deff6c666e
add flag "reinit" with args "yes" / "no" to fixes rigid & rigid/small
2017-06-05 17:31:43 -04:00
3a01836325
simplify code for rigid body overlap checks
2017-06-05 16:39:17 -04:00
0034d2db35
apply the rigid body checks to some more example codes
2017-06-05 16:30:30 -04:00
ed50bd2254
Removing unnecessary fences
2017-06-05 13:54:13 -06:00
90ca0852c7
use "body" list via Fix::extract() to correctly identify atoms in bodies
2017-06-05 15:48:23 -04:00
968de8548c
apply test for overlap with rigid bodies to set and velocity command
2017-06-05 13:06:53 -04:00
95d6f05a76
add 3 APIs to Modify for checking if atoms overlap with any rigid fixes
2017-06-05 12:41:37 -04:00
ff58ccac28
add clarification to impact of special bonds to manybody potentials
2017-06-04 21:21:32 -04:00
e03cc99467
made the command options more lammps standard style
2017-06-02 23:42:16 +02:00
f59ee5bd62
enable support for dynamic groups in fix planeforce and fix lineforce
2017-06-02 08:45:15 -04:00
af5f19604c
remove no longer correct sentence from set command docs
2017-05-31 23:36:39 -04:00
3025996407
Merge branch 'master' into add-user-reaxc-omp
...
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
3c0cef9927
Merge branch 'fix_domain_pointer' of https://github.com/andeplane/lammps into collected-small-changes
2017-05-31 07:10:16 -04:00
937cf0b996
Bugfix: Kronecker term ignored in spline forces.
...
The code ignored the kronecker(ktype, 0) or kronecker(ltype, 0)
terms in the contributing terms to NconjtmpI and NconjtmpJ.
The issue was present both in ::bondorder and ::bondorderLJ and
led to energy conservation issues.
It has been fixed by checking for the atom type before entering
the offending calculations and adding clarifying comments.
2017-05-31 12:20:12 +02:00
f57f1efdff
Setting lattice to NULL before creating
2017-05-31 00:34:26 -07:00
2b3c124e61
add example input for compute cnp/atom
2017-05-31 00:43:53 -04:00
85e917ae52
integrate compute cnp/atom contributed by Paulo Branicio (USC)
2017-05-31 00:38:44 -04:00
0be2cd3d43
fix bug reported on lammps-users, when not using the first molecule template
2017-05-30 23:58:56 -04:00
066123007c
avoid undesired negative forces for high particle velocities in granular models
2017-05-30 21:54:16 -04:00
167a51538e
support atom style variables for assigning image flags with the set command
2017-05-30 21:52:32 -04:00
5c6f63d8b4
Merge branch 'fix_adapt_doc_fix' of https://github.com/Pakketeretet2/lammps into collected-small-changes
2017-05-30 17:06:25 -04:00
03ab8d0f48
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
75b567a457
add "atomonly" optimized neighbor list build styles to USER-OMP
2017-05-30 16:50:38 -04:00
cace3e3530
Added missing :pre to doc/src/fix_adapt.txt
2017-05-30 16:08:32 -04:00
286d4f2743
Merge pull request #506 from lammps/snap
...
SNAP changes by Aidan
2017-05-30 13:32:00 -06:00
952b18fc02
Merge pull request #494 from rbberger/small_updates
...
Collection of minor updates
2017-05-30 10:51:24 -06:00
816fa93429
Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix
...
Fix bug where fix/compute style names were not correctly set with suffixes
2017-05-30 10:49:27 -06:00
f4f975edd6
Merge pull request #495 from akohlmey/doc-fixes
...
Collected small updates and bugfixes
2017-05-30 10:48:57 -06:00
cff4e4a837
Merge pull request #468 from andeplane/gcmc_fix_nlocal
...
Using correct value for atom->nlocal in translate/rotate in fix_gcmc.cpp
2017-05-30 10:45:39 -06:00
32db4660bd
Merge pull request #460 from andeplane/gcmc_fix
...
Setting molecule COM to 0 after moving atoms
2017-05-30 10:45:23 -06:00
22fdb1fc14
SNAP changes by Aidan
2017-05-30 10:21:07 -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
092806ad4f
no need for special whitespace handling in library interface
2017-05-30 07:55:48 -04:00
4ae314731d
must not use strtok() in library function as it is not re-entrant and may be used inside LAMMPS commands
2017-05-30 07:42:10 -04:00
4b8d2e829c
triclinic member variable is referenced in destructor and thus must be initialized in constructor
2017-05-30 07:41:01 -04:00
d93938f7e1
displace_atom rotate needs to operate on unwrapped coordinates with image flags set to zero
2017-05-29 16:57:35 -04:00
c904cfb8bc
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
2017-05-29 15:49:04 +02:00
32c87f3131
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
2017-05-29 14:00:13 +02:00
ba0ddea5e1
Using correct ndegree instead of nnn
2017-05-28 15:44:12 -07:00
c0339120d2
add missing neighbor list class definitions to USER-OMP
2017-05-26 21:28:41 -04:00
5a23d2d1da
fix bug in computing mixed EAM potentials introduced by TI modifications
2017-05-26 20:28:45 -04:00
de446ace2f
Merge branch 'user-manifold-doc-fix' of https://github.com/Pakketeretet2/lammps into doc-fixes
2017-05-26 18:44:29 -04:00
2055110e05
Fixed typo in dox.
2017-05-26 17:38:21 -04:00
5b1e582f03
prevent segfault when defining pair_style comb3 without arguments
2017-05-26 10:52:20 -04:00
f1ec6dc41a
dead code removal and reformatting
2017-05-25 18:55:07 -04:00
c3f6e27bfe
augment documentation for newly added multi-threaded reax/c styles
2017-05-25 17:00:19 -04:00
0a2fe70511
remove redundant code from fix qeq/reax and qeq/reax/omp
2017-05-25 16:31:31 -04:00
2cf83d9fca
Updating from master to 19May17
2017-05-25 11:21:10 -06:00
53e7fee5b7
Merge branch 'doc-fixes' of github.com:akohlmey/lammps into doc-fixes
2017-05-25 10:11:31 -04:00
