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Feature #2626

Enable outputting average pull forces (and positions)

Added by Magnus Lundborg 10 months ago. Updated 8 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 8 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 10 months 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 8 months ago

  • Status changed from