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11928 Commits

Author SHA1 Message Date
Stan Moore c6c1852b3b Fix a few issues with Kokkos class2 files 2017-02-15 12:44:54 -07:00
Stan Moore 69a8e19dc5 Add files from Ray Shan for Kokkos version of class2 angle, bond, etc. 2017-02-15 12:29:52 -07:00
Steve Plimpton cb982f2f28 sync 13Feb17 patch back to GH 2017-02-13 09:05:03 -07:00
sjplimp 4843296d4e Merge pull request #372 from akohlmey/fft-cleanup 
simplify FFT3d code by removing support for outdated FFT libraries
 2017-02-13 08:53:13 -07:00
Steve Plimpton 2bdda8f6c0 patch 12Feb17 - change int to tagint for compute group/group 2017-02-13 08:40:54 -07:00
Steve Plimpton 0068ef5616 added molecule option to compute group/group command 2017-02-10 09:25:32 -07:00
sjplimp 02b0e6cc55 Merge pull request #375 from akohlmey/small-updates-and-fixes 
Small updates and fixes
 2017-02-10 09:23:51 -07:00
sjplimp fbb24c2406 Merge pull request #374 from agiliopadua/master 
Updated polarizer.py in USER-DRUDE to use coul/long/cs
 2017-02-10 09:22:22 -07:00
Axel Kohlmeyer a5f830c40c fix typo 
(cherry picked from commit 6410797697)
 2017-02-08 14:33:45 -05:00
Axel Kohlmeyer 8c074a363a Merge branch 'master' into small-updates-and-fixes 2017-02-08 14:32:44 -05:00
Agilio Padua 27aca14094 Updated polarizer.py to use coul/long/cs 2017-02-04 15:02:08 +01:00
Axel Kohlmeyer 191453e1c7 Merge branch 'master' into fft-cleanup 2017-02-03 16:53:10 -05:00
sjplimp 207adc3968 Merge pull request #373 from stanmoore1/kk_more_bugfixes 
Fixing Kokkos per-atom energy/virial issues
 2017-02-03 14:45:31 -07:00
sjplimp 84c517159d Merge pull request #368 from Pakketeretet2/kokkos_morse 
Kokkos morse
 2017-02-03 14:45:07 -07:00
sjplimp 6ca377436f Merge pull request #366 from rbberger/kokkos_lammps_bigbig_fix 
Fix data type of molecule array in npair_kokkos.h
 2017-02-03 14:43:33 -07:00
sjplimp dc34a32602 Merge pull request #362 from ibaned/warnings2 
fix Kokkos+kspace warnings
 2017-02-03 14:43:12 -07:00
Stan Moore 067119f6c6 Adding missing friend statement to pair_lj_class2_coul_cut_kokkos 2017-02-02 15:21:30 -07:00
Stan Moore 1834a5e46c Fixing more Kokkos per-atom and fdotr issues 2017-02-02 15:21:21 -07:00
Stan Moore 6a4918b39a Fixing typo in pair_buck_coul_cut_kokkos 2017-02-02 15:21:05 -07:00
Stan Moore 5da0d39392 Fixing fdotr in pair_buck_coul_cut_kokkos 2017-02-02 13:35:51 -07:00
Stan Moore 6f92429602 Fixing per-atom ev issue 2017-02-02 13:34:27 -07:00
Stan Moore 38e0e4bb69 Add missing typedef in Kokkos pair styles 2017-02-02 13:24:05 -07:00
Stan Moore daf9f95381 Fixing Kokkos per-atom e/v issue 2017-02-02 13:09:52 -07:00
Axel Kohlmeyer 6595fde0a1 explain in more detail the handling of error checking for numerical inputs 2017-02-02 11:58:12 -05:00
Richard Berger 6bcec9c61d Merge pull request #2 from stanmoore1/kk_tag_bugfixes 
Fixing tagint and imageint issues in Kokkos package
 2017-02-02 08:57:21 -05:00
Axel Kohlmeyer 9d1991bf84 remove support for obsolete legacy FFT libraries and point -DFFT_FFTW to FFTW3 2017-02-02 08:10:23 -05:00
Stefan Paquay 0a87b7443a Updated contributing authors and docs 2017-02-02 13:42:47 +01:00
