487671c46b
enable write_data functionality for more dihedral styles
2019-03-19 12:10:30 -04:00
e87e215bcc
enable and correct write_data output for dihedral style spherical
2019-03-19 12:02:25 -04:00
c0c61268ee
store only dihedral style info in restart, no coeffs
2019-03-19 11:56:23 -04:00
cf8bee9b46
remove unused and redundant data elements. no write_data support for tables.
2019-03-19 11:43:29 -04:00
0d4dbb8d73
Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin
2019-03-19 09:01:27 -06:00
194e11c329
Commit JT 031919
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- bug with sk sim
- commit/push before pull up-to-date SPIN from master
2019-03-19 08:12:49 -06:00
e2d28f5160
Only copy pbc info in comm setup
2019-03-18 15:27:35 -06:00
b50ef59a19
Optimize Kokkos comm for small systems
2019-03-18 13:17:32 -06:00
36836598b1
Reduce data transfer in exchange
2019-03-18 10:45:14 -06:00
ac20d1ab41
fix corner-case issue with hyper communication, also timer
2019-03-18 09:52:16 -06:00
8c4baac3f1
Only copy force on ghost atoms if newton on
2019-03-15 14:25:24 -06:00
2bac365081
support old style PDF build for new pair style granular
2019-03-15 15:51:08 -04:00
a7a1fd4ee5
remove reference to USER-OMP version of fix wall/gran
2019-03-15 15:50:44 -04:00
4cd0ea61f2
change source code format style to be more like other LAMMPS sources
2019-03-15 15:33:15 -04:00
05a5ecd4d4
silence compiler warnings about unused parameters
2019-03-15 15:24:41 -04:00
27510f313c
change formatting to closer resemble LAMMPS common source code format style
2019-03-15 15:24:16 -04:00
d278cfe230
remove pointless recursive self-include
2019-03-15 15:10:44 -04:00
b6459b3f74
Merge branch 'master' into gran_mods
2019-03-15 14:30:36 -04:00
28607f156e
use C++ style include headers for accessing C library functions
2019-03-15 14:25:14 -04:00
c26068a57a
use LAMMPS style indentation for class definitions
2019-03-15 14:24:45 -04:00
8845a1a0ae
whitespace cleanup (remove ctrl-m, trailing whitespace)
2019-03-15 14:20:10 -04:00
3f0f2383b4
fix spelling and record false positives
2019-03-15 14:18:04 -04:00
3abfce01ca
remove diverged fix wall/gran/omp
2019-03-15 14:06:03 -04:00
2558509b70
Merge pull request #1366 from jrgissing/bond/react-delete_internal_groups
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Bond/react: unfixing deletes internal groups
2019-03-14 19:29:39 -04:00
179026dd44
Reduce GPU data movement in npair_kokkos
2019-03-14 17:13:12 -06:00
71a6227240
Optimize KOKKOS package for small system sizes
2019-03-14 15:43:50 -06:00
d66b07dabe
Commit2 JT 031419
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- commit before solo tests
2019-03-14 15:39:45 -06:00
a3c936d283
bug fixes for new local hyperdynamics reduced comm
2019-03-14 15:13:02 -06:00
033a5c2721
Commit JT 031419
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- cleaned fix_neb_spin
- first working version
2019-03-14 11:07:24 -06:00
5608f87c15
bond/react:unfix_deletes_internal_groups
2019-03-13 21:55:17 -06:00
5556567e91
Merge pull request #46 from lammps/master
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rebase
2019-03-13 21:41:08 -06:00
8c50c3d7c8
Commit JT 031319
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- improved gneb functions
- correct name in fix_neb (Weinan)
2019-03-13 17:02:40 -06:00
aca8ce1f53
Merge branch 'master' into hyper
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sync with GH master
2019-03-13 12:19:06 -06:00
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
fbd600592b
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c7af948dfc
use ev_init for impropers
2019-03-13 17:50:50 +01:00
17c81295c2
use ev_init for fixes
2019-03-13 17:50:10 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
7fe1cceb76
fix some leftover bigint conversions, groupmap construction
2019-03-13 14:05:46 +01:00
e8efa01006
dynamical_matrix progress indicator
2019-03-13 14:05:46 +01:00
bb8398b22b
streamline writeMatrix function
2019-03-13 14:05:46 +01:00
d30e69e871
fix writing binary dynmat file
2019-03-13 14:05:46 +01:00
adcd46da55
require an atom map for dynamical_matrix
2019-03-13 14:05:46 +01:00
3b234c167f
USER-MEAMC: fix incomplete clearing of ev variables
2019-03-13 13:53:10 +01:00
2cc35ee777
A few additional enhancements to pair granular and fix wall granular option:
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- NULL option for tangential stiffness, to set it based on shear modulus
- calculation of effective shear moduli from elastic moduli and Poisson's ratio
- updates to doc page example syntax
2019-03-13 00:42:08 -06:00
f6fb8b220d
Commit 2 JT 031219
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- modified examples (gneb and spinmin now distinct)
- started documention for spinmin
2019-03-12 16:59:13 -06:00
0d73fe99fd
Update Kokkos docs
2019-03-12 15:34:12 -06:00
b51d06b3ea
Change default binsize for Kokkos if running on GPUs
2019-03-12 15:33:28 -06:00
