bf48f3e240
Merge pull request #758 from mkanski/ci-ReaxFF
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Modification of ReaxFF
2018-01-16 13:04:20 -07:00
3b1ec14a68
add a warning if the bonded cutoff is large
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This should print a warning when 2x the bonded interaction cutoff list larger then other cutoffs, as was the setting before the performance optimization with the change in 2690075405
2018-01-16 12:01:47 -05:00
2690075405
Performance increase for charge-implicit ReaxFF/changed cutoff selection
2018-01-08 14:38:24 +01:00
5968850306
Fix broken charge history in fix_qeq_reax_kokkos
2017-12-12 09:20:09 -07:00
c3aa705d04
Improve performance of pair_reaxc, this change is safe because the non-bonded i-loop doesn't include ghost atoms; this optimization is already included in the USER-OMP version
2017-11-30 09:22:32 -07:00
eecd2fbaee
Remove hardcoded value in fix_qeq_reax
2017-10-05 11:23:31 -06:00
3653f40120
Reduce unnecessary communication in fix_qeq_reax
2017-10-04 12:10:13 -06:00
733ea61bf1
correct typo in USER-REAXC code
2017-07-21 01:15:24 -04:00
61b1487cbd
avoid division by zero in reaxff bond interaction computations in very rare cases
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this addresses the issue reported by stan and ishan
2017-07-20 18:17:19 -04:00
148364949e
fix memory corruption issue in fix reax/c/species
2017-07-18 16:11:49 -04:00
4ad9528999
safer handling of memory management for lists in reax/c
2017-07-18 07:37:14 -04:00
32ca58bdf2
whitespace cleanup
2017-07-13 17:34:30 -04:00
111786e92e
avoid trying to free NULL pointers and reallocate storage for OpenMP, when not using OpenMP styles
2017-07-13 17:33:56 -04:00
132cee9840
protect warning printf()s to be only printed on rank 0
2017-07-13 17:33:00 -04:00
609c8b1e87
add flag to reax/c system struct to signaling, whether OpenMP is active
2017-07-13 17:32:27 -04:00
734729b0a4
avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address sanitizer
2017-07-12 17:27:49 -04:00
0cfe8980d4
dead code removal
2017-06-20 22:07:40 -04:00
8c54fcd1b6
cleanup from aidan for fix reax/c/species and its KOKKOS version
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this version eliminates the need for the PBCconnected list and avoids having to access the spec_atom array for ghost atoms
2017-06-19 17:31:54 -04:00
2686b7f830
simplify compatibility check for fix reax/c/bonds with pair styles
2017-06-09 14:39:52 -04:00
d3a863e7af
when identifying molecules/clusters fall back to unfiltered coordinates for ghost atoms
2017-06-09 14:35:12 -04:00
64e8000720
expand error message requiring a reax/c derived pair style
2017-06-09 11:42:35 -04:00
9222278fb5
match reax/c pair style variants against prefix and not full name
2017-06-09 11:00:16 -04:00
3025996407
Merge branch 'master' into add-user-reaxc-omp
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This updates the code base with several required updates from master
2017-05-31 12:53:38 -04:00
d2b6559039
Fixing issue in fix_qeq_reax
2017-05-31 10:52:03 -06:00
412cb8f089
avoid hang in fix reax/c/species when multiple atoms have the exact same x-coordinate
2017-05-30 08:15:55 -04:00
0a2fe70511
remove redundant code from fix qeq/reax and qeq/reax/omp
2017-05-25 16:31:31 -04:00
0e3cfbc007
remove trailing whitespace
2017-05-24 16:29:26 -04:00
5345ad2da7
merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. compiles only with -fopenmp active
2017-05-24 16:24:43 -04:00
bb890941ca
first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC
2017-05-24 00:19:36 -04:00
7f9a331c73
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
abeb1e096a
add support for gzip compressed output to fix reax/bonds, reax/c/bonds and reax/c/species
2017-05-10 11:19:18 -04:00
dcc5472cba
Merge pull request #452 from akohlmey/small-fixes-and-updates
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Small fixes and updates
2017-05-04 11:23:23 -06:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
4bad52f30c
fix typos
2017-04-17 17:52:06 -04:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
b9d0f96a19
change purge target in Makefile, also fixed one issue with Make.py
2016-09-30 09:17:55 -06:00
083ff54c0c
small bug fixes
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-31 20:26:15 +00:00
646d5bb1b9
Added check for undefined hbonds
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15507 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-26 20:03:55 +00:00
8c04540e8a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15368 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-25 19:55:01 +00:00
0434eb1689
Adding Kokkos ReaxFF files
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15215 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-23 20:11:01 +00:00
0f3e4182e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-06 23:21:39 +00:00
15068b6354
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-02 14:08:20 +00:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
997099253b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-30 18:07:04 +00:00
5f86c15dd2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14895 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-27 14:56:23 +00:00
eb8fdc4ab6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-15 16:08:22 +00:00
36776f425b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14756 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-21 16:01:21 +00:00
c2db79391f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14318 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 17:45:02 +00:00
