Diffusion lammps (runner) History

lammps/src/KSPACE
runnerfd2ac15c2eade2b8d7135d4…

Sep 2 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
222e9de4c889
·Axel Kohlmeyer on Sep 2 2016, 15:02.

Sep 1 2016

Adding Kokkos version of PPPM
b4785cd03877
·stamoor on Sep 1 2016, 22:53.

Aug 1 2016

more thorough checks on valid numbers when computing box/virial related…
ef2f16a240ae
·Axel Kohlmeyer on Aug 1 2016, 17:52.

Jul 31 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1d17eed48ca5
·Axel Kohlmeyer on Jul 31 2016, 12:54.

Jul 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7…
b5836fa49170
·sjplimp on Jul 30 2016, 16:47.

Jul 29 2016

correctly initialize natoms_original variable in ewald/disp and call qsum_qsq()…
edd6cb1f3e25
·Axel Kohlmeyer on Jul 29 2016, 17:58.

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

denom_lj is used in some derived classes, so we need to initialize both…
ac74863ab07f
·Axel Kohlmeyer on Jul 27 2016, 22:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7…
ddd85f006cc8
·sjplimp on Jul 27 2016, 16:04.
Added back in denom_lj variable, which is used by some subclasses in other…
46f034d1a8a4
·Iain Bethune on Jul 27 2016, 10:58.

Jul 26 2016

Added optimised pair_lj_* code from master
b928f98006d1
·Iain Bethune on Jul 26 2016, 16:22.

May 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7…
876b033ea862
·sjplimp on May 31 2016, 18:33.

May 13 2016

make certain, that per atom storage is consistently allocated for per-atom…
4c07a99a7a88
·Axel Kohlmeyer on May 13 2016, 18:04.

Apr 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7…
eb8fdc4ab680
·sjplimp on Apr 15 2016, 18:08.
make certain that "nevery" flags have sane values
f81130561eb4
·Axel Kohlmeyer on Apr 15 2016, 11:47.

Feb 9 2016

Merge remote branch 'lammps-ro/master' into lammps-icms
6ed1f1df2f87
·Axel Kohlmeyer on Feb 9 2016, 13:56.

Feb 8 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7…
9e20448834a5
·sjplimp on Feb 8 2016, 17:18.

Dec 15 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14372 f3b2605a-c512-4ea7…
0939eb1ee963
·sjplimp on Dec 15 2015, 23:30.

Dec 11 2015

Merge branch 'merge-pull-22' into lammps-icms
de060a56ad58
·Axel Kohlmeyer on Dec 11 2015, 13:35.

Dec 10 2015

Fix an issue with usage of isfinite
4099f540dd26
·crtrott on Dec 10 2015, 19:48.

Oct 31 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1e9a4cc4b808
·Axel Kohlmeyer on Oct 31 2015, 15:54.

Oct 30 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7…
354e20f43157
·sjplimp on Oct 30 2015, 21:04.

Oct 23 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7…
cee848f94865
·sjplimp on Oct 23 2015, 00:06.

Oct 21 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7…
8a10c55a3b2c
·sjplimp on Oct 21 2015, 21:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7…
9a878cdd6718
·sjplimp on Oct 21 2015, 20:29.

Oct 15 2015

some more tweaks and corrections for r-RESPA compute_outer() methods
1be945d294cd
·Axel Kohlmeyer on Oct 15 2015, 22:27.
fix logic errors in r-RESPA compute-outer methods
fa60ce212390
·Axel Kohlmeyer on Oct 15 2015, 15:28.

Oct 7 2015

make sure g_ewald_old is initialized in corner case.
d220c6bde08d
·Axel Kohlmeyer on Oct 7 2015, 00:28.
avoid using unitialized values in corner cases for Pair::compute_outer()
40cb3e0bc890
·Axel Kohlmeyer on Oct 7 2015, 00:26.
plug memory leak
05ce3543765f
·Axel Kohlmeyer on Oct 7 2015, 00:07.

Oct 6 2015

silence compiler warnings
21dcbd5c7b57
·Axel Kohlmeyer on Oct 6 2015, 23:29.
respect scalar_pressure_flag consistently
1e9688052db6
·Axel Kohlmeyer on Oct 6 2015, 22:26.

