Rafael Ravedutti
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e4d7faf91b
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Adjust cutforce and atom positions in stubbed version
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-05-14 01:02:08 +02:00 |
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Rafael Ravedutti
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bbdcaf2983
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New stubbed version
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-05-14 00:55:33 +02:00 |
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Rafael Ravedutti
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14838389ff
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Fix stubbed variant for LAMMPS algorithm
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-04-30 04:08:18 +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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Rafael Ravedutti
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5df544637f
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Fix force calculation time in LAMMPS variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-17 02:53:58 +01:00 |
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Rafael Ravedutti
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887f41871c
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Add parameter reading for LAMMPS variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-17 02:44:34 +01:00 |
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rafaelravedutti
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459853dc25
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Merge pull request #4 from RRZE-HPC/gromacs_sp
Gromacs sp
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2022-03-15 20:31:42 +01:00 |
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Rafael Ravedutti
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d61576699d
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Add first compilable version of Gromacs with SP
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-15 02:40:56 +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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022aa75c75
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Add cutoff radius and skin as parameters of simulation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-28 22:34:42 +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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1a708f2d3b
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Add PDB reading functions to lammps variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-24 15:17:51 +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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