Stan Moore 7ee45ec5f3 Fixing tagint and imageint issues in Kokkos package 2017-02-01 11:52:27 -07:00
Stefan Paquay d4c9e2500b Ported Morse to KOKKOS 2017-02-01 17:45:21 +01:00
Stefan Paquay 6232073d3b Removed traces of pair morse/kk 2017-02-01 17:39:37 +01:00
Stefan Paquay ed59193d13 Removed traces of pair morse/kk 2017-02-01 17:39:06 +01:00
Richard Berger 67bed8e853 Merge pull request #1 from akohlmey/tagint-issue 
Fix additional tagint issue in fix qeq/reax/kk
 2017-01-31 18:34:35 -05:00
Axel Kohlmeyer bcb1d94b9a silence compiler warning about dead code 2017-01-31 18:28:04 -05:00
Axel Kohlmeyer fbe30b5683 correct issue with compiling for -DLAMMPS_BIGBIG in fix qeq/reax/kk 2017-01-31 18:13:44 -05:00
Axel Kohlmeyer 9ef55fedf7 Merge branch 'kokkos_lammps_bigbig_fix' of https://github.com/rbberger/lammps into tagint-issue 2017-01-31 17:23:51 -05:00
sjplimp 997142a4c1 Merge pull request #364 from stanmoore1/kk_triclinic_neighlist 
Add triclinic neighbor list support to Kokkos
 2017-01-30 07:27:02 -07:00
sjplimp 033b07fdb7 Merge pull request #363 from ibaned/obey-datamask 
Fix GPU sync bugs
 2017-01-30 07:26:49 -07:00
Richard Berger 51a0b6b445 Fix data type of molecule array in npair_kokkos.h 
This showed up when trying to compile with -DLAMMPS_BIGBIG.
Fixes issue #365
 2017-01-28 07:49:08 -05:00
Stan Moore 59f4a77dd5 Whitespace change to npair_kokkos 2017-01-27 15:17:39 -07:00
Stan Moore 579cc6d7aa More tweaks to npair_kokkos for triclinic 2017-01-27 15:13:37 -07:00
Stan Moore 5afd3e995b Adding support to npair_kokkos for triclinic-newton-on neighborlists 2017-01-27 14:18:01 -07:00
Dan Ibanez 2a6f5e651c more preference of datamask over custom sync 
see commit 09fc8b0 for details on why
 2017-01-27 09:35:55 -07:00
Dan Ibanez 09fc8b0bd7 kspace & dihedral can't do their own sync/modify 
because the verlet_kokkos system has
a "clever" optimization which will
alter the datamasks before calling sync/modify,
so the datamask framework must be
strictly obeyed for GPU correctness.
(the optimization is to concurrently
compute forces on the host and GPU,
and add them up at the end of an iteration.
calling your own sync will overwrite
the partial GPU forces with the
partial host forces).
 2017-01-27 08:39:55 -07:00
Dan Ibanez e5d0bde783 pppm_kokkos: remove useless statement 2017-01-27 08:35:37 -07:00
Dan Ibanez 9daf7fb650 pppm_kokkos: don't shadow member variables 2017-01-27 08:35:37 -07:00
Dan Ibanez b5d622c6a3 pppm_kokkos: remove unused variables 2017-01-27 08:35:37 -07:00
Dan Ibanez 2023fa28e0 consistent #ifdefs for fft3d variable (2) 
this variable is only used when FFTW3
is enabled, so its declaration and
initialization should be protected
under the same conditions to avoid
compiler warnings
 2017-01-27 08:35:37 -07:00
Dan Ibanez 5b29515849 fft3d: use C++ loop declarations 
the variable (offset) is only
used in a subset of numerous
scenarios with #ifdef, it seems
better just to have each loop
declare it as needed.
(avoids compiler warnings)
 2017-01-27 08:35:37 -07:00
Dan Ibanez 5b18421dd2 fft3d : remove unused variables 2017-01-27 08:35:37 -07:00
Dan Ibanez cf95ea0709 fft3d: only declare variables when used 
avoids compiler warnings
 2017-01-27 08:35:36 -07:00