Diffusion lammps (master) History

lammps/src
master39cec5cc191e7a789dbc36d…

Jul 28 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7…
ae255c847bf7
·sjplimp on Jul 28 2016, 00:51.

Jul 27 2016

Fixed memory leak from rlist
2479d8031cc8
·athomps on Jul 27 2016, 23:16.
denom_lj is used in some derived classes, so we need to initialize both…
ac74863ab07f
·Axel Kohlmeyer on Jul 27 2016, 22:55.
MPI send buffers should accept pointers to const data
b72f2cbc323f
·Axel Kohlmeyer on Jul 27 2016, 22:28.
fix uninitialized data bug in fix shake
feff85c3551c
·Axel Kohlmeyer on Jul 27 2016, 22:27.
correct use of MPI data types (always those fortran programmers...)
54e4e7a92772
·Axel Kohlmeyer on Jul 27 2016, 21:48.
Fixing Kokkos memory issue
6b79bbfaf39d
·stamoor on Jul 27 2016, 17:48.
Check the correct argument for dipole/dlm
b09c2a0bf4d2
·Iain Bethune on Jul 27 2016, 16:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7…
ddd85f006cc8
·sjplimp on Jul 27 2016, 16:04.
Merge branch 'merge-pull-124' into lammps-icms
f0d1800734ed
·Axel Kohlmeyer on Jul 27 2016, 13:59.
rename dlm option to dipole/dlm and turn on dipole flag with it as well
671ca115f9d0
·Axel Kohlmeyer on Jul 27 2016, 13:56.
port optimizations from pair style lj/sf/dipole/sf to lj/sf/dipole/sf/omp
ef05a24f8773
·Axel Kohlmeyer on Jul 27 2016, 13:27.
Merge branch 'optimised_pair_lj' of https://github.com/ibethune/lammps into…
6fd5b9b3ddf8
·Axel Kohlmeyer on Jul 27 2016, 12:59.
Added back in denom_lj variable, which is used by some subclasses in other…
46f034d1a8a4
·Iain Bethune on Jul 27 2016, 10:58.
Remove the long_14* files, not relevant for this feature branch
9670f5dedf68
·Iain Bethune on Jul 27 2016, 10:09.

Jul 26 2016

some small tweaks and fixes to fix_n*_sphere*.cpp files
c3473f7ca805
·Axel Kohlmeyer on Jul 26 2016, 22:41.
Merge branch 'dlm' of https://github.com/ibethune/lammps into merge-pull-122
4a736370efde
·Axel Kohlmeyer on Jul 26 2016, 20:59.
Set up branch with load balancing code from master
fd8794f52a30
·Iain Bethune on Jul 26 2016, 16:28.
Added optimised pair_lj_* code from master
b928f98006d1
·Iain Bethune on Jul 26 2016, 16:22.
DLM code from master
73db42104816
·Iain Bethune on Jul 26 2016, 15:38.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
0ad5a1775d68
·Axel Kohlmeyer on Jul 26 2016, 12:39.

Jul 25 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15368 f3b2605a-c512-4ea7…
8c04540e8a48
·sjplimp on Jul 25 2016, 21:55.
no need to use a cast on atom->ntypes
a6eb7d022792
·Axel Kohlmeyer on Jul 25 2016, 15:07.
formatting and comment cleanup in fix_qmmm to be more consistent with LAMMPS
0f9c14485a93
·Axel Kohlmeyer on Jul 25 2016, 12:50.
USER-QMMM enhancement from carlo cavazzoni that moves computation from MM to QM…
7ce10e8a9ebe
·Axel Kohlmeyer on Jul 25 2016, 12:46.

Jul 24 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
44694867075e
·Axel Kohlmeyer on Jul 24 2016, 23:46.

Jul 23 2016

remove useless and dead code.
960be2dd72d6
·Axel Kohlmeyer on Jul 23 2016, 18:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15367 f3b2605a-c512-4ea7…
751786364deb
·sjplimp on Jul 23 2016, 18:11.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
01881e6fcc2d
·Axel Kohlmeyer on Jul 23 2016, 12:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15364 f3b2605a-c512-4ea7…
08ac3d54dd94
·sjplimp on Jul 23 2016, 02:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15361 f3b2605a-c512-4ea7…
c04c7756318e
·sjplimp on Jul 23 2016, 01:04.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15357 f3b2605a-c512-4ea7…
2f936d5e564b
·sjplimp on Jul 23 2016, 00:57.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15356 f3b2605a-c512-4ea7…
87a6c1368f6f
·sjplimp on Jul 23 2016, 00:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15355 f3b2605a-c512-4ea7…
cff65b956adc
·sjplimp on Jul 23 2016, 00:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15354 f3b2605a-c512-4ea7…
87bfe1941b6f
·sjplimp on Jul 23 2016, 00:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15353 f3b2605a-c512-4ea7…
e519cfb1dccb
·sjplimp on Jul 23 2016, 00:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15351 f3b2605a-c512-4ea7…
0659a1fc5a1c
·sjplimp on Jul 23 2016, 00:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15350 f3b2605a-c512-4ea7…
ff10357ef205
·sjplimp on Jul 23 2016, 00:10.

Jul 22 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15349 f3b2605a-c512-4ea7…
f9a4b697a49e
·sjplimp on Jul 22 2016, 23:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15348 f3b2605a-c512-4ea7…
0f71c66b6fe5
·sjplimp on Jul 22 2016, 23:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15347 f3b2605a-c512-4ea7…
f7c2fdf33543
·sjplimp on Jul 22 2016, 21:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15346 f3b2605a-c512-4ea7…
137f19ba9fbb
·sjplimp on Jul 22 2016, 21:41.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2a030dea7509
·Axel Kohlmeyer on Jul 22 2016, 13:21.
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.

lammps/srcmaster39cec5cc191e7a789dbc36d…

Jul 28 2016

Jul 27 2016

Jul 26 2016

Jul 25 2016

Jul 24 2016

Jul 23 2016

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

lammps/src
master39cec5cc191e7a789dbc36d…