mdrun with 2 GPU's: some systems run, others segfault without error message.
In 4.6beta1 using 2 GPU's, some TPR files in my test suite will run fine, others will run with 1 GPU but segfault on startup without comment on 1GPU's. Will provide TPR & config details offline.
fixed segv in Verlet pair-search with trilinic DD
With the Verlet scheme and domain decomposition the bounding box
of the zone, used for the pair-search grid, could be calculated
incorrectly for certain triclinic boxes, causing array indices
to get out of bounds (usually causing a segv).
#1 Updated by Berk Hess over 6 years ago
- File domdec.c domdec.c added
- Category set to mdrun
- Status changed from New to Feedback wanted
- Assignee set to Berk Hess
- Priority changed from Normal to High
This is actually a bug in 4.5 and 4.0, but there is probably only affects performance, not the results.
I have attached a fix. I think we also want this in 4.5. But we also want it in beta2, so I don't know if we can get this into 4.5 and then merged into 4.6.
You can try the attached fix.