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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