Andropov Arsenii
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182c065fe2
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Neighbor list preparation
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2023-05-09 00:44:37 +02:00 |
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Andropov Arsenii
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ee3f6de050
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Building of super clusters complete, force computation kernel WIP
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2023-04-11 02:55:30 +02:00 |
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Rafael Ravedutti
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493915fe95
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Fix code for AVX and remove warnings
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-11-08 15:30:37 +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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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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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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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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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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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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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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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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