Homec4science
Diffusion lammps (master) Graph

lammps/src/USER-REAXC
master

History Graph

CommitAuthorDetailsCommitted
eecd2fbaee77Stan Moore
Remove hardcoded value in fix_qeq_reax 
Oct 5 2017
3653f4012013Stan Moore
Reduce unnecessary communication in fix_qeq_reax 
Oct 4 2017
733ea61bf107Axel Kohlmeyer
correct typo in USER-REAXC code 
Jul 21 2017
61b1487cbd93Axel Kohlmeyer
avoid division by zero in reaxff bond interaction computations in very rare… 
Jul 21 2017
148364949e21Axel Kohlmeyer
fix memory corruption issue in fix reax/c/species 
Jul 18 2017
4ad952899922Axel Kohlmeyer
safer handling of memory management for lists in reax/c 
Jul 18 2017
32ca58bdf23cAxel Kohlmeyer
whitespace cleanup 
Jul 13 2017
111786e92e0fAxel Kohlmeyer
avoid trying to free NULL pointers and reallocate storage for OpenMP, when not… 
Jul 13 2017
132cee984051Axel Kohlmeyer
protect warning printf()s to be only printed on rank 0 
Jul 13 2017
609c8b1e8774Axel Kohlmeyer
add flag to reax/c system struct to signaling, whether OpenMP is active 
Jul 13 2017
734729b0a4d5Axel Kohlmeyer
avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address… 
Jul 12 2017
0cfe8980d4caAxel Kohlmeyer
dead code removal 
Jun 21 2017
8c54fcd1b6c9Axel Kohlmeyer
cleanup from aidan for fix reax/c/species and its KOKKOS version 
Jun 19 2017
2686b7f830f8Axel Kohlmeyer
simplify compatibility check for fix reax/c/bonds with pair styles 
Jun 9 2017
d3a863e7af1cAxel Kohlmeyer
when identifying molecules/clusters fall back to unfiltered coordinates for… 
Jun 9 2017
64e8000720ecAxel Kohlmeyer
expand error message requiring a reax/c derived pair style 
Jun 9 2017
9222278fb5faAxel Kohlmeyer
match reax/c pair style variants against prefix and not full name 
Jun 9 2017
302599640791Axel Kohlmeyer
Merge branch 'master' into add-user-reaxc-omp 
May 31 2017
d2b65590392eStan Moore
Fixing issue in fix_qeq_reax 
May 31 2017
412cb8f089bbAxel Kohlmeyer
avoid hang in fix reax/c/species when multiple atoms have the exact same x… 
May 30 2017
0a2fe705114cAxel Kohlmeyer
remove redundant code from fix qeq/reax and qeq/reax/omp 
May 25 2017
0e3cfbc007c8Axel Kohlmeyer
remove trailing whitespace 
May 24 2017
5345ad2da7bdAxel Kohlmeyer
merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. 
May 24 2017
bb890941ca40Axel Kohlmeyer
first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC 
May 24 2017
7f9a331c7355Steve Plimpton
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue 
May 16 2017
abeb1e096ab6Axel Kohlmeyer
add support for gzip compressed output to fix reax/bonds, reax/c/bonds and… 
May 10 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
4bad52f30c8eAxel Kohlmeyer
fix typos 
Apr 17 2017
3a054d1a82b2Richard Berger
Fix more typos in src files 
Mar 7 2017
f6a819580c6bSteve Plimpton
pair TIP4P bug fix for cutoffs >> box size 
Jan 6 2017
d9891abdf4d5Steve Plimpton
new library functions 
Oct 27 2016
b9d0f96a1923Steve Plimpton
change purge target in Makefile, also fixed one issue with Make.py 
Sep 30 2016
083ff54c0c51sjplimp
small bug fixes 
Aug 31 2016
646d5bb1b9aaathomps
Added check for undefined hbonds 
Aug 26 2016
8c04540e8a48sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15368 f3b2605a-c512-4ea7… 
Jul 25 2016
0434eb168973stamoor
Adding Kokkos ReaxFF files 
Jun 23 2016
0f3e4182e869sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7… 
Jun 7 2016
15068b635478sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7… 
Jun 2 2016
876b033ea862sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… 
May 31 2016
997099253b5asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7… 
Apr 30 2016
5f86c15dd224sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14895 f3b2605a-c512-4ea7… 
Apr 27 2016
eb8fdc4ab680sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7… 
Apr 15 2016
36776f425b93sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14756 f3b2605a-c512-4ea7… 
Mar 21 2016
c2db79391f9csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14318 f3b2605a-c512-4ea7… 
Dec 9 2015
32acf721464bathomps
Simplified non-overlap condition 
Dec 5 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
717ecf0a095asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13928 f3b2605a-c512-4ea7… 
Aug 20 2015
5f76611ecf24sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13861 f3b2605a-c512-4ea7… 
Aug 11 2015
062a3575b6c3athomps
Made small change to how fix_species affects neighbor frequency 
Jul 15 2015
dba2abcba35bathomps
Remove unused ngroup calc 
Jul 15 2015
217fdbc36076athomps
Added DATE reporting for parameter file 
