lammps:bc0241576fa1e8b7ca3cd0f2b8b139d3a179c877 commits - 南方科技大学

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

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

Merge pull request #515 from stanmoore1/remove_fences

2017-06-15T08:40:43-06:00

Remove unnecessary thread fences in Kokkos package

Merge pull request #511 from akohlmey/add-compute-cnp

2017-06-15T08:38:05-06:00

Integrate compute cnp/atom contributed by Paulo Branicio (USC)

Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp

2017-06-15T08:24:44-06:00

add "atomonly" optimized neighbor list build styles to USER-OMP

Merge pull request #504 from andeplane/hexorder_fix

2017-06-15T08:24:25-06:00

Using correct ndegree instead of nnn

Merge pull request #497 from lammps/add-user-reaxc-omp

2017-06-15T08:24:03-06:00

Add USER-OMP compatible OpenMP support to USER-REAXC

Merge pull request #490 from EmileMaras/NEB-Change

2017-06-15T08:23:04-06:00

added several features to the NEB

Corrected minor bug in utility script

2017-06-15T12:57:44+01:00

Changed affiliation

2017-06-15T12:52:19+01:00

change ring communication API to no longer require a static variable pointing...

2017-06-14T17:01:06-04:00

change ring communication API to no longer require a static variable pointing to 'this' of the caller

updated thermo_modify in example

2017-06-14T13:11:54-04:00

removed unneeded .gitignore

2017-06-14T12:26:52-04:00

Added compute_scalar to fix_grem for easier output managment, updated example...

2017-06-14T12:18:22-04:00

Updated docs for vashishta/gpu

2017-06-14T13:52:03+02:00

Fixed opencl error

2017-06-14T12:03:47+02:00

Removed debug output

2017-06-14T10:57:54+02:00

Removed non-general CUDA-dir in makefile

2017-06-14T10:28:46+02:00

Added vashishta to OpenCL makefile

2017-06-14T10:27:52+02:00

Added vashishta GPU package for NVidia

2017-06-14T10:24:16+02:00

add rigid body overlap warnings to change_box and delete_atoms

2017-06-13T16:26:49-04:00

remove dead code

2017-06-12T22:49:31-04:00

update USER-TALLY examples

2017-06-12T22:20:36-04:00

refactoring of USER-TALLY computes to handle sparse and hybrid systems

2017-06-12T22:12:12-04:00

with sparse and hybrid systems, Pair::ev_tally() may not be called on every processor and thus the computes in USER-TALLY may hang during reverse communication because of the error->all() call after checking whether callback from Pair::ev_tally() has been called at least once. To address this cleanly, a second callback function needs to be added, which is run during Pair::ev_setup() and will now handle all memory re-allocation and clearing of accumulators, just like it is done for regular tallied data.

cleanup and bugfix for compute heat/flux/tally

2017-06-12T21:46:00-04:00

- make heatj a pointer instead of a static array - fix memory leaks for eatom, stress - simplify and streamline computation

print incompatible pair style warnings in USER-TALLY only on MPI rank 0

2017-06-12T20:05:15-04:00