Sep 30 2015

correct explicit NULL pointer dereference bug
f146e718c5bb
·Axel Kohlmeyer on Sep 30 2015, 22:14.

Sep 27 2015

correct out-of-bounds access
d1332822ed3e
·Axel Kohlmeyer on Sep 27 2015, 18:17.

Aug 28 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7…
ce59e32d1cf6
·sjplimp on Aug 28 2015, 22:00.

Aug 26 2015

remove broken and unused pppm/tip4p/cg kspace style
5049cb79a295
·Axel Kohlmeyer on Aug 26 2015, 06:25.

Aug 19 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13903 f3b2605a-c512-4ea7…
2f55b6da36a3
·sjplimp on Aug 19 2015, 16:55.

Jul 25 2015

fix typo in comments
94c795af4206
·Axel Kohlmeyer on Jul 25 2015, 14:38.

May 15 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13467 f3b2605a-c512-4ea7…
6106843d57af
·sjplimp on May 15 2015, 18:51.
Merge remote branch 'lammps-ro/master' into lammps-icms
437099b1e237
·Axel Kohlmeyer on May 15 2015, 12:12.

May 14 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13460 f3b2605a-c512-4ea7…
09581bb143a6
·sjplimp on May 14 2015, 16:42.

Mar 28 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f83f55aac1de
·Axel Kohlmeyer on Mar 28 2015, 13:10.

Mar 27 2015

alternative bugfix for the reset_box() issue reported by kasra
d78bc59e0645
·Axel Kohlmeyer on Mar 27 2015, 22:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7…
d72fcf5acca3
·sjplimp on Mar 27 2015, 14:41.

Mar 26 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
99d694e5d5b4
·Axel Kohlmeyer on Mar 26 2015, 12:42.

Mar 25 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13290 f3b2605a-c512-4ea7…
b977c7a13b4b
·sjplimp on Mar 25 2015, 17:03.

Mar 24 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
895cb00e98cf
·Axel Kohlmeyer on Mar 24 2015, 19:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13280 f3b2605a-c512-4ea7…
ac0b1d1ac371
·sjplimp on Mar 24 2015, 00:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7…
84a5ec39ec21
·sjplimp on Mar 24 2015, 00:30.

Feb 24 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
cd433a8b616a
·Axel Kohlmeyer on Feb 24 2015, 16:38.
Fixing a few bugs in Kokkos
da43baf1ffbf
·stamoor on Feb 24 2015, 00:45.

Feb 20 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
7af1fc13f806
·Axel Kohlmeyer on Feb 20 2015, 14:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13135 f3b2605a-c512-4ea7…
4e8c2824e3e4
·pscrozi on Feb 20 2015, 00:38.

Feb 13 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13112 f3b2605a-c512-4ea7…
9312336d24c5
·sjplimp on Feb 13 2015, 23:15.

Feb 11 2015

import improved documentation for pppm/disp from rolf
cfb62d3358b3
·Axel Kohlmeyer on Feb 11 2015, 14:09.

Jan 20 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8d532d93e929
·Axel Kohlmeyer on Jan 20 2015, 13:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7…
4a975dd8cf07
·sjplimp on Jan 20 2015, 00:49.

Jan 19 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7…
1eb5be159143
·sjplimp on Jan 19 2015, 23:14.

Dec 2 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7…
aeb7fec23aa9
·sjplimp on Dec 2 2014, 03:15.

Nov 26 2014

next and hopefully final set of MPI_STATUS_IGNORE changes
8f1e626e217a
·Axel Kohlmeyer on Nov 26 2014, 18:21.

Nov 25 2014

use MPI_STATUS_IGNORE where possible
cb0a9998bd92
·Axel Kohlmeyer on Nov 25 2014, 23:44.

Nov 20 2014

another batch of dead code removal and cleanups
1a462cba2f1b
·Axel Kohlmeyer on Nov 20 2014, 18:41.

Nov 18 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
416f6c25e56d
·Axel Kohlmeyer on Nov 18 2014, 16:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12715 f3b2605a-c512-4ea7…
21ac09ad9c9c
·sjplimp on Nov 18 2014, 01:17.

Oct 21 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7…
7518fae9bcff
·sjplimp on Oct 21 2014, 19:09.
update C++ headers with emacs mode cookies
35d8036e3236
·Axel Kohlmeyer on Oct 21 2014, 18:00.

