00474ab09d
handle one more case where allowing shifted potential with cutoff 0.0 would create NaNs
2017-07-21 10:30:11 -04:00
4ec07422f0
avoid division by zero when using cutoff 0.0 with pair_modify shift yes
2017-07-14 23:33:00 -04:00
d3a45f6d50
Merge pull request #560 from aershadinia/master
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EES wall potential
2017-07-13 11:22:47 -06:00
6eddc1a2ee
coding style and whitespace cleanup to match LAMMPS style
2017-07-05 12:33:41 -04:00
9fa4588eb7
fixed a typo
2017-07-05 23:46:48 +09:00
8e279d4ec8
Examples moved
2017-07-05 23:16:42 +09:00
ffa906de6f
add C++ format identifiers to .h files
2017-06-20 16:18:34 -04:00
cccf72a21d
make certain class member list is initialized to NULL before assigned to a neighbor list
2017-06-20 16:09:11 -04:00
9aa450b832
Merge pull request #528 from akohlmey/no_static_in_ring_comm
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Refactor ring communication to no longer require static class variables
2017-06-15 11:13:07 -06:00
d3c90f3c14
Merge pull request #510 from akohlmey/collected-small-changes
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Collected small changes
2017-06-15 11:12:14 -06:00
0a6b3f8790
Merge pull request #527 from dstelter92/master
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Added compute_scalar to fix_grem
2017-06-15 08:54:22 -06:00
fcc387f232
change ring communication API to no longer require a static variable pointing to 'this' of the caller
2017-06-14 17:01:06 -04:00
0ad66ecb89
Added compute_scalar to fix_grem for easier output managment, updated example to show use
2017-06-14 12:18:22 -04:00
8f18c284d3
add crude check to print warning when using compute cnp/atom on multi-type system
2017-06-10 17:08:07 -04:00
06915162b0
whitespace cleanup
2017-06-10 16:56:54 -04:00
a849f35dcd
adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group.
2017-06-10 16:55:42 -04:00
a2edef7c9c
local variable fp in pair style eam/cd was shadowing class member. renamed local variable to fptr
2017-06-07 00:23:53 -04:00
1f9504c546
some more bookkeeping updates triggered by the lj/sf style removal
2017-06-06 17:31:45 -04:00
5cb56796a2
alias pair style lj/sf to lj/smooth/linear and remove/update related files
2017-06-06 17:26:06 -04:00
85e917ae52
integrate compute cnp/atom contributed by Paulo Branicio (USC)
2017-05-31 00:38:44 -04:00
b28ecd44c2
update docs before patch release
2017-05-18 13:14:47 -06:00
cb3344a337
Merge pull request #489 from akohlmey/thread-safe-biasing
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port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-18 09:15:07 -06:00
5d38cbbce9
Merge pull request #487 from akohlmey/pair_edip_multi_element
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Import multi-element compatible pair style edip as edip/multi
2017-05-18 09:13:30 -06:00
30babd8157
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
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Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
2017-05-18 09:12:47 -06:00
aa09f45b7e
Merge pull request #484 from akohlmey/add-gao-weber-styles
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Add Gao-Weber manybody styles
2017-05-18 09:10:03 -06:00
4b1914aa1f
update citations for multi-element edip potential
2017-05-18 01:07:52 -04:00
278b9f7fba
move pair gw and gw/zbl to USER-MISC package
2017-05-17 14:59:46 -04:00
d2810f9f83
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
35e92733e9
import multi-element compatible pair style edip as edip/multi
2017-05-16 17:40:59 -04:00
51fc386e72
correct the inner loop range for resetting cutoffs when redefining a pair style
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this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
2017-05-16 00:26:18 -04:00
6aa0250bc5
corrections to pair style morse/smooth/linear contributed by David R. Heine
2017-05-12 23:40:24 -04:00
deff6ffaac
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
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Meam spline multicomponent
2017-05-11 09:22:25 -06:00
390ceb1475
whitespace cleanup
2017-05-09 15:49:37 -04:00
6c5edf6c70
performance improvement through avoiding function call and dereference overhead
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- 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
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- 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
