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Diffusion lammps (master) Graph

lammps/src/KSPACE
master

History Graph

CommitAuthorDetailsCommitted
0966e14e73a7Steve Plimpton
more changes to rRESPA neighbor lists 
Oct 18 2017
4ec07422f07cAxel Kohlmeyer
avoid division by zero when using cutoff 0.0 with pair_modify shift yes 
Jul 15 2017
c24fca61f37aAxel Kohlmeyer
fix possible uninitialized data access with pppm and pppm/disp 
Jul 13 2017
9eeb97b039f7sjplimp/GitHub
Merge pull request #544 from akohlmey/tip4p-triclinic 
Jul 3 2017
73b948dcfc97Axel Kohlmeyer
pppm must be fully reinitialized after switching to triclinic box to avoid… 
Jun 23 2017
c5430b0a2607Axel Kohlmeyer
print info messages when changing qqr2e constant in fully CHARMM compatible… 
Jun 23 2017
488d1b7a79fcAxel Kohlmeyer
correct find_M() function in pppm/tip4p to properly account for ghost atoms not… 
Jun 22 2017
60c3f3d64c58Steve Plimpton
use CHARMM energy conversion factor with new CHARMM pair styles 
Jun 22 2017
b9029ada7785Axel Kohlmeyer
fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p 
Jun 22 2017
2988508cee98Axel Kohlmeyer
correct indexing bug in pair style lj/long/tip4p/long 
Jun 20 2017
2e728972e21eAxel Kohlmeyer
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and… 
Jun 7 2017
4b8d2e829c24Axel Kohlmeyer
triclinic member variable is referenced in destructor and thus must be… 
May 30 2017
51fc386e7224Axel Kohlmeyer
correct the inner loop range for resetting cutoffs when redefining a pair style 
May 16 2017
dcc5472cba99sjplimp/GitHub
Merge pull request #452 from akohlmey/small-fixes-and-updates 
May 4 2017
addd87c0f7a4Steve Plimpton
new Section package and start doc pages and build scripts 
May 4 2017
197ce4580b29Axel Kohlmeyer
avoid division by zero also for ewald/disp 
Apr 21 2017
8f1451183198Axel Kohlmeyer
avoid division by zero by initializing unset (=automatic) g_ewald parameters to… 
Apr 21 2017
28bdebd3c045Axel Kohlmeyer
avoid segfault when calling PPPM*::memory_usage() before grid communication is… 
Mar 28 2017
394e9b42b06aSteve Plimpton
new CHARMM pair styles with force swithing/shifting 
Mar 24 2017
554531a302d7Axel Kohlmeyer
update permissions 
Mar 20 2017
7dd60f97377aRichard Berger
Fix typos in src files 
Mar 6 2017
1cd4c48cccdbSteve Plimpton
new SNAP potential for W 
Feb 21 2017
cb982f2f28abSteve Plimpton
sync 13Feb17 patch back to GH 
Feb 13 2017
191453e1c73dAxel Kohlmeyer
Merge branch 'master' into fft-cleanup 
Feb 3 2017
9d1991bf840cAxel Kohlmeyer
remove support for obsolete legacy FFT libraries and point -DFFT_FFTW to FFTW3 
Feb 2 2017
2023fa28e017Dan Ibanez
consistent #ifdefs for fft3d variable (2) 
Jan 27 2017
5b29515849adDan Ibanez
fft3d: use C++ loop declarations 
Jan 27 2017
5b18421dd204Dan Ibanez
fft3d : remove unused variables 
Jan 27 2017
cf95ea070973Dan Ibanez
fft3d: only declare variables when used 
Jan 27 2017
6a74a81da023Dan Ibanez
consistent #ifdefs for fft3d variable 
Jan 27 2017
3f46b6d7829aAxel Kohlmeyer
fix bugs from incorrect code synchronization 
Jan 16 2017
5abd6e512250Axel Kohlmeyer
reordering operations in Pair::init_style() to avoid segfaults w/o a kspace… 
Jan 16 2017
c31f1e9f2252Steve Plimpton
add fix mscg command, example, lib 
Jan 9 2017
142770cb2a69Steve Plimpton
enable pppm/tip4p to work with triclinic 
Jan 6 2017
83da5d3b5d6fsjplimp/GitHub
Merge pull request #323 from akohlmey/pppm-cg-triclinic 
Jan 6 2017
f6a819580c6bSteve Plimpton
pair TIP4P bug fix for cutoffs >> box size 
Jan 6 2017
634eb357d2a7Axel Kohlmeyer
synchronize pppm/cg with pppm and remove block on triclinic 
Dec 24 2016
ae5764beac4eSteve Plimpton
added functionity to lib interface 
Dec 14 2016
a5c6104d6403Anders Hafreager
Initialize pointers in KSPACE 
Nov 7 2016
f0131393e00asjplimp/GitHub
Merge pull request #248 from akohlmey/collected-small-fixes 
