Rafael Ravedutti
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8253b31ee0
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Include masked out interactions from remainder in atoms_outside_cutoff
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-09 03:44:21 +02:00 |
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JanLJL
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d0277765c3
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changed double constants to MD_FLOAT constants
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2023-02-13 14:13:53 +01:00 |
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JanLJL
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98583cdade
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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench
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2023-02-09 17:33:42 +01:00 |
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JanLJL
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3b076cdb49
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changed double consts to MD_FLOAT
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2023-02-09 17:33:07 +01:00 |
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Rafael Ravedutti
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122a23e2b8
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Fix compilation error when not using explicit SIMD version
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-02-07 23:53:32 +01:00 |
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Yannick Paschke
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c61cf9a0ac
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Move likwid marker calls into OpenMP parallel region
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2023-01-22 15:33:05 +01:00 |
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Rafael Ravedutti
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cd1fbfb3c8
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Reorganize SIMD files and split AVX and AVX2
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-11-15 00:55:46 +01:00 |
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Jan Eitzinger
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3d0f4b97ee
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Switch copyright header in source files.
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2022-09-05 10:39:42 +02:00 |
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Rafael Ravedutti
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28d3946072
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Move common modules to common directory
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-17 17:56:31 +02:00 |
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Rafael Ravedutti
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911ba63336
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Adjust ISA options and improve output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-16 18:36:47 +02:00 |
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Rafael Ravedutti
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2e77f6207b
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Avoid errors when compiling for AVX2 due to SIMD LJ implementation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-07-19 02:30:26 +02:00 |
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Rafael Ravedutti
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ab2eb1ff50
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Write LAMMPS kernel with SIMD intrinsics and implement AVX512 with double-precision functions
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-04-05 02:57:23 +02:00 |
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Jan Eitzinger
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5585ebcf42
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Add ONEAPI config. Remove omp simd for full neigh.
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2022-04-01 15:57:54 +02:00 |
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Rafael Ravedutti
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2a555a7deb
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Add simd reduction pragma to vectorize innermost loop on half-neighbor variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-21 17:02:09 +01:00 |
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Rafael Ravedutti
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719330807b
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Change data layout for force arrays according to position
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-18 01:40:51 +01:00 |
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Rafael Ravedutti
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e7737e9151
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Refactor half neighbor lists code
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-18 01:28:11 +01:00 |
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Jan Eitzinger
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c2fcd50773
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Initial version of lammps halfneighbor list
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2022-03-10 17:06:45 +01:00 |
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Jan Eitzinger
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ba3a0524f6
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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench
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2022-03-10 16:30:40 +01:00 |
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Jan Eitzinger
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6203cb12b6
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Start to introduce halfneigh version
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2022-03-10 16:30:37 +01:00 |
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Rafael Ravedutti
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ed2929c813
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Add percentage of atoms within cutoff radius when using LAMMPS reference version
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-25 14:40:33 +01:00 |
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Rafael Ravedutti
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aa0f4048d0
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Rename default directory to lammps and reorganize gromacs variant steps
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-25 21:00:11 +01:00 |
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