 2016, 00:35.

Jul 12 2016

Merge branch 'merge-qe-qmmm' into lammps-icms
c7e4cf7d332b
·Axel Kohlmeyer on Jul 12 2016, 23:57.
more cleanup and bugifxes for fix qmmm. use proper indexing by atom tag.
bbb642bfb724
·Axel Kohlmeyer on Jul 12 2016, 23:51.
fix bug in assigning covalent radii for qm/mm. cleanups. more message tags
69194a748d14
·Axel Kohlmeyer on Jul 12 2016, 20:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15284 f3b2605a-c512-4ea7…
bf9e82105508
·sjplimp on Jul 12 2016, 19:51.
integrate dihedral style spherical provided by andrew jewett
9998d7f66dc8
·Axel Kohlmeyer on Jul 12 2016, 17:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15283 f3b2605a-c512-4ea7…
dfbecf047fdd
·sjplimp on Jul 12 2016, 16:50.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
cd2fe6f99765
·Axel Kohlmeyer on Jul 12 2016, 13:01.

Jul 11 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15282 f3b2605a-c512-4ea7…
2812b100322b
·sjplimp on Jul 11 2016, 22:57.

Jul 10 2016

Merge branch 'lammps-icms' into merge-qe-qmmm
c4529dc00a4d
·Axel Kohlmeyer on Jul 10 2016, 13:14.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8363441a2804
·Axel Kohlmeyer on Jul 10 2016, 13:03.

Jul 9 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15279 f3b2605a-c512-4ea7…
4484686077fa
·sjplimp on Jul 9 2016, 22:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15278 f3b2605a-c512-4ea7…
a33753ae6f46
·sjplimp on Jul 9 2016, 22:57.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15277 f3b2605a-c512-4ea7…
80b6719d686f
·sjplimp on Jul 9 2016, 22:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15276 f3b2605a-c512-4ea7…
ee6f9b96211a
·sjplimp on Jul 9 2016, 22:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15275 f3b2605a-c512-4ea7…
28faf109808a
·sjplimp on Jul 9 2016, 22:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15274 f3b2605a-c512-4ea7…
6bc507cd6aed
·sjplimp on Jul 9 2016, 22:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15273 f3b2605a-c512-4ea7…
18b0426c99ce
·sjplimp on Jul 9 2016, 22:40.

Jul 8 2016

Merge branch 'lammps-icms' into merge-qe-qmmm
10e059196cd1
·Axel Kohlmeyer on Jul 8 2016, 17:34.
significantly simplify and clean up EC support code in fix qmmm. reduce memory…
7b1ace6890c9
·Axel Kohlmeyer on Jul 8 2016, 15:53.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
381c13020544
·Axel Kohlmeyer on Jul 8 2016, 12:57.
first pass of refactoring for fix qmmm.
511c8f202148
·Axel Kohlmeyer on Jul 8 2016, 01:18.
import code for fix qmmm as provided by carlo & co.
f18138ccacdd
·Axel Kohlmeyer on Jul 8 2016, 01:15.

Jul 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15270 f3b2605a-c512-4ea7…
cdc9712261c2
·sjplimp on Jul 7 2016, 16:39.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
3abac37ec9ad
·Axel Kohlmeyer on Jul 7 2016, 12:36.
adjust shear history based /omp pair styles for support of newton pair on
5284d2d7df33
·Axel Kohlmeyer on Jul 7 2016, 12:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15269 f3b2605a-c512-4ea7…
526f95e05046
·sjplimp on Jul 7 2016, 01:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15266 f3b2605a-c512-4ea7…
10c19a9530b5
·sjplimp on Jul 7 2016, 01:25.

Jul 6 2016

remove some dead code
060d566f7c0c
·Axel Kohlmeyer on Jul 6 2016, 19:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15265 f3b2605a-c512-4ea7…
9da26677c5b8
·sjplimp on Jul 6 2016, 17:52.

lammps/srcrunner

Jul 22 2016

Jul 21 2016

Jul 20 2016

Jul 19 2016

Jul 18 2016

Jul 17 2016

Jul 16 2016

Jul 15 2016

Jul 14 2016

Jul 13 2016

Jul 12 2016

Jul 11 2016

Jul 10 2016

Jul 9 2016

Jul 8 2016

Jul 7 2016

Jul 6 2016

lammps/src
runner