Diffusion lammps (master) History

History
master0798885bdb2ae1e1481c4a3…

Mar 7 2017

Merge pull request #389 from akohlmey/update-agni-potential
0798885bdb2a
·sjplimp / GitHub on Mar 7 2017, 17:35.
Merge pull request #386 from akohlmey/doc-consistentcy
020e75e7efff
·sjplimp / GitHub on Mar 7 2017, 17:33.
Merge pull request #376 from v0i0/airebo-bondorderLJ-fixes
d6866f1cfdd7
·sjplimp / GitHub on Mar 7 2017, 17:32.
new neigh_modify exclude option, other SNAP changes
efaa4c67109f
·Steve Plimpton on Mar 7 2017, 17:31.

Feb 28 2017

update lammps.book file for latest doc changes
3ac74a1d6995
·Axel Kohlmeyer on Feb 28 2017, 17:21.
make the introduction of the command-by-category list less confusing
9b01949cacfc
·Axel Kohlmeyer on Feb 28 2017, 17:05.
fix typos: moleclue -> molecule
2708c8683626
·Axel Kohlmeyer on Feb 28 2017, 00:03.

Feb 24 2017

remove outdated log files, too.
9999f363a1f8
·Axel Kohlmeyer on Feb 24 2017, 21:34.
update AGNI potential for Al, reference runs and output and citation
a18b4ef4b0cf
·Axel Kohlmeyer on Feb 24 2017, 21:33.

Feb 22 2017

improve consistency and resolve dead links for USER-CGDNA related doc files
20a9ffe69dfd
·Axel Kohlmeyer on Feb 22 2017, 03:27.
patch 21Feb17 sync with GHub
49e83b434800
·Steve Plimpton on Feb 22 2017, 00:07.

Feb 21 2017

Merge pull request #385 from akohlmey/collected-small-bugfixes
6e89ccd522f5
·sjplimp / GitHub on Feb 21 2017, 23:59.
Merge pull request #384 from lammps/another_neigh_refactor
53f3df5bfc94
·sjplimp / GitHub on Feb 21 2017, 23:57.
remove a debug print line
3dbbea342a3b
·Steve Plimpton on Feb 21 2017, 23:57.
Merge pull request #383 from stanmoore1/rshan_class2_kk
b70c670aac56
·sjplimp / GitHub on Feb 21 2017, 23:52.
Merge pull request #382 from timattox/master_kokkos_neigh_bugfix
1d17cae407ff
·sjplimp / GitHub on Feb 21 2017, 23:51.
Merge pull request #380 from hheenen/core_shell_documentation
429264a12bac
·sjplimp / GitHub on Feb 21 2017, 23:50.
Merge pull request #379 from ndtrung81/pppm-gpu-compute-group-group
d001a093455b
·sjplimp / GitHub on Feb 21 2017, 23:50.
Merge pull request #378 from timattox/USER-DPD_ssa_update
cb9d42da0896
·sjplimp / GitHub on Feb 21 2017, 23:50.
Merge pull request #377 from stanmoore1/kokkos_update
7185ec92b3f0
·sjplimp / GitHub on Feb 21 2017, 23:49.
new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 17 2017

correct a logic bug in fix wall/gran/region
a88136c3f50d
·Axel Kohlmeyer on Feb 17 2017, 23:58.
remove debug code
ce20c7ffe911
·Axel Kohlmeyer on Feb 17 2017, 18:42.

Feb 16 2017

more neighbor list changes, some new options
4a80df3a99b8
·Steve Plimpton on Feb 16 2017, 00:45.

Feb 15 2017

Add copymode protection to class2 styles
5f93fad012d8
·Stan Moore on Feb 15 2017, 21:56.
Updating docs for Kokkos class2
ccaec315db31
·Stan Moore on Feb 15 2017, 21:00.
Fix a few issues with Kokkos class2 files
c6c1852b3b1a
·Stan Moore on Feb 15 2017, 20:44.
Add files from Ray Shan for Kokkos version of class2 angle, bond, etc.
69a8e19dc5eb
·Stan Moore on Feb 15 2017, 20:29.
neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies. This…
928947dcea24
·Tim Mattox on Feb 15 2017, 17:49.
Fixed issue with switching function derivative in PairAIREBO::FLJ
904609a7a3a5
·Markus Hoehnerbach on Feb 15 2017, 16:38.
Fixed a number of issues after verifying against the KIM version
fc3505fac47d
·Markus Hoehnerbach on Feb 15 2017, 16:37.

Feb 14 2017

update names in example, too
48070011d9b7
·Axel Kohlmeyer / GitHub on Feb 14 2017, 13:42.
one more Finchham to Fincham change
0fb8dacc00f8
·Axel Kohlmeyer / GitHub on Feb 14 2017, 13:41.
updated documentation and examples for coreshell
6b923476b96c
·Hendrik Heenen on Feb 14 2017, 13:14.
Fixed bugs with pppm/gpu when used with compute group/group
20806dd86acf
·Trung Nguyen on Feb 14 2017, 07:26.