Jul 6 2015
deb4e7e74cc0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13376 f3b2605a-c512-4ea7… 
Apr 3 2015
4a975dd8cf07sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7… 
Jan 20 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
88d6e13898cesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12661 f3b2605a-c512-4ea7… 
Oct 30 2014
7518fae9bcffsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7… 
Oct 21 2014
13ebe937e2cfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12630 f3b2605a-c512-4ea7… 
Oct 10 2014
251660040393sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12579 f3b2605a-c512-4ea7… 
Oct 1 2014
31509b75280esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12409 f3b2605a-c512-4ea7… 
Sep 5 2014
1ff3afc54c4eathomps
Fixed double-counting of bonds and dihedrals for self-bonded atoms 
Aug 7 2014
2f8e551ce1a3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12260 f3b2605a-c512-4ea7… 
Aug 6 2014
2cca37351548sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12253 f3b2605a-c512-4ea7… 
Aug 6 2014
fe1ade5fad2bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12231 f3b2605a-c512-4ea7… 
Jul 30 2014
29f66ff37581sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12037 f3b2605a-c512-4ea7… 
May 28 2014
0957af7566b4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12006 f3b2605a-c512-4ea7… 
May 20 2014
d989a9d950a8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11990 f3b2605a-c512-4ea7… 
May 14 2014
d07b9f70e441sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11975 f3b2605a-c512-4ea7… 
May 13 2014
7cdef3fd61f6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11917 f3b2605a-c512-4ea7… 
May 6 2014
91ad77986ee7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11916 f3b2605a-c512-4ea7… 
May 6 2014
d353f8b729e9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11912 f3b2605a-c512-4ea7… 
May 6 2014
ddcab1268e97sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11904 f3b2605a-c512-4ea7… 
May 2 2014
f22af06e0296sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11861 f3b2605a-c512-4ea7… 
May 1 2014
7b0cb07757a9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11851 f3b2605a-c512-4ea7… 
Apr 30 2014
d861edf8ceb4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11850 f3b2605a-c512-4ea7… 
Apr 30 2014
f461504c9398sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7… 
Apr 18 2014
207832a8b4c3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11796 f3b2605a-c512-4ea7… 
Apr 16 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
0343052dc97dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11766 f3b2605a-c512-4ea7… 
Apr 10 2014
1646c124b1c3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11700 f3b2605a-c512-4ea7… 
Apr 4 2014
1f01bb69b998sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11578 f3b2605a-c512-4ea7… 
Feb 26 2014
958a442bebbesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11539 f3b2605a-c512-4ea7… 
Feb 12 2014
1ba04dabf6c9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11393 f3b2605a-c512-4ea7… 
Jan 30 2014
20631c3811desjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11361 f3b2605a-c512-4ea7… 
Jan 28 2014
b5b9910dba11sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11360 f3b2605a-c512-4ea7… 
Jan 28 2014
0b4584465b04sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11312 f3b2605a-c512-4ea7… 
Jan 25 2014
150397418382sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11304 f3b2605a-c512-4ea7… 
Jan 23 2014
127eb167c116sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11293 f3b2605a-c512-4ea7… 
Jan 22 2014
687616b204c0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11263 f3b2605a-c512-4ea7… 
Jan 18 2014
cb1ad361fbf0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11256 f3b2605a-c512-4ea7… 
Jan 17 2014
54f2a2ae4b18sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11018 f3b2605a-c512-4ea7… 
Nov 15 2013
b927375ca421sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10967 f3b2605a-c512-4ea7… 
Nov 5 2013
09c8526430ddsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10875 f3b2605a-c512-4ea7… 
Oct 19 2013
8c16d9ee7bb5athomps
Prevented PRD use with changing box 
Oct 18 2013
35eb67c68ef8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10842 f3b2605a-c512-4ea7… 
Oct 1 2013
72d59c438d29sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10841 f3b2605a-c512-4ea7… 
Oct 1 2013
49550263e2acsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10837 f3b2605a-c512-4ea7… 
Oct 1 2013
1
2
Next
c4science · Help