Oct 20 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12637 f3b2605a-c512-4ea7…
f350cc4ec77b
·sjplimp on Oct 20 2014, 23:17.

Oct 9 2014

abort with an error, if ewald/disp is used with fix qeq or compute fep
87d6b4db8dda
·Axel Kohlmeyer on Oct 9 2014, 23:59.
part one of the qsum_qsq() cleanup, bugfix, and synchronization.
fb80e530a4b6
·Axel Kohlmeyer on Oct 9 2014, 22:58.

Oct 8 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7…
166a9c5bc791
·sjplimp on Oct 8 2014, 01:03.

Oct 6 2014

allow external facilities to indicate that qsum_qsq() needs to be called from…
1fc3b191ad9b
·Axel Kohlmeyer on Oct 6 2014, 20:21.

Sep 27 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
9dd1fd29b218
·Axel Kohlmeyer on Sep 27 2014, 12:34.

Sep 26 2014

Fixed memory error in ewald_disp.cpp
e8b64a9080fd
·stamoor on Sep 26 2014, 20:45.

Aug 26 2014

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@12348 f3b2605a-c512-4ea7…
4ea728dc8007
·sjplimp on Aug 25 2014, 18:01.

Aug 19 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
39a94bfbdca2
·Axel Kohlmeyer on Aug 19 2014, 15:48.

Aug 14 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7…
0f6eb0877ebc
·sjplimp on Aug 14 2014, 18:30.

Aug 8 2014

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.
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

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12274 f3b2605a-c512-4ea7…
3f3446e8dded
·sjplimp on Aug 7 2014, 16:23.

Aug 5 2014

add test for invalid box dimension to demystify PPPM out of range errors
a67fb36bab47
·Axel Kohlmeyer on Aug 5 2014, 18:10.

Aug 4 2014

remove redundant TIP4P check and signal if TIP4P is used PPPM
006f747f27a3
·Axel Kohlmeyer on Aug 4 2014, 23:35.

Aug 1 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12237 f3b2605a-c512-4ea7…
3dace181b778
·sjplimp on Aug 1 2014, 16:42.

Jul 31 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12235 f3b2605a-c512-4ea7…
8b6dd56190fc
·sjplimp on Jul 31 2014, 23:39.
correct logic bug in pppm+tip4p pair style settings
ce0827c3d970
·Axel Kohlmeyer on Jul 31 2014, 21:03.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f3a3c6150610
·Axel Kohlmeyer on Jul 31 2014, 17:07.

Jul 30 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12233 f3b2605a-c512-4ea7…
e8dd5814f3da
·sjplimp on Jul 30 2014, 19:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12231 f3b2605a-c512-4ea7…
fe1ade5fad2b
·sjplimp on Jul 30 2014, 16:59.

Jul 29 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
909a9ff697e2
·Axel Kohlmeyer on Jul 29 2014, 21:13.

Jul 28 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12208 f3b2605a-c512-4ea7…
65a76deb45b1
·sjplimp on Jul 28 2014, 22:13.

Jul 25 2014

enforce using a tip4p compatible kspace style with tip4p pair style.
0ba44e7c26e7
·Axel Kohlmeyer on Jul 25 2014, 13:07.

May 16 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12000 f3b2605a-c512-4ea7…
32d641d3f970
·sjplimp on May 16 2014, 22:57.

May 14 2014

fix compile errors/warnings introduced by may 13 patch
1d825a887cb6
·Axel Kohlmeyer on May 14 2014, 13:56.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f9f7283fa5c5
·Axel Kohlmeyer on May 14 2014, 13:18.

May 13 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11978 f3b2605a-c512-4ea7…
6c06a66ae7b1
·sjplimp on May 13 2014, 17:23.

May 2 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11907 f3b2605a-c512-4ea7…
8bee4ef5966a
·sjplimp on May 2 2014, 23:49.

Apr 30 2014

next batch of code cleanup based on compiler warnings
0fbda306f930
·Axel Kohlmeyer on Apr 30 2014, 14:08.

Apr 29 2014

another round of removing unused variables
e6c72491430d
·Axel Kohlmeyer on Apr 29 2014, 19:01.