Rafael Ravedutti
|
ba6785a865
|
Allow parameter reading from files and update data
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-03-05 03:21:52 +01:00 |
|
Rafael Ravedutti
|
aae29a5b5a
|
Add code to read GRO files
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-03-03 20:03:33 +01:00 |
|
Rafael Ravedutti
|
af92800c64
|
Add SIMD version with AVX (no AVX2) and XTC output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-03-02 23:12:04 +01:00 |
|
Rafael Ravedutti
|
022aa75c75
|
Add cutoff radius and skin as parameters of simulation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-28 22:34:42 +01:00 |
|
Rafael Ravedutti
|
1389f89fb7
|
Add prunning kernel
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-28 17:20:39 +01:00 |
|
Rafael Ravedutti
|
769bab0faa
|
Separate local and ghost cluster edges on VTK output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-08 16:12:22 +01:00 |
|
Rafael Ravedutti
|
8deee3d954
|
Add cluster edges in VTK output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-08 00:11:10 +01:00 |
|
Rafael Ravedutti
|
6ad1e58a3e
|
Add first kernel using SIMD instrinsics for 4xn cases
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-02 18:00:44 +01:00 |
|
Rafael Ravedutti
|
85e7954932
|
Check all clusters in cell when building neighbor lists because ghost clusters may not be sorted
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-01 20:16:04 +01:00 |
|
Rafael Ravedutti
|
e64c3345bc
|
Fix a few more bugs on gromacs variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-31 23:46:20 +01:00 |
|
Rafael Ravedutti
|
e0e6b6a68c
|
Perform a few fixes for gromacs variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-31 17:49:22 +01:00 |
|
Rafael Ravedutti
|
6691803910
|
Add first version of force calculation with cluster scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-28 18:07:41 +01:00 |
|
Rafael Ravedutti
|
a119fcdfdd
|
Fix some segfaults and add function to update single atoms
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-27 03:07:31 +01:00 |
|
Rafael Ravedutti
|
aa0f4048d0
|
Rename default directory to lammps and reorganize gromacs variant steps
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-25 21:00:11 +01:00 |
|
Rafael Ravedutti
|
cbe42b8149
|
Fix errors to make gromacs approach compilable so far
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-25 12:19:28 +01:00 |
|
Rafael Ravedutti
|
df09c2861e
|
Add first version with more than one optimization scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-17 14:15:02 +01:00 |
|