|
|
cddac395c6
|
some more cleanup
|
2021-08-28 07:52:14 -04:00 |
|
|
|
993826989c
|
modernize fix ttm/mod implementation and align with fix ttm
|
2021-08-28 07:44:06 -04:00 |
|
|
|
1e37595055
|
pretty
|
2021-08-28 07:43:18 -04:00 |
|
|
|
da1fb924bb
|
modernize code some more. avoid string pointer magic.
|
2021-08-28 05:43:39 -04:00 |
|
|
|
e6a45c1fa7
|
refactor grid data file reader. support descriptive comment(s) and metadata
|
2021-08-27 23:23:12 -04:00 |
|
|
|
6be84b72a8
|
simplify and plug memory leak with file output
|
2021-08-27 21:10:05 -04:00 |
|
|
|
9c2b96286f
|
print GPU available info only when GPU package is included
|
2021-08-27 20:32:22 -04:00 |
|
|
|
28b6649f0c
|
whitespace
|
2021-08-27 20:31:58 -04:00 |
|
|
|
cf33f0bb96
|
silence compiler warnings, remove dead code, and do some reformatting
|
2021-08-27 20:22:29 -04:00 |
|
|
|
a66f3dfbdd
|
Merge branch 'master' into fix-ttm-grid
|
2021-08-27 19:56:42 -04:00 |
|
|
|
e93ae9ba12
|
apply clang-format
|
2021-08-27 19:56:33 -04:00 |
|
|
|
c513fc8784
|
update pppm/gpu to use the refactored GridComm class
|
2021-08-27 19:52:39 -04:00 |
|
|
|
4d1a6cbd73
|
Merge pull request #2904 from lammps/memory-null
force all memory methods to return nullptr if requested size <= 0
|
2021-08-27 16:59:04 -04:00 |
|
|
|
3e058b734b
|
Merge pull request #2887 from jrgissing/bond-react-fixes
Bond react fixes
|
2021-08-27 16:58:33 -04:00 |
|
|
|
cc69431dd3
|
Merge pull request #2897 from dxhisboy/master
Correcting non-fdotr Virial tensor computation for interlayer potentials
|
2021-08-27 16:54:56 -04:00 |
|
|
|
a58e4fc876
|
whitespace
|
2021-08-27 14:59:26 -04:00 |
|
|
|
4eef3eaac6
|
Merge branch 'master' into collected-small-changes
|
2021-08-27 14:58:42 -04:00 |
|
|
|
e363b4aeff
|
Merge pull request #2905 from weinbe2/fea-snap-large-system
Kokkos SNAP large system optimizations and cleanup
|
2021-08-27 14:23:37 -04:00 |
|
|
|
66da0ebada
|
adjust INTEL pppm files for new GridComm interface
|
2021-08-27 11:01:27 -06:00 |
|
|
|
9658d1d983
|
Bump up the default chunksize in SNAP and update the docs
|
2021-08-27 12:34:19 -04:00 |
|
|
|
6ab951fedc
|
only change functions known to break with zero-length
|
2021-08-27 10:28:40 -06:00 |
|
|
|
2387e12464
|
Merge pull request #2893 from lammps/doc-intro-updates
Update Intro section of LAMMPS Manual for stable release
|
2021-08-27 12:09:10 -04:00 |
|
|
|
0879484827
|
sync OPENMP package with new GridComm syntax
|
2021-08-27 09:48:35 -06:00 |
|
|
|
4089d7757d
|
error->one to error->all corrections
|
2021-08-27 11:24:04 -04:00 |
|
|
|
89b4cc9498
|
Remove comment
|
2021-08-27 11:03:54 -04:00 |
|
|
|
27cabbf734
|
Add missing variable
|
2021-08-27 10:38:47 -04:00 |
|
|
|
1970ede534
|
Add user-settable threshold for extra parallelism
|
2021-08-27 10:22:10 -04:00 |
|
|
|
7ac2c0c66e
|
refactor custom constraint
evaluates per-atom variables once, and correctly communicates values to ghosts
|
2021-08-26 23:00:15 -04:00 |
|
|
|
8c96f1a14b
|
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
|
2021-08-26 22:56:08 -04:00 |
|
|
|
a686ce33c6
|
Added less-parallelism-higher-perf paths to recursive polynomial routines. Fixed qSNAP memory coalescing issue. Various modularity improvements.
|
2021-08-26 22:55:07 -04:00 |
|
|
|
bbb3f35aa3
|
"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
|
2021-08-26 22:46:08 -04:00 |
|
|
|
fc6b17b82a
|
improve whitespace handling
previously, spaces inside of custom 'rxn' functions could cause issues
|
2021-08-26 22:28:44 -04:00 |
|
|
|
42a3a7d10f
|
Merge branch 'master' into collected-small-changes
# Conflicts:
# src/fix_property_atom.cpp
|
2021-08-26 21:14:23 -04:00 |
|
|
|
a519dc3e9a
|
make DIELECTRIC package use of GridComm compatible with new version
|
2021-08-26 16:33:39 -06:00 |
|
|
|
21b017368b
|
force all memory methods to return nullptr if requested size <= 0
|
2021-08-26 15:43:12 -06:00 |
|
|
|
ab8c9851b2
|
change style to styles to remove override of fix->style string
|
2021-08-26 15:20:52 -06:00 |
|
|
|
a85f125ee7
|
whitespace
|
2021-08-26 16:58:14 -04:00 |
|
|
|
892a18c3f6
|
Merge branch 'master' into fix-ttm-grid
|
2021-08-26 16:57:19 -04:00 |
|
|
|
6fea5dd316
|
avoid creating empty per atom position arrays for enforcing pbc for dumps
|
2021-08-26 16:16:30 -04:00 |
|
|
|
7b3e7d3d3a
|
allow for command-line setting of initial temp
|
2021-08-26 11:52:07 -06:00 |
|
|
|
beffa0d1a1
|
remove old fix ttm
|
2021-08-26 10:19:56 -06:00 |
|
|
|
cbe27096b3
|
final tweaks
|
2021-08-26 10:19:22 -06:00 |
|
|
|
0fb03072b1
|
restart bug fix in new fix ttm/grid
|
2021-08-26 10:08:34 -06:00 |
|
|
|
0d8c58db02
|
synchronize DomainOMP::pbc() code with Domain::pbc()
|
2021-08-26 07:41:57 -04:00 |
|
|
|
a7f4bbffcf
|
avoid segfault when trying to apply (strict) pbc or convert to/from fractional coordinates on an MPI rank without atoms
|
2021-08-26 07:10:47 -04:00 |
|
|
|
c7357d5731
|
Merge remote-tracking branch 'github/master' into collected-small-changes
|
2021-08-26 05:30:50 -04:00 |
|
|
|
6fcd4c0e30
|
Merge remote-tracking branch 'github/master' into doc-intro-updates
|
2021-08-26 05:29:53 -04:00 |
|
|
|
acf80f5c89
|
Merge branch 'master' into doc-intro-updates
|
2021-08-26 01:03:25 -04:00 |
|
|
|
a2d77593bb
|
fix typo
|
2021-08-25 22:01:42 -04:00 |
|
|
|
a0dfae9876
|
more debugging of restarts
|
2021-08-25 16:28:40 -06:00 |
|
