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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d79c3c2a1d
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Add first working version with 4x8 config (ref kernel)
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-10 22:33:41 +01:00 |
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Rafael Ravedutti
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22d0f0b958
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Commit version that works for M=N
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-10 01:31:50 +01:00 |
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Rafael Ravedutti
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2b441e691e
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Make code compilable
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-09 17:23:49 +01:00 |
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Rafael Ravedutti
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c7360305c8
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Add first draft version of GROMACS method separating i-clusters and j-clusters
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-09 02:25:39 +01:00 |
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Rafael Ravedutti
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6ad1e58a3e
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Add first kernel using SIMD instrinsics for 4xn cases
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-02 18:00:44 +01:00 |
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Rafael Ravedutti
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5fd2d422ee
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Adjust kernels to work with MxN loops
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-02 00:49:55 +01:00 |
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Rafael Ravedutti
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e64c3345bc
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Fix a few more bugs on gromacs variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-31 23:46:20 +01:00 |
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Rafael Ravedutti
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e0e6b6a68c
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Perform a few fixes for gromacs variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-31 17:49:22 +01:00 |
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Rafael Ravedutti
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6691803910
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Add first version of force calculation with cluster scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-28 18:07:41 +01:00 |
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Rafael Ravedutti
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eedcc97e4a
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Remove segfaults
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-28 15:18:54 +01:00 |
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Rafael Ravedutti
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a119fcdfdd
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Fix some segfaults and add function to update single atoms
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-27 03:07:31 +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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Rafael Ravedutti
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cbe42b8149
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Fix errors to make gromacs approach compilable so far
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-25 12:19:28 +01:00 |
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Rafael Ravedutti
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6291709ae7
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Add first draft code with GROMACS approach
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-25 00:43:10 +01:00 |
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Rafael Ravedutti
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df09c2861e
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Add first version with more than one optimization scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-17 14:15:02 +01:00 |
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