lammps:488d1b7a79fc010e191227135b992bda9097d95e commits - 南方科技大学

correct find_M() function in pppm/tip4p to properly account for ghost atoms...

2017-06-22T17:36:18-04:00

correct find_M() function in pppm/tip4p to properly account for ghost atoms not being in lamda space with triclinic cells

fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p

2017-06-22T00:07:59-04:00

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

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

augment fix shardlow check for ordering fixes to be KOKKOS compatible

2017-06-19T17:23:23-04:00

protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to...

2017-06-19T15:31:20-04:00

protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to ignore unsupported directives

massive whitespace cleanup in USER-INTEL

2017-06-19T13:23:01-04:00

removed are: - DOS/Windows text format carriage return characters (^M) - tabs replaced with spaces (tabs are evil!!) - trailing whitespace

insert C++ file format indicator comments

2017-06-19T13:03:23-04:00

add missing reference for lj/smooth/linear

2017-06-19T11:23:30-04:00

modified the documentation, first and last freeend can have different spring ...

2017-06-19T16:30:42+02:00

corrected the initial free end

2017-06-19T14:57:39+02:00

remove ifdefs for selecting between plain and hybrid merge sort. use hybrid o...

2017-06-17T09:30:41-04:00

same PR, also has cosmetic changes to new fix neb options

2017-06-16T17:02:05-06:00

USER-INTEL upgrade from M Brown

2017-06-16T16:56:28-06:00

restore old qsort() based code and add preprocessor directives to switch

2017-06-16T18:17:48-04:00

-DLMP_USE_LIBC_QSORT will use qsort() from libc to sort (requires static/global variables). -DLMP_USE_MERGE_SORT will use a plain merge sort. slightly slower for expensive comparisons. -DLMP_USE_HYBRID_SORT will use hybrid merge sort. faster than merge sort (no static/global variables)

Merge pull request #532 from akohlmey/restore-heuristics-in-fix-shardlow

2017-06-16T09:46:58-06:00

recover running USER-DPD with USER-OMP and suffixes

mergesort performance improvements

2017-06-16T08:05:55-04:00

- use insertion sort to pre-sort data in 32-element chunks - swap pointers between merge runs instead of copying the data

restore heuristics for checking against integrators that broke after PR #499 ...

2017-06-15T15:16:50-04:00

Merge pull request #528 from akohlmey/no_static_in_ring_comm

2017-06-15T11:13:07-06:00

Refactor ring communication to no longer require static class variables

Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker

2017-06-15T11:12:29-06:00

Bugfix in AIREBO as reported in #59 by @KammIma

Merge pull request #510 from akohlmey/collected-small-changes

2017-06-15T11:12:14-06:00

Collected small changes

Revert "avoid undesired negative forces for high particle velocities in granu...

2017-06-15T11:01:36-04:00

This reverts commit .

Merge pull request #531 from ohenrich/user-cgdna

2017-06-15T08:54:52-06:00

Affiliation Update for USER-CGDNA

Merge pull request #527 from dstelter92/master

2017-06-15T08:54:22-06:00

Added compute_scalar to fix_grem

Merge pull request #526 from andeplane/vashishta_gpu

2017-06-15T08:52:13-06:00

Implemented pair style vashishta in GPU package

Merge pull request #525 from akohlmey/user-tally-refactor

2017-06-15T08:51:24-06:00

Refactoring of USER-TALLY computes to handle sparse/hybrid system for many processors plus bugfixes

Merge pull request #522 from akohlmey/tip4p-cleanup-refactor

2017-06-15T08:48:52-06:00

Refactor and bugfix for some TIP4P pair styles

Merge pull request #521 from pastewka/17_dump_nc

2017-06-15T08:47:29-06:00

Updated NetCDF dump style (dump netcdf)

Merge pull request #520 from stanmoore1/kokkos_update

2017-06-15T08:47:09-06:00

Kokkos library update to v2.03.05

Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump

2017-06-15T08:46:55-06:00

Some extensions/cleanup in USER-MANIFOLD

Merge pull request #517 from akohlmey/select-rigid-reinit-option

2017-06-15T08:46:29-06:00

Add `reinit` keyword to rigid body fixes

Merge pull request #516 from akohlmey/check-rigid-overlap

2017-06-15T08:44:05-06:00

Implement check whether commands or styles try to change cached properties in rigid body integrators