Rafael Ravedutti
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939197a785
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Create separate structs DeviceAtom and DeviceNeighbor with device pointers
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-12 17:28:06 +02:00 |
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Rafael Ravedutti
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065b596074
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Initial refactoring of CUDA code
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-12 04:19:38 +02:00 |
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Rafael Ravedutti
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c18124b066
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Integrate LAMMPS CUDA versions into master branch
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-09 18:53:53 +02:00 |
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Rafael Ravedutti
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577955dfb7
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Apply first changes to DEM kernel
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-07-13 02:34:33 +02:00 |
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Rafael Ravedutti
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9ffc09f497
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Add DEM kernel to parameter options
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-07-07 00:47:38 +02:00 |
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Rafael Ravedutti
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79483a446e
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Adjust code with DEM to be compilable
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-07-06 01:07:39 +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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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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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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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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