Feb 13 2017

Add missing flags to Kokkos Makefile
90e5ae965d7f
·Stan Moore on Feb 13 2017, 19:19.
USER-DPD: performance optimizations to ssa_update() in fix_shardlow Overall…
15008c9d1889
·Tim Mattox on Feb 13 2017, 19:11.
Remove merge line
33af7ab24874
·Stan Moore on Feb 13 2017, 18:59.
Removing unused files in Kokkos lib
8f9b2aca06e7
·Stan Moore on Feb 13 2017, 18:53.
Updating Kokkos lib
383da816c221
·Stan Moore on Feb 13 2017, 18:50.
Moved variable declarations to front for consistency
a323ca1edd79
·Markus Hoehnerbach on Feb 13 2017, 18:11.
In PairAIREBO::bondorderLJ correct omega sum d/drij.
de4af6f15d6a
·Markus Hoehnerbach on Feb 13 2017, 18:11.
In PairAIREBO::bondorderLJ: p^sigma pi account for d/drij derivatives.
0e16dc3ead0b
·Markus Hoehnerbach on Feb 13 2017, 18:11.
In PairAIREBO::bondorderLJ only compute torsion term once.
1b3f6e257a88
·Markus Hoehnerbach on Feb 13 2017, 17:14.
sync 13Feb17 patch back to GH
cb982f2f28ab
·Steve Plimpton on Feb 13 2017, 17:05.
Merge pull request #372 from akohlmey/fft-cleanup
4843296d4e57
·sjplimp / GitHub on Feb 13 2017, 16:53.
patch 12Feb17 - change int to tagint for compute group/group
2bdda8f6c013
·Steve Plimpton on Feb 13 2017, 16:40.

Feb 10 2017

added molecule option to compute group/group command
0068ef56168f
·Steve Plimpton on Feb 10 2017, 17:25.
Merge pull request #375 from akohlmey/small-updates-and-fixes
02b0e6cc55ab
·sjplimp / GitHub on Feb 10 2017, 17:23.
Merge pull request #374 from agiliopadua/master
fbb24c2406d3
·sjplimp / GitHub on Feb 10 2017, 17:22.

Feb 8 2017

fix typo
a5f830c40c6e
·Axel Kohlmeyer on Feb 8 2017, 20:33.
Merge branch 'master' into small-updates-and-fixes
8c074a363ae8
·Axel Kohlmeyer on Feb 8 2017, 20:32.

Feb 4 2017

Updated polarizer.py to use coul/long/cs
27aca14094e9
·Agilio Padua on Feb 4 2017, 15:02.

Feb 3 2017

Merge branch 'master' into fft-cleanup
191453e1c73d
·Axel Kohlmeyer on Feb 3 2017, 22:53.
Merge pull request #373 from stanmoore1/kk_more_bugfixes
207adc3968ff
·sjplimp / GitHub on Feb 3 2017, 22:45.
Merge pull request #368 from Pakketeretet2/kokkos_morse
84c517159d07
·sjplimp / GitHub on Feb 3 2017, 22:45.
Merge pull request #366 from rbberger/kokkos_lammps_bigbig_fix
6ca377436f8b
·sjplimp / GitHub on Feb 3 2017, 22:43.
Merge pull request #362 from ibaned/warnings2
dc34a32602ef
·sjplimp / GitHub on Feb 3 2017, 22:43.

Feb 2 2017

Adding missing friend statement to pair_lj_class2_coul_cut_kokkos
067119f6c642
·Stan Moore on Feb 2 2017, 23:21.
Fixing more Kokkos per-atom and fdotr issues
1834a5e46c3a
·Stan Moore on Feb 2 2017, 23:21.
Fixing typo in pair_buck_coul_cut_kokkos
6a4918b39abe
·Stan Moore on Feb 2 2017, 23:21.
Fixing fdotr in pair_buck_coul_cut_kokkos
5da0d393921d
·Stan Moore on Feb 2 2017, 21:35.
Fixing per-atom ev issue
6f92429602d6
·Stan Moore on Feb 2 2017, 21:34.
Add missing typedef in Kokkos pair styles
38e0e4bb69ff
·Stan Moore on Feb 2 2017, 21:24.
Fixing Kokkos per-atom e/v issue
daf9f95381c2
·Stan Moore on Feb 2 2017, 21:09.
explain in more detail the handling of error checking for numerical inputs
6595fde0a18b
·Axel Kohlmeyer on Feb 2 2017, 17:58.
Merge pull request #2 from stanmoore1/kk_tag_bugfixes
6bcec9c61d18
·Richard Berger / GitHub on Feb 2 2017, 14:57.
remove support for obsolete legacy FFT libraries and point -DFFT_FFTW to FFTW3
9d1991bf840c
·Axel Kohlmeyer on Feb 2 2017, 14:10.
Updated contributing authors and docs
0a87b7443a75
·Stefan Paquay on Feb 2 2017, 13:42.

