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Diffusion lammps (lammm-master-deprecated) Graph

lammps/src/USER-REAXC
lammm-master-deprecated

History Graph

CommitAuthorDetailsCommitted
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
c612b724dfc3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10492 f3b2605a-c512-4ea7… 
Jul 30 2013
f37ae6cb7476sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7… 
Jun 28 2013
b92fa00337d0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10104 f3b2605a-c512-4ea7… 
Jun 27 2013
a39eddebf9e7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9953 f3b2605a-c512-4ea7… 
May 30 2013
aaf9d08e7463sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9861 f3b2605a-c512-4ea7… 
May 10 2013
3d5d72866157sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9860 f3b2605a-c512-4ea7… 
May 10 2013
b595c6dc27bcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9858 f3b2605a-c512-4ea7… 
May 10 2013
0ca04bc6b350sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9834 f3b2605a-c512-4ea7… 
May 8 2013
cc237b52a6d1athomps
Removed reax/c time-averaging. Replaced integers with chemical symbols in… 
Mar 4 2013
538bd16793edathomps
Fixed clashes between #define constants in header files 
Feb 26 2013
be4a5a8e54a8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9523 f3b2605a-c512-4ea7… 
Feb 18 2013
d01f873370bbathomps
Added fix_species 
Feb 15 2013
bb615ddd8bdcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9431 f3b2605a-c512-4ea7… 
Feb 9 2013
bf535a92a827sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9417 f3b2605a-c512-4ea7… 
Feb 8 2013
ce7dede594easjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9399 f3b2605a-c512-4ea7… 
Feb 8 2013
9c75205cb850athomps
Extended safezone and mincap to fix qeq_reax 
Dec 12 2012
4ec21d8ca850athomps
Added reax/c array allocation keywords 
Aug 1 2012
47552d40335esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8498 f3b2605a-c512-4ea7… 
Jul 25 2012
7398f3eca3d0athomps
Removed energy_updte_freq from nonbond calculation 
Jun 20 2012
69f5fbf42194sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8356 f3b2605a-c512-4ea7… 
Jun 20 2012
f3eb64fd0f7asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8355 f3b2605a-c512-4ea7… 
Jun 20 2012
0cd34fb8a2d9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8354 f3b2605a-c512-4ea7… 
Jun 20 2012
bb37265a8551athomps
Updated defaults for bond and hbond cutoffs in reax/c 
Jun 15 2012
ef9e70054573sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7… 
Jun 7 2012
4990f2e53ddfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8208 f3b2605a-c512-4ea7… 
Jun 1 2012
da8dd3b79271athomps
Changed default for threebody bond order product cutoff 
May 22 2012
8af67f39d07dathomps
Added ev_unset() function 
May 15 2012
3eb62a4c5af1athomps
Added fix reax/c/bonds 
May 8 2012
76b4aec8e50cathomps
Fixed reax per-atom energy and virial at periodic boundary 
May 7 2012
55fbe648f1fbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7964 f3b2605a-c512-4ea7… 
Mar 21 2012
b26635580a2fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7923 f3b2605a-c512-4ea7… 
Mar 7 2012
2e686fb6cadasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7859 f3b2605a-c512-4ea7… 
Feb 28 2012
90e6bf8af02csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7674 f3b2605a-c512-4ea7… 
Feb 2 2012
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