Jan Eitzinger
|
3d0f4b97ee
|
Switch copyright header in source files.
|
2022-09-05 10:39:42 +02:00 |
|
Rafael Ravedutti
|
28d3946072
|
Move common modules to common directory
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-08-17 17:56:31 +02:00 |
|
Rafael Ravedutti
|
d79c3c2a1d
|
Add first working version with 4x8 config (ref kernel)
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-03-10 22:33:41 +01:00 |
|
Rafael Ravedutti
|
22d0f0b958
|
Commit version that works for M=N
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-03-10 01:31:50 +01:00 |
|
Rafael Ravedutti
|
c7360305c8
|
Add first draft version of GROMACS method separating i-clusters and j-clusters
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-03-09 02:25:39 +01:00 |
|
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
|
d0ec9520f2
|
Write function to read PDB files and include data for Argon simulation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-24 02:36:17 +01:00 |
|
Rafael Ravedutti
|
cdb1d5b9f1
|
Add version with AVX2 intrinsics for gromacs scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-04 17:52:48 +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
|
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
|
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
|
eedcc97e4a
|
Remove segfaults
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-28 15:18:54 +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
|
6291709ae7
|
Add first draft code with GROMACS approach
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-25 00:43:10 +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 |
|