1418ec4ace
make MIN_HBONDS define for reax/c configurable via an input option
2020-05-01 23:22:48 -04:00
dcb1b6500b
allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
2019-10-18 06:59:27 -04:00
d05787ab99
clean up include in USER-REAXC
2019-07-11 07:16:53 -04:00
08ac695a06
move include statements from headers to implementation files where possible in USER-REAXC
2019-06-27 01:03:08 -04:00
d9fc4a152b
simplify handling of fix id for fix reaxc. remove shadowed variable.
2019-04-26 14:25:57 -04:00
0e7d647aeb
Switch to sprintf() instead of std::string etc.
2019-04-25 16:50:17 -05:00
b93d9e6f7f
reaxc: Fixes to allow multiple object instances
...
Move LR into system structure
Make fix_reaxc have unique id for each instance
closes #1432
2019-04-25 10:44:08 -05:00
d6a12f6c3e
roll back ineffective changes and add zeroing of allocated storage
2019-04-06 11:22:22 -04:00
bcb6e1be4f
disable fdotr for virial also for regular pair style reax/c
2019-04-06 09:45:19 -04:00
8b2a8ad08b
fix stupid typo
2019-04-05 06:32:59 -04:00
42e8a7613e
stop with error or print a warning when the system or atom ids get to large for reax/c pair styles
2019-04-05 06:29:38 -04:00
6ff1fee6d6
more simplifications
2019-04-04 09:54:39 +02:00
501558743b
Merge with current master
2019-04-03 19:17:15 +02:00
d7a5bf4e16
Repair last commit
2019-04-03 18:52:14 +02:00
1a105253c1
Check the MPI rank differently
2019-04-03 18:24:38 +02:00
f2f49e60bf
Make some errors more elaborate + change some error->all to error->one
2019-04-03 18:12:12 +02:00
a89a2de9d4
Removed unnecessary MPI_comm
2019-03-25 16:45:59 +01:00
83e458af0b
Cleaning changes 2
2019-03-25 15:22:20 +01:00
99acb4ac54
Cleaning changes 1
2019-03-25 15:00:52 +01:00
111ff4475e
Pointer moved to reax lists
2019-03-25 14:18:55 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
3a4bb6f980
All errors and warning are now printed through LAMMPS
2019-03-12 20:19:56 +01:00
146e2f283a
Better error handling in reaxc_forces
2019-03-05 19:11:33 +01:00
327ca344ff
make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax
2019-01-31 13:49:05 +01:00
1991ff6c48
consistent formatting: replace "if( XXX)" with "if (XXX)"
2018-12-29 17:08:12 -05:00
f25bfd5931
consistent formatting: replace "if( XXX )" with "if (XXX)"
2018-12-29 17:04:28 -05:00
31427a2380
consistent formatting: replace "if( XXX ){" with "if (XXX) {"
2018-12-29 12:32:59 -05:00
db510af582
more fixes for potential buffer overflows by using snprintf() instead of sprintf()
2018-09-06 11:32:44 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
3b1ec14a68
add a warning if the bonded cutoff is large
...
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
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
4ad9528999
safer handling of memory management for lists in reax/c
2017-07-18 07:37:14 -04:00
609c8b1e87
add flag to reax/c system struct to signaling, whether OpenMP is active
2017-07-13 17:32:27 -04:00
0e3cfbc007
remove trailing whitespace
2017-05-24 16:29:26 -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
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
