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6369ab230e
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make inclusion guard defines consistent with LAMMPS and avoid redefinition of MAX()
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2020-01-30 16:56:02 -05:00 |
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9fade740fb
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Fix issue with Kokkos FFT_CUFFT
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2020-01-30 13:27:36 -07:00 |
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a50563d582
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Fix issue with Kokkos FFTW3
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2020-01-30 13:03:15 -07:00 |
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4ea9dea19c
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More Kokkos FFT refactor
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2020-01-30 12:04:57 -07:00 |
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ef30d0ed7b
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Add missing endif
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2020-01-29 17:32:25 -07:00 |
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f8e2543c44
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Move FFT data types out of kokkos_type.h
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2020-01-29 17:15:47 -07:00 |
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1851a9f7d4
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Refactor Kokkos FFT_DATA
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2020-01-29 16:21:33 -07:00 |
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0d0c5e2961
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make KOKKOS and KSPACE FFT3d code more consistent and remove redundant code
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2020-01-29 16:37:29 -05:00 |
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795f2fd894
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properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
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2020-01-27 11:00:57 -05:00 |
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669980388a
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Merge branch 'fft' of ssh://github.com/stanmoore1/lammps into fft
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2020-01-24 14:33:31 -07:00 |
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76aaf16c66
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Add check for FFT_FFTW_THREADS and turn off MKL threads for now
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2020-01-24 14:30:11 -07:00 |
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df23460e18
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-23 00:22:38 -05:00 |
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949d7608ba
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Merge pull request #1811 from brycelelbach/bug/missing_execution_space_qualifiers
Fix mismatches in CUDA execution space qualifiers between declarations and definitions.
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2020-01-22 17:10:11 -05:00 |
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5488efbc03
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fix typo, update maintainer.
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2020-01-22 17:00:10 -05:00 |
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70731468df
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include "pppm.h" last so that necessary KOKKOS config define is available
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2020-01-22 16:32:32 -05:00 |
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70b9a060dc
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add missing #endif
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2020-01-22 15:26:34 -05:00 |
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9a27aa4e9e
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-22 15:21:08 -05:00 |
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dfda8b5ce6
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fix up LMP_FFT_LIB for reporting FFT lib in use for KOKKOS with CUDA logic
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2020-01-22 15:18:59 -05:00 |
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b29ffabe56
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move two_charge_force calc to occur at init, not constructor
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2020-01-21 14:24:55 -07:00 |
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2d28e9fa2e
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check for FFT_FFTW_THREADS may only run when CUDA is not enabled
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2020-01-13 12:08:46 -05:00 |
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206aa77532
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fix one more whitespace issue
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2020-01-13 11:22:42 -05:00 |
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5198058691
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fix whitespace issues in fft3d_kokkos files
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2020-01-13 11:21:44 -05:00 |
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a7720124db
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check and adjust FFT selection for KOKKOS depending on whether CUDA is enabled or not
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2020-01-13 11:09:37 -05:00 |
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b90c372a63
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Fix mismatches in CUDA execution space qualifiers between declarations and
definitions.
Add missing `KOKKOS_INLINE_FUNCTION` to the definition of:
- `FixEnforce2DKokkos::post_force_item`
- `FixNeighHistoryKokkos::zero_partner_count_item`
- `FixNeighHistoryKokkos::pre_exchange_item`
Add missing `KOKKOS_FUNCTION` to the definition of:
- `NeighborKokkosExecute::build_Item`
- `NeighborKokkosExecute::build_Item_Ghost`
- `NeighborKokkosExecute::build_ItemSize`
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2019-12-17 17:27:51 -08:00 |
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4c9d355fc7
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Fix compile error in fft3d_kokkos.cpp
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2019-12-16 13:30:52 -07:00 |
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c169e88268
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Update from master
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2019-12-13 16:42:05 -07:00 |
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fba97b94cb
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Don't change comm flags when there is only 1 MPI rank
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2019-12-10 10:10:12 -07:00 |
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1b9214c3e9
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Fix issues with CUDA-aware MPI
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2019-12-09 15:21:47 -07:00 |
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60d5244526
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Remove the const of costh12, costh13 costh23 in KOKKOS class dihedral
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2019-11-26 18:05:06 -05:00 |
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54f998bde5
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Patch of Dihedral class2 KOKKOS
Since the costh12, costh13, costh23 and c0 are declared as const,
a hack using const_cast is used to work around this.
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2019-11-21 18:07:17 -05:00 |
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c14ac53306
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Patch of class2 dihedral in OMP and Kokkos
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2019-11-21 12:28:18 -05:00 |
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9a43229c83
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disable single function for KOKKOS eam styles, since the required data is not available
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2019-11-15 19:48:58 -05:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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9e7ca428aa
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whitespace cleanup: remove (evil) tabs
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2019-11-03 11:01:42 -05:00 |
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d53b882a5a
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Fixed vfull tally bug in KOKKOS
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2019-10-14 19:28:20 -07:00 |
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766b8c58d8
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Merge branch 'master' into fft
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2019-10-08 16:51:11 +02:00 |
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22df08f01b
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Merge branch 'master' of github.com:lammps/lammps into kk_snap_opt
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2019-10-07 08:58:09 -06:00 |
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ed5678d646
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Merge pull request #1673 from charlessievers/lammps_gjf
Lammps fix langevin updates for gjf option
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2019-10-04 10:02:46 +02:00 |
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67a284c28a
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Collapse loop in compute_zi
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2019-09-26 11:44:12 -06:00 |
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36897c96bc
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Port more of Rahul's changes
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2019-09-26 11:23:06 -06:00 |
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e53a9aceda
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WIP
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2019-09-25 16:15:25 -06:00 |
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2be848e5df
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Remove team from compute_yi
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2019-09-25 15:41:45 -06:00 |
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c37a64fd4f
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Merge branch 'master' into fft
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2019-09-25 15:56:49 -04:00 |
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cf13284bf4
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change fsflag in fix_langevin_kokkos
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2019-09-23 13:31:50 -07:00 |
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eba10b10e8
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Merge remote-tracking branch 'origin/master' into lammps_gjf
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2019-09-17 12:08:12 -07:00 |
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7f037b6c30
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some more whitespace cleanup
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2019-09-17 12:05:04 -04:00 |
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c1eff7d576
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fix misplaced fix_langevin_kokkos
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2019-09-14 11:02:42 -07:00 |
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c1e7294b42
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Merge branch 'master' into kk_ports
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2019-09-13 12:30:53 -04:00 |
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a948a34f8a
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added false positive, removed graphs from examples, updated langevin kokkos, improved diff readability in langevin
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2019-09-12 16:34:15 -07:00 |
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cd57708e85
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Merge branch 'master' into fft
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2019-09-12 15:51:02 -04:00 |
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