Project

General

Profile

Bug #2223

Orientation restraints broken with OpenMP

Added by Mark Abraham over 2 years ago. Updated over 2 years ago.

Status:
Closed
Priority:
Normal
Category:
core library
Target version:
Affected version - extra info:
probably all since GROMACS 4.6
Affected version:
Difficulty:
uncategorized
Close

Description

I'm hazy on the details of why the issue occurs, or the form of the proper fix, but for posterity, the implementation of orientation restraints was buggy when run with OpenMP (so group scheme is fine, as is single-thread-per-MPI-rank with Verlet scheme).

For now, David has hacked that we go single threaded for orientation restraints during the bonded kernels. This will let us get the new test case merged and some other fixes testable.

Associated revisions

Revision 0be497b7 (diff)
Added by David van der Spoel over 2 years ago

Worked around missing OpenMP implementation in orires.

The orientation restraint code is not aware of OpenMP threads
and uses some global information. By only running it on the
master node results are now independent of number of threads
used.

Fixes #2223

Change-Id: Ie86f4bd4e645fa71a58114950f6a297b5788e022

Revision 71a17da6 (diff)
Added by David van der Spoel over 2 years ago

Worked around missing OpenMP implementation in orires.

The orientation restraint code is not aware of OpenMP threads
and uses some global information. By only running it on the
master node results are now independent of number of threads
used.

Fixes #2223

Change-Id: Ie86f4bd4e645fa71a58114950f6a297b5788e022

History

#1 Updated by Mark Abraham over 2 years ago

  • Status changed from New to Accepted

#2 Updated by Gerrit Code Review Bot over 2 years ago

Gerrit received a related patchset '2' for Issue #2223.
Uploader: Mark Abraham ()
Change-Id: gromacs~master~Ie86f4bd4e645fa71a58114950f6a297b5788e022
Gerrit URL: https://gerrit.gromacs.org/6814

#3 Updated by David van der Spoel over 2 years ago

  • Status changed from Accepted to Resolved

#4 Updated by Mark Abraham over 2 years ago

  • Status changed from Resolved to Closed

#5 Updated by Gerrit Code Review Bot over 2 years ago

Gerrit received a related patchset '1' for Issue #2223.
Uploader: Mark Abraham ()
Change-Id: gromacs~release-2016~Ie86f4bd4e645fa71a58114950f6a297b5788e022
Gerrit URL: https://gerrit.gromacs.org/6847

Also available in: Atom PDF