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Bug #2808

LINCS constraint triangle accuracy issue with OpenMP

Added by Berk Hess 12 months ago. Updated 12 months ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
likely older versions as well
Affected version:
Difficulty:
uncategorized
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Description

When multiple OpenMP threads are used, LINCS will only apply double the iterations for constraint triangles (which usually only occurs when replacing hydrogens with vsites in CH3/NH3) when the last thread has at least one such triangle.

Associated revisions

Revision 46f2b82d (diff)
Added by Berk Hess 12 months ago

Fix LINCS triangle constraining with OpenMP

LINCS would only apply double the iterations to constraints
in triangles when the last OpenMP task contained at least one such
triangle.

Fixes #2808

Change-Id: I37a3d61c868f60387e536d3db3a4079deb6ae504

Revision 23025822 (diff)
Added by Berk Hess 12 months ago

Fix LINCS triangle constraining with OpenMP

LINCS would only apply double the iterations to constraints
in triangles when the last OpenMP task contained at least one such
triangle.

Fixes #2808

Change-Id: Ia9a402f3ada87dbf73f74eda943b3fa4bfb3559b

History

#1 Updated by Gerrit Code Review Bot 12 months ago

Gerrit received a related patchset '1' for Issue #2808.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2019~I37a3d61c868f60387e536d3db3a4079deb6ae504
Gerrit URL: https://gerrit.gromacs.org/8817

#2 Updated by Gerrit Code Review Bot 12 months ago

Gerrit received a related patchset '1' for Issue #2808.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2018~Ia9a402f3ada87dbf73f74eda943b3fa4bfb3559b
Gerrit URL: https://gerrit.gromacs.org/8818

#3 Updated by Berk Hess 12 months ago

  • Status changed from In Progress to Fix uploaded

Since we are working on LINCS tests, we should add a test with triangle constraints (which might or might not have caught this tricky case).

#4 Updated by Berk Hess 12 months ago

  • Status changed from Fix uploaded to Resolved

#5 Updated by Berk Hess 12 months ago

#6 Updated by Paul Bauer 12 months ago

  • Status changed from Resolved to Closed

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