ac45befbb6
Pre-compute 1/h and store
2020-04-30 12:57:59 -05:00
fd9da6f934
make use of utils::sfgets() in a few more places
2019-10-19 13:26:55 -04:00
956d21ec0e
update include lists in packages USER-MISC, USER-MOFF, USER-PTM, and USER-SMD
2019-07-10 15:51:57 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
390ceb1475
whitespace cleanup
2017-05-09 15:49:37 -04:00
6c5edf6c70
performance improvement through avoiding function call and dereference overhead
...
- make i_to_potl() and ij_to_potl() functions inline and const
- don't dereference inside the functions, but cache, if possible in external variables
=> up to 15% speedup.
2017-05-09 15:38:10 -04:00
9cd994f57c
fix issues with potential file parser
...
- use Force::open_potential()
- replace ftell()/fseek() with rewind()/fgets() which is safer on windows and other platforms with automatic CR/LF to LF conversion on text files
- make parser use properly NULL terminated strings through using strtok()
2017-05-09 15:35:48 -04:00
42531389df
Cleanup of style (removing all tabs, shortened long lines).
2017-05-04 15:28:11 -05:00
f7230006fe
OpenMP version added.
2017-05-04 15:08:04 -05:00
754b40cb31
Removed unused functions.
2017-05-04 13:16:46 -05:00
ffdc8b556d
Cleanup.
2017-05-04 13:03:09 -05:00
5accce976a
Cleanup.
2017-05-04 13:02:09 -05:00
349c1443a1
Cleanup.
2017-05-04 13:01:45 -05:00
2f71245d82
Removed extra "helper" functions.
2017-05-04 13:00:06 -05:00
480727815a
Starting to refactor in preparation to contruct OMP version.
2017-05-04 11:27:55 -05:00
45187a0fc7
Fix system header #include style.
2017-05-04 11:05:50 -05:00
7409c6d781
Cleaned up atom->x and atom->f deferences.
2017-05-03 16:56:07 -05:00
11cb0212b7
Cleanup: two space indent + no trailing spaces on lines.
2017-05-03 16:49:43 -05:00
50c7234f26
Fix to communication for mpi. Tested, and now working correctly with MPI.
2017-05-02 09:43:57 -05:00
f58fc9488f
Fixed neighbor list building that caused error in parallel runs with pair_meam_spline.
2017-05-01 21:56:19 -05:00
408cc19885
Fix for seg fault.
2017-05-01 20:36:09 -05:00
c76d27373e
Another fix for seg fault in parallel allocation.
2017-05-01 20:33:07 -05:00
fb08dc09f3
Small error in elements allocation causing seg. fault for parallel runs; fixed.
2017-05-01 13:38:37 -05:00
8cc8441367
Cleanup on pair_meam_spline.cpp
2017-04-28 14:53:25 -05:00
7d9670bc6c
Addition of potential, code modifications to incorporate multicomponent spline MEAM in pair_meam_spline.
...
Backwards compatible with previous version of pair_meam_spline.
2017-04-28 14:48:34 -05:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
4a975dd8cf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:49:20 +00:00
2cca373515
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-06 16:07:54 +00:00
0de9e4252b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 16:40:17 +00:00
737e5e6c3d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10150 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 16:55:37 +00:00
b92fa00337
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10104 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 20:15:36 +00:00
4039a398c8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9034 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-29 14:35:48 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
c9446b6183
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7683 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-03 16:05:23 +00:00
17d1e960e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7656 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-01 22:47:13 +00:00
