Commit Graph

18 Commits

Author SHA1 Message Date
Rafael Ravedutti
f293cec960 Call CPU version of updatePbc within setupPbc
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-11-14 19:19:57 +01:00
Rafael Ravedutti
c70ebce4c1 Integrate GROMACS GPU implementation into master branch
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-11-08 18:33:23 +01:00
Jan Eitzinger
3d0f4b97ee Switch copyright header in source files. 2022-09-05 10:39:42 +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
2b441e691e Make code compilable
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-03-09 17:23:49 +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
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
5fd2d422ee Adjust kernels to work with MxN loops
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-02-02 00:49:55 +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
eedcc97e4a Remove segfaults
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-01-28 15:18:54 +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
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