Rafael Ravedutti
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151f0c0e6f
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Add extendend param option
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-05-29 02:27:32 +02:00 |
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Rafael Ravedutti
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6eedf1776e
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Small fixes into GROMACS GPU code
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-11-14 18:21:14 +01:00 |
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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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29fa08fa7f
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Enhance output for gromacs variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-08-16 19:32:49 +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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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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af92800c64
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Add SIMD version with AVX (no AVX2) and XTC output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-03-02 23:12:04 +01:00 |
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Rafael Ravedutti
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022aa75c75
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Add cutoff radius and skin as parameters of simulation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-28 22:34:42 +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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769bab0faa
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Separate local and ghost cluster edges on VTK output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-08 16:12:22 +01:00 |
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Rafael Ravedutti
|
8deee3d954
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Add cluster edges in VTK output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-08 00:11:10 +01:00 |
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Rafael Ravedutti
|
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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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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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
|
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
|
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
|
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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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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