Diffusion lammps (master) History

lammps/src
mastera18b4ef4b0cf1a967a834e6…

Feb 24 2017

update AGNI potential for Al, reference runs and output and citation
a18b4ef4b0cf
·Axel Kohlmeyer on Feb 24 2017, 21:33.

Feb 22 2017

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.
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 #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.
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.

Feb 15 2017

Add copymode protection to class2 styles
5f93fad012d8
·Stan Moore on Feb 15 2017, 21:56.
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.

Feb 14 2017

Fixed bugs with pppm/gpu when used with compute group/group
20806dd86acf
·Trung Nguyen on Feb 14 2017, 07:26.

Feb 13 2017

USER-DPD: performance optimizations to ssa_update() in fix_shardlow Overall…
15008c9d1889
·Tim Mattox on Feb 13 2017, 19:11.
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.

Feb 8 2017

fix typo
a5f830c40c6e
·Axel Kohlmeyer on Feb 8 2017, 20:33.

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.
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.
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.

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.
fix bug where per atom data for USER-OMP was reducing the wrong arrays with…
8b7bd9d88eb4
·Axel Kohlmeyer on Jan 26 2017, 20:59.
add more missing KOKKOS_INLINE_FUNCTION attributes
672bbbe494df
·Dan Ibanez on Jan 26 2017, 00:03.

Jan 25 2017

add missing KOKKOS_INLINE_FUNCTION attributes
03c9c4653386
·Dan Ibanez on Jan 25 2017, 23:49.
remove unused variable
e992bfe510b5
·Dan Ibanez on Jan 25 2017, 23:40.
remove unused variable
053ee54a274c
·Dan Ibanez on Jan 25 2017, 23:38.
add missing return keywords
1074c6734be5
·Dan Ibanez on Jan 25 2017, 23:37.
add missing KOKKOS_INLINE_FUNCTION attributes
60b48c9d661f
·Dan Ibanez on Jan 25 2017, 23:36.
remove unused variable
3d40b5170868
·Dan Ibanez on Jan 25 2017, 23:24.
fix domain boundary indexing
effbe18c466f
·Dan Ibanez on Jan 25 2017, 23:24.
fix double-return warning
6328beb7d791
·Dan Ibanez on Jan 25 2017, 23:22.
Fixing GPU memory issue in fix_langevin_kokkos
26c8d3d98f47
·Stan Moore on Jan 25 2017, 20:53.
Fixing GPU memory issue in domain_kokkos
73177d650de3
·Stan Moore on Jan 25 2017, 19:18.

Jan 24 2017

skip list build is compatible with NP_GHOST
b5cb74bd3343
·Axel Kohlmeyer on Jan 24 2017, 01:21.
skip list definition was missing NP_HALFFULL flag
31976d1dee2d
·Axel Kohlmeyer on Jan 24 2017, 01:20.

Jan 23 2017

Possible uninitialized variable in USER-DPD/pair_exp6_rx.cpp bugfix.
c8260af37cc0
·Christopher Stone on Jan 23 2017, 19:34.

Jan 20 2017

add neighbor list kind output to screen
caea8973a3ba
·Steve Plimpton on Jan 20 2017, 21:24.
Merge pull request #349 from akohlmey/collected-small-fixes
aa0ad9b4835e
·sjplimp / GitHub on Jan 20 2017, 21:19.
Merge pull request #346 from stanmoore1/kokkos_fixes
5d0e4e1ba971
·sjplimp / GitHub on Jan 20 2017, 21:15.
Merge pull request #345 from timattox/USER-DPD_another_zero_compute
f8d3c4c7403d
·sjplimp / GitHub on Jan 20 2017, 21:14.
remove dead code
e6996121d1c1
·Axel Kohlmeyer on Jan 20 2017, 20:30.
fix typo causing wrong neighbor list copy selections
fbfb1df5eb11
·Axel Kohlmeyer on Jan 20 2017, 02:47.
simplified neighbor list copying to avoid possible same-timestep re-build issues
9a299875dade
·Steve Plimpton on Jan 20 2017, 01:01.

Jan 19 2017

Fixing GPU memory issues in Kokkos
fc94f1bd18ef
·Stan Moore on Jan 19 2017, 20:14.
Fixing GPU memory issue in modify_kokkos, need to cherry pick back to Master
5ce8e2fbaea3
·Stan Moore on Jan 19 2017, 20:13.

Jan 18 2017

USER-DPD: Also apply "check if a0 is zero" optimization to pair_dpd_fdt This…
f6cd98636b8b
·Tim Mattox on Jan 18 2017, 22:17.
USER-DPD: cleanup initialization of splitFDT_flag in pair_dpd_fdt.cpp
05cafb716fcb
·Tim Mattox on Jan 18 2017, 21:51.
Merge pull request #337 from ohenrich/user-cgdna
3af4b3c28c8b
·sjplimp / GitHub on Jan 18 2017, 19:31.
Merge pull request #344 from timattox/USER-DPD_zero_compute
7fc097058708
·sjplimp / GitHub on Jan 18 2017, 19:31.

Jan 17 2017

USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff. This…
4eb08a5822c5
·Tim Mattox on Jan 17 2017, 21:55.
USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
01609f55e2b3
·Tim Mattox on Jan 17 2017, 18:47.
patch 17Jan17
d2fc88a626e3
·Steve Plimpton on Jan 17 2017, 18:14.
Merge pull request #339 from akohlmey/fixes-for-srp-example
c52a26382f89
·sjplimp / GitHub on Jan 17 2017, 17:36.
Merge pull request #335 from stanmoore1/neighbor_fixes
ad4d2999755a
·sjplimp / GitHub on Jan 17 2017, 17:33.
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
83408b195fcb
·sjplimp / GitHub on Jan 17 2017, 17:14.
Merge pull request #341 from stanmoore1/qeq_kk_neighlist
cd7bdf9251b6
·sjplimp / GitHub on Jan 17 2017, 17:13.

lammps/srcmastera18b4ef4b0cf1a967a834e6…

Feb 24 2017

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Jan 17 2017

lammps/src
mastera18b4ef4b0cf1a967a834e6…