Feb 1 2017

Fixing tagint and imageint issues in Kokkos package
7ee45ec5f354
·Stan Moore on Feb 1 2017, 19:52.
Ported Morse to KOKKOS
d4c9e2500be8
·Stefan Paquay on Feb 1 2017, 17:45.
Removed traces of pair morse/kk
6232073d3b76
·Stefan Paquay on Feb 1 2017, 17:39.
Removed traces of pair morse/kk
ed59193d13f8
·Stefan Paquay on Feb 1 2017, 17:39.
Merge pull request #1 from akohlmey/tagint-issue
67bed8e853de
·Richard Berger / GitHub on Feb 1 2017, 00:34.
silence compiler warning about dead code
bcb1d94b9a12
·Axel Kohlmeyer on Feb 1 2017, 00:28.
correct issue with compiling for -DLAMMPS_BIGBIG in fix qeq/reax/kk
fbe30b56835c
·Axel Kohlmeyer on Feb 1 2017, 00:13.

Jan 31 2017

Merge branch 'kokkos_lammps_bigbig_fix' of https://github.com/rbberger/lammps…
9ef55fedf795
·Axel Kohlmeyer on Jan 31 2017, 23:23.

Jan 30 2017

Merge pull request #364 from stanmoore1/kk_triclinic_neighlist
997142a4c1d4
·sjplimp / GitHub on Jan 30 2017, 15:27.
Merge pull request #363 from ibaned/obey-datamask
033b07fdb79f
·sjplimp / GitHub on Jan 30 2017, 15:26.

Jan 28 2017

Fix data type of molecule array in npair_kokkos.h
51a0b6b445e5
·Richard Berger on Jan 28 2017, 13:49.

Jan 27 2017

Whitespace change to npair_kokkos
59f4a77dd509
·Stan Moore on Jan 27 2017, 23:17.
More tweaks to npair_kokkos for triclinic
579cc6d7aab5
·Stan Moore on Jan 27 2017, 23:13.
Adding support to npair_kokkos for triclinic-newton-on neighborlists
5afd3e995b74
·Stan Moore on Jan 27 2017, 22:18.
more preference of datamask over custom sync
2a6f5e651ce6
·Dan Ibanez on Jan 27 2017, 17:35.
kspace & dihedral can't do their own sync/modify
09fc8b0bd731
·Dan Ibanez on Jan 27 2017, 16:39.
pppm_kokkos: remove useless statement
e5d0bde78339
·Dan Ibanez on Jan 27 2017, 16:35.
pppm_kokkos: don't shadow member variables
9daf7fb6509e
·Dan Ibanez on Jan 27 2017, 16:35.
pppm_kokkos: remove unused variables
b5d622c6a381
·Dan Ibanez on Jan 27 2017, 16:35.
consistent #ifdefs for fft3d variable (2)
2023fa28e017
·Dan Ibanez on Jan 27 2017, 16:35.
fft3d: use C++ loop declarations
5b29515849ad
·Dan Ibanez on Jan 27 2017, 16:35.
fft3d : remove unused variables
5b18421dd204
·Dan Ibanez on Jan 27 2017, 16:35.
fft3d: only declare variables when used
cf95ea070973
·Dan Ibanez on Jan 27 2017, 16:35.
consistent #ifdefs for fft3d variable
6a74a81da023
·Dan Ibanez on Jan 27 2017, 16:35.
add missing KOKKOS_INLINE_FUNCTION for params
f0a4ed615dc5
·Dan Ibanez on Jan 27 2017, 16:35.
remove unused variables from fix_cmap
cfe818a17564
·Dan Ibanez on Jan 27 2017, 16:35.

Jan 26 2017

sync GHub with SVN
f8506fee23e1
·Steve Plimpton on Jan 26 2017, 22:06.
Merge pull request #354 from stanmoore1/kokkos_bugfixes
18e55843113a
·sjplimp / GitHub on Jan 26 2017, 21:51.
Merge pull request #361 from akohlmey/user-omp-fix-per-atom-data
851f80464fd2
·sjplimp / GitHub on Jan 26 2017, 21:50.
Merge pull request #358 from ibaned/warnings
5971d4c9948c
·sjplimp / GitHub on Jan 26 2017, 21:49.
Merge pull request #352 from akohlmey/fix-skip-with-ghost-issue
868d95f0a500
·sjplimp / GitHub on Jan 26 2017, 21:47.

Historymaster0798885bdb2ae1e1481c4a3…

Mar 7 2017

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Jan 26 2017

History
master0798885bdb2ae1e1481c4a3…