lammps:aa3f4b76905bb014516b960bd2b68161d57ce2a9 commits - 南方科技大学

change the handling of reading "extra XXX per atom", so that the final choice...

2017-06-29T16:09:23-04:00

change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword

new keywords for read_data: extra/X/per/atoms + changes to docs

2017-06-28T17:55:30-07:00

Revert "added feature to write_data.cpp to support "extra bonds"...

2017-06-28T17:48:32-07:00

Revert "added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special)." This reverts commit .

added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,im...

2017-06-28T14:12:03-07:00

patch 23Jun17

2017-06-23T17:10:59-06:00

Merge pull request #548 from lammps/doc-update

2017-06-23T16:48:37-06:00

doc page clarifications for CHARMM energy and dipole pre-factors

2017-06-23T15:54:14-06:00

Merge pull request #541 from lammps/charmm

2017-06-23T09:10:04-06:00

use CHARMM energy conversion factor with new CHARMM pair styles

reword the kspace_modify fftbench keyword docs to reflect the current state...

2017-06-22T19:17:41-04:00

reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code

make neighbor list reset message for minimization more explicit

2017-06-22T19:07:57-04:00

print info messages when changing qqr2e constant in fully CHARMM compatible p...

2017-06-22T18:41:44-04:00

use CHARMM energy conversion factor with new CHARMM pair styles

2017-06-22T09:15:15-06:00

Merge pull request #540 from lammps/neighrespa

2017-06-22T07:54:12-06:00

fix issue with rRESPA inner/middle neighbor lists

Merge pull request #538 from akohlmey/collected-small-changes

2017-06-22T07:52:21-06:00

Collected small changes and bugfixes

update examples for fix filter/corotate to comply with new CHARMM restrictions

2017-06-22T00:19:21-04:00

document new restrictions to CHARMM compatible dihedral styles

2017-06-21T19:31:40-04:00

may check for 1-4 scaling factors in CHARMM dihedral styles only when...

2017-06-21T19:29:31-04:00

may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber

enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw

2017-06-21T19:15:52-04:00

enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair

2017-06-21T19:08:02-04:00

fix issue with rRESPA inner/middle neighbor lists

2017-06-21T15:12:51-06:00

Merge pull request #539 from lammps/neighsize

2017-06-21T15:03:12-06:00

insure compute pair/property local will use a copy of granular neighbor list

insure compute pair/property local will use a copy of granular neigh list

2017-06-21T12:44:35-06:00

whitespace cleanup in docs

2017-06-21T09:38:10-04:00

update fix ti/spring docs to reflect it is part of USER-MISC

2017-06-21T09:36:30-04:00

dead code removal

2017-06-20T22:07:40-04:00

correct indexing bug in pair style lj/long/tip4p/long

2017-06-20T17:53:45-04:00

remove dead code

2017-06-20T17:38:28-04:00

fix uninitialized variable bug spotted by coverity scan

2017-06-20T17:25:01-04:00

remove local variables shadowing global ones in BondsOMP()

2017-06-20T17:20:57-04:00

make pre-processor defines for using libc's qsort() consistent

2017-06-20T17:13:42-04:00

add C++ format identifiers to .h files

2017-06-20T16:18:34-04:00

make certain class member list is initialized to NULL before assigned to a ne...

2017-06-20T16:09:11-04:00

patch 20Jun17

2017-06-20T12:06:02-06:00

Merge pull request #537 from lammps/neb

2017-06-20T09:38:32-06:00

minor changes to NEB doc pages and examples

small formatting correction in fix neb docs

2017-06-20T10:36:30-04:00

minor changes to NEB doc pages and examples

2017-06-20T08:19:23-06:00

Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts

2017-06-20T07:44:40-06:00

Implement workaround for NVCC incompatibilities with OpenMP directives

Merge pull request #533 from lammps/user-intel

2017-06-20T07:44:17-06:00

Updates for USER-INTEL package and NEB command flags/docs updates and issues

Merge pull request #530 from akohlmey/no_static_sort_in_dump

2017-06-20T07:43:49-06:00

Refactor Dump and Irregular classes to remove static class members

cleanup from aidan for fix reax/c/species and its KOKKOS version

2017-06-19T17:31:54-04:00

this version eliminates the need for the PBCconnected list and avoids having to access the spec_atom array for ghost atoms