Commit Graph

11 Commits

Author SHA1 Message Date
Rafael Ravedutti
43259eb3cf Adjust neighbor lists layout to keep neighbor ids contiguous in memory
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2023-03-30 01:57:26 +02:00
Rafael Ravedutti
85f1484449 Specialize force kernel when there are no masks to be checked
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2023-03-28 18:04:18 +02:00
Rafael Ravedutti
296a4c4e01 Set interaction masks as gromacs does
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2023-03-23 00:58:25 +01:00
Jan Eitzinger
3d0f4b97ee Switch copyright header in source files. 2022-09-05 10:39:42 +02:00
Rafael Ravedutti
8709bc2a06 Add first version for half neighbor lists in GROMACS variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-03-22 23:47:05 +01:00
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
1389f89fb7 Add prunning kernel
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-02-28 17:20:39 +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
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