Commit Graph

9 Commits

Author SHA1 Message Date
Rafael Ravedutti
039de0be99 Fix stubbed versions and debug messages
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2023-03-30 03:49:57 +02:00
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
3eb7170a65 Adapt stubbed version for new neighbor lists in GROMACS
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2023-03-29 21:54:33 +02:00
Rafael Ravedutti
15d43dcce5 Explicitly set half_neigh to zero on stubbed versions
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-12-14 17:21:09 +01:00
Rafael Ravedutti
04ea1b027e Print kernel and precision info in gromacs-stub
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-11-16 16:15:15 +01:00
Rafael Ravedutti
56d9613028 Implement stubbed version for GROMACS
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-11-15 16:01:13 +01:00
Jan Eitzinger
3d0f4b97ee Switch copyright header in source files. 2022-09-05 10:39:42 +02:00
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
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