Rafael Ravedutti
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34ce407f18
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Update stats for gromacs scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-04 14:47:37 +01:00 |
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Rafael Ravedutti
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6e6a3f6502
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Use aligned loads when gathering j atoms
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-04 14:29:32 +01:00 |
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Rafael Ravedutti
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7b90800a2b
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Setting forces to zero before calculation is not required
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-04 14:05:04 +01:00 |
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Rafael Ravedutti
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9daf9e5f4d
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Fix exclusion masks and add SIMD debug tools
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-02 21:54:18 +01:00 |
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Rafael Ravedutti
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4c5f013bf4
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Assign masked adds results to forces
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-02 18:07:56 +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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85e7954932
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Check all clusters in cell when building neighbor lists because ghost clusters may not be sorted
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-01 20:16:04 +01:00 |
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Rafael Ravedutti
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4a5216a177
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Remove bb z-check on while loop when building neighbor lists
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-01 00:46:12 +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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