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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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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ba6785a865
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Allow parameter reading from files and update data
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-05 03:21:52 +01:00 |
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Rafael Ravedutti
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aae29a5b5a
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Add code to read GRO files
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-03 20:03:33 +01:00 |
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Rafael Ravedutti
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d0ec9520f2
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Write function to read PDB files and include data for Argon simulation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-24 02:36:17 +01:00 |
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Rafael Ravedutti
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cdb1d5b9f1
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Add version with AVX2 intrinsics for gromacs scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-04 17:52:48 +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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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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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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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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