Nov 4 2016
c8f4b55588acAxel Kohlmeyer
avoid uninitialized data for using ewald/disp with lj only 
Nov 1 2016
782a3280807eAxel Kohlmeyer
avoid memory leaks when using kspace solvers for lennard-jones 
Nov 1 2016
e81ae21dbd3aAxel Kohlmeyer
do not access uninitialized data for ewald/disp and pppm/disp 
Nov 1 2016
35753b8f089eAxel Kohlmeyer
add error location propagation to force->bounds() and force->boundsbig() 
Oct 26 2016
9b2d5ff3e72dAxel Kohlmeyer
remove executable permissions on non-executables and non-scripts 
Sep 8 2016
3bb3c1a45c81Steve Plimpton
add pppm/kk and fix reax/c issues 
Sep 6 2016
b5836fa49170sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7… 
Jul 30 2016
ae255c847bf7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7… 
Jul 28 2016
ddd85f006cc8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7… 
Jul 27 2016
876b033ea862sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… 
May 31 2016
eb8fdc4ab680sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7… 
Apr 15 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
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
ce59e32d1cf6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7… 
Aug 28 2015
2f55b6da36a3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13903 f3b2605a-c512-4ea7… 
Aug 19 2015
6106843d57afsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13467 f3b2605a-c512-4ea7… 
May 15 2015
09581bb143a6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13460 f3b2605a-c512-4ea7… 
May 14 2015
d72fcf5acca3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7… 
Mar 27 2015
b977c7a13b4bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13290 f3b2605a-c512-4ea7… 
Mar 25 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
da43baf1ffbfstamoor
Fixing a few bugs in Kokkos 
Feb 24 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
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
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
f350cc4ec77bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12637 f3b2605a-c512-4ea7… 
Oct 20 2014
166a9c5bc791sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7… 
Oct 8 2014
e8b64a9080fdstamoor
Fixed memory error in ewald_disp.cpp 
Sep 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
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
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
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
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
65a76deb45b1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12208 f3b2605a-c512-4ea7… 
Jul 28 2014
32d641d3f970sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12000 f3b2605a-c512-4ea7… 
May 16 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
f461504c9398sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7… 
Apr 18 2014
121e237acd8fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11792 f3b2605a-c512-4ea7… 
Apr 15 2014
1fac1d41fa78sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11789 f3b2605a-c512-4ea7… 
Apr 15 2014
09168613150esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11777 f3b2605a-c512-4ea7… 
Apr 11 2014
4c7099516540sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11763 f3b2605a-c512-4ea7… 
Apr 9 2014
d94811f0e82estamoor
Removed redundant class variables 
Apr 9 2014
c0fbdbefaa4csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11756 f3b2605a-c512-4ea7… 
Apr 9 2014
ce9b5d2f3fa3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11702 f3b2605a-c512-4ea7… 
Apr 4 2014
d54bd651a3d1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11646 f3b2605a-c512-4ea7… 
Mar 19 2014
7b291636cf3bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11633 f3b2605a-c512-4ea7… 
Mar 14 2014
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