Rafael Ravedutti
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c70ebce4c1
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Integrate GROMACS GPU implementation into master branch
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-11-08 18:33:23 +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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47db9e86b0
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Introduce common directory
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-17 17:20:57 +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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90609a2b5f
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Adjust file structure for CUDA
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-12 18:12:29 +02:00 |
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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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3d95ec4b0a
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Small fixes
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-09 19:19:48 +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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814f561993
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Allow PBC in just some directions
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-07-08 02:30:03 +02:00 |
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Rafael Ravedutti
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32836eebcb
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Setup first DEM example with input file from lecture
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-07-07 02:11:50 +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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bb599c9ea8
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Add first version of DEM kernel
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-07-05 15:33:31 +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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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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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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