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Bug #1059

mdrun with 2 GPU's: some systems run, others segfault without error message.

Added by Peter Kasson over 6 years ago. Updated over 6 years ago.

Status:
Closed
Priority:
High
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
4.6beta1
Affected version:
Difficulty:
uncategorized
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Description

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.

domdec.c (283 KB) domdec.c fixed domdec.c Berk Hess, 12/05/2012 12:09 PM

Associated revisions

Revision dccb4e3a (diff)
Added by Berk Hess over 6 years ago

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).
Fixes #1059

Change-Id: I5bb146baaec59271dd5e68b40c545ed29d061831

History

#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.

#2 Updated by Berk Hess over 6 years ago

Correction: the bug is in new code for 4.6. I will update the fix so it can go into beta2.

#3 Updated by Berk Hess over 6 years ago

  • Status changed from Feedback wanted to Closed

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