Rafael Ravedutti
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296a4c4e01
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Set interaction masks as gromacs does
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-23 00:58:25 +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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8709bc2a06
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Add first version for half neighbor lists in GROMACS variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-22 23:47:05 +01:00 |
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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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1389f89fb7
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Add prunning kernel
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-28 17:20:39 +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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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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