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Feature #2626

Enable outputting average pull forces (and positions)

Added by Magnus Lundborg about 1 year ago. Updated 11 months ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

When pulling under nonequilibrium conditions it is often not enough to write e.g. pull forces every 100 steps (or even less frequently). Usually the forces (and/or coordinates) are written every step to properly catch all events etc. However, this makes the output files very large and makes analysis slow. Enabling writing the average force (or coordinate) over a period instead of the force (or coordinate) at the specific step of the output circumvents this problem.

Associated revisions

Revision e2e75fc3 (diff)
Added by Magnus Lundborg 11 months ago

Enable output of average pull force and positions.

Write pull data to checkpoints to keep a proper average.
Add option whether to write instantaneous or average pull
coordinates and forces, respectively.

Fixes #2626

Change-Id: Id0268e00486028f497463dc13ae8d65a6c5df325

History

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

Gerrit received a related patchset '51' for Issue #2626.
Uploader: Magnus Lundborg ()
Change-Id: gromacs~master~Id0268e00486028f497463dc13ae8d65a6c5df325
Gerrit URL: https://gerrit.gromacs.org/6339

#2 Updated by Magnus Lundborg 11 months ago

  • Status changed from Fix uploaded to Resolved

#3 Updated by Mark Abraham 11 months ago

  • Status changed from Resolved to Closed

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