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Bug #2446

Spike in COM pulling force at checkpoint continuation with geometry=direction-periodic

Added by Berk Hess over 1 year ago. Updated over 1 year ago.

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

Revision 80f8ca60 (diff)
Added by Berk Hess over 1 year ago

Fix pull bug with geometry=direction-periodic

When doing COM pulling with geometry direction-periodic,
the reference location needs to be used to compute the current
distance. This reference was taken from the previous step instead
of the current. In practice this only caused issues at restarts
when the distance was more than half the box length.

Fixes #2446

Change-Id: Ie0c0341ad8c6ce1e78951270cab27ecaf95d65eb

Revision 6c9db8df (diff)
Added by Berk Hess over 1 year ago

Modularize pull_coord_work_t

Organized the 19 members of pull_coord_work_t into 5 sub-groups
and moved some into a new external PullCoordVectorForces struct.
Added a constructor and changed the pointer to coord in pull_t
to std::vector.

Also fixes #2446

Change-Id: I48d176ddbf3f5649f9072aacfb6bcb2d69785f91

History

#1 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '1' for Issue #2446.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2018~Ie0c0341ad8c6ce1e78951270cab27ecaf95d65eb
Gerrit URL: https://gerrit.gromacs.org/7673

#2 Updated by Berk Hess over 1 year ago

  • Status changed from In Progress to Fix uploaded

#3 Updated by Berk Hess over 1 year ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Mark Abraham over 1 year ago

  • Status changed from Resolved to Closed

#5 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '1' for Issue #2446.
Uploader: Berk Hess ()
Change-Id: gromacs~master~I48d176ddbf3f5649f9072aacfb6bcb2d69785f91
Gerrit URL: https://gerrit.gromacs.org/7717

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