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Bug #3063

Long-distance bonded interaction issue with CUDA and domain decomposition

Added by Berk Hess about 1 month ago. Updated 19 days ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
all 2019
Affected version:
Difficulty:
uncategorized
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Description

Forces could be missing for bonded interactions computed on CUDA GPUs with domain decomposition when there are non-local bonded interactions, but no non-local non-bonded interactions between two domains. Note that this is extremely unlikely to happen, since the distance between the bonded atoms needs to be larger than the pair list cut-off distance and there should be no other non-local atoms within the cut-off distance.


Related issues

Related to GROMACS - Task #2986: Post submit failing in two configurationsClosed

Associated revisions

Revision 1706a844 (diff)
Added by Berk Hess about 1 month ago

Fix missing bonded forces with CUDA GPUs and DD

Fixes issue #3063

Change-Id: Ibce7fa741a7d2171f61968f22a758b40f79a8759

History

#1 Updated by Berk Hess about 1 month ago

  • Status changed from In Progress to Fix uploaded

#2 Updated by Szilárd Páll about 1 month ago

  • Related to Task #2986: Post submit failing in two configurations added

#3 Updated by Paul Bauer about 1 month ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Paul Bauer 19 days ago

  • Status changed from Resolved to Closed

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