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Diffusion lammps (lammps-icms) Graph

lammps/src/KSPACE
lammps-icms

History Graph

CommitAuthorDetailsCommitted
222e9de4c889Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Sep 2 2016
b4785cd03877stamoor
Adding Kokkos version of PPPM 
Sep 1 2016
ef2f16a240aeAxel Kohlmeyer
more thorough checks on valid numbers when computing box/virial related… 
Aug 1 2016
1d17eed48ca5Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 31 2016
b5836fa49170sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7… 
Jul 30 2016
edd6cb1f3e25Axel Kohlmeyer
correctly initialize natoms_original variable in ewald/disp and call qsum_qsq()… 
Jul 29 2016
ae255c847bf7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7… 
Jul 28 2016
ac74863ab07fAxel Kohlmeyer
denom_lj is used in some derived classes, so we need to initialize both… 
Jul 27 2016
ddd85f006cc8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7… 
Jul 27 2016
46f034d1a8a4Iain Bethune
Added back in denom_lj variable, which is used by some subclasses in other… 
Jul 27 2016
b928f98006d1Iain Bethune
Added optimised pair_lj_* code from master 
Jul 26 2016
876b033ea862sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… 
May 31 2016
4c07a99a7a88Axel Kohlmeyer
make certain, that per atom storage is consistently allocated for per-atom… 
May 13 2016
eb8fdc4ab680sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7… 
Apr 15 2016
f81130561eb4Axel Kohlmeyer
make certain that "nevery" flags have sane values 
Apr 15 2016
6ed1f1df2f87Axel Kohlmeyer
Merge remote branch 'lammps-ro/master' into lammps-icms 
Feb 9 2016
9e20448834a5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7… 
Feb 8 2016
0939eb1ee963sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14372 f3b2605a-c512-4ea7… 
Dec 15 2015
de060a56ad58Axel Kohlmeyer
Merge branch 'merge-pull-22' into lammps-icms 
Dec 11 2015
4099f540dd26crtrott
Fix an issue with usage of isfinite 
Dec 10 2015
1e9a4cc4b808Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 31 2015
354e20f43157sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7… 
Oct 30 2015
cee848f94865sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7… 
Oct 23 2015
8a10c55a3b2csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7… 
Oct 21 2015
9a878cdd6718sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7… 
Oct 21 2015
1be945d294cdAxel Kohlmeyer
some more tweaks and corrections for r-RESPA compute_outer() methods 
Oct 15 2015
fa60ce212390Axel Kohlmeyer
fix logic errors in r-RESPA compute-outer methods 
Oct 15 2015
d220c6bde08dAxel Kohlmeyer
make sure g_ewald_old is initialized in corner case. 
Oct 7 2015
40cb3e0bc890Axel Kohlmeyer
avoid using unitialized values in corner cases for Pair::compute_outer() 
Oct 7 2015
05ce3543765fAxel Kohlmeyer
plug memory leak 
Oct 7 2015
21dcbd5c7b57Axel Kohlmeyer
silence compiler warnings 
Oct 6 2015
1e9688052db6Axel Kohlmeyer
respect scalar_pressure_flag consistently 
Oct 6 2015
f146e718c5bbAxel Kohlmeyer
correct explicit NULL pointer dereference bug 
Sep 30 2015
d1332822ed3eAxel Kohlmeyer
correct out-of-bounds access 
Sep 27 2015
ce59e32d1cf6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7… 
Aug 28 2015
5049cb79a295Axel Kohlmeyer
remove broken and unused pppm/tip4p/cg kspace style 
Aug 26 2015
2f55b6da36a3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13903 f3b2605a-c512-4ea7… 
Aug 19 2015
94c795af4206Axel Kohlmeyer
fix typo in comments 
Jul 25 2015
6106843d57afsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13467 f3b2605a-c512-4ea7… 
May 15 2015
437099b1e237Axel Kohlmeyer
Merge remote branch 'lammps-ro/master' into lammps-icms 
May 15 2015
09581bb143a6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13460 f3b2605a-c512-4ea7… 
May 14 2015
f83f55aac1deAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Mar 28 2015
d78bc59e0645Axel Kohlmeyer
alternative bugfix for the reset_box() issue reported by kasra 
Mar 27 2015
d72fcf5acca3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7… 
Mar 27 2015
99d694e5d5b4Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Mar 26 2015
b977c7a13b4bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13290 f3b2605a-c512-4ea7… 
Mar 25 2015
895cb00e98cfAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Mar 24 2015
ac0b1d1ac371sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13280 f3b2605a-c512-4ea7… 
Mar 24 2015
84a5ec39ec21sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7… 
Mar 24 2015
cd433a8b616aAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Feb 24 2015
da43baf1ffbfstamoor
Fixing a few bugs in Kokkos 
Feb 24 2015
7af1fc13f806Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Feb 20 2015
4e8c2824e3e4pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13135 f3b2605a-c512-4ea7… 
Feb 20 2015
9312336d24c5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13112 f3b2605a-c512-4ea7… 
Feb 13 2015
cfb62d3358b3Axel Kohlmeyer
import improved documentation for pppm/disp from rolf 
Feb 11 2015
8d532d93e929Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jan 20 2015
4a975dd8cf07sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7… 
Jan 20 2015
1eb5be159143sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7… 
Jan 19 2015
aeb7fec23aa9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7… 
Dec 2 2014
8f1e626e217aAxel Kohlmeyer
next and hopefully final set of MPI_STATUS_IGNORE changes 
Nov 26 2014
cb0a9998bd92Axel Kohlmeyer
use MPI_STATUS_IGNORE where possible 
Nov 25 2014
1a462cba2f1bAxel Kohlmeyer
another batch of dead code removal and cleanups 
Nov 20 2014
416f6c25e56dAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Nov 18 2014
21ac09ad9c9csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12715 f3b2605a-c512-4ea7… 
Nov 18 2014
7518fae9bcffsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7… 
Oct 21 2014
35d8036e3236Axel Kohlmeyer
update C++ headers with emacs mode cookies 
Oct 21 2014
f350cc4ec77bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12637 f3b2605a-c512-4ea7… 
Oct 20 2014
87d6b4db8ddaAxel Kohlmeyer
abort with an error, if ewald/disp is used with fix qeq or compute fep 
Oct 9 2014
fb80e530a4b6Axel Kohlmeyer
part one of the qsum_qsq() cleanup, bugfix, and synchronization. 
Oct 9 2014
166a9c5bc791sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7… 
Oct 8 2014
1fc3b191ad9bAxel Kohlmeyer
allow external facilities to indicate that qsum_qsq() needs to be called from… 
Oct 6 2014
9dd1fd29b218Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Sep 27 2014
e8b64a9080fdstamoor
Fixed memory error in ewald_disp.cpp 
Sep 26 2014
54576e2b35baAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Aug 26 2014
b74fcc80ac13sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12350 f3b2605a-c512-4ea7… 
Aug 25 2014
4ea728dc8007sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12348 f3b2605a-c512-4ea7… 
Aug 25 2014
39a94bfbdca2Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Aug 19 2014
0f6eb0877ebcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7… 
Aug 14 2014
c1e12f950867sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12285 f3b2605a-c512-4ea7… 
Aug 8 2014
fa56793bdc25Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Aug 8 2014
9026afed5cf9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12284 f3b2605a-c512-4ea7… 
Aug 8 2014
3f3446e8ddedsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12274 f3b2605a-c512-4ea7… 
Aug 7 2014
a67fb36bab47Axel Kohlmeyer
add test for invalid box dimension to demystify PPPM out of range errors 
Aug 5 2014
006f747f27a3Axel Kohlmeyer
remove redundant TIP4P check and signal if TIP4P is used PPPM 
Aug 4 2014
3dace181b778sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12237 f3b2605a-c512-4ea7… 
Aug 1 2014
8b6dd56190fcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12235 f3b2605a-c512-4ea7… 
Jul 31 2014
ce0827c3d970Axel Kohlmeyer
correct logic bug in pppm+tip4p pair style settings 
Jul 31 2014
f3a3c6150610Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 31 2014
e8dd5814f3dasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12233 f3b2605a-c512-4ea7… 
Jul 30 2014
fe1ade5fad2bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12231 f3b2605a-c512-4ea7… 
Jul 30 2014
909a9ff697e2Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 29 2014
65a76deb45b1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12208 f3b2605a-c512-4ea7… 
Jul 28 2014
0ba44e7c26e7Axel Kohlmeyer
enforce using a tip4p compatible kspace style with tip4p pair style. 
Jul 25 2014
32d641d3f970sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12000 f3b2605a-c512-4ea7… 
May 16 2014
1d825a887cb6Axel Kohlmeyer
fix compile errors/warnings introduced by may 13 patch 
May 14 2014
f9f7283fa5c5Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
May 14 2014
6c06a66ae7b1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11978 f3b2605a-c512-4ea7… 
May 13 2014
8bee4ef5966asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11907 f3b2605a-c512-4ea7… 
May 2 2014
0fbda306f930Axel Kohlmeyer
next batch of code cleanup based on compiler warnings 
Apr 30 2014
e6c72491430dAxel Kohlmeyer
another round of removing unused variables 
Apr 29 2014
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