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Bug #1316

distance restraints with multiple pairs segv with OpenMP

Added by Berk Hess about 4 years ago. Updated over 3 years ago.

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

Description

When distance restraints are used with multiple pair distances contributing to one restraint, mdrun will produce a segmentation fault when such pairs in such restraints end up on different OpenMP threads


Related issues

Related to GROMACS - Bug #1917: Bug in calculation of Distance Restraints energy by gmx energy Accepted

Associated revisions

Revision 1bc53107 (diff)
Added by Berk Hess almost 4 years ago

fixed multiple distance restraints with OpenMP

Distance restraints with multiple pairs (the same label) are no
longer split over multiple OpenMP threads. Some (beneficial)
reorganization of the bonded thread division was required to do this,
most importantly: removed calc_one_bond_foreign.
Fixes #1316

Change-Id: I88d8eafede5cbc26c19026a9272639e652f7abd7

History

#1 Updated by Berk Hess almost 4 years ago

  • Status changed from New to Resolved
  • % Done changed from 0 to 100

#2 Updated by Rossen Apostolov over 3 years ago

  • Status changed from Resolved to Closed

#3 Updated by Mark Abraham over 1 year ago

  • Related to Bug #1917: Bug in calculation of Distance Restraints energy by gmx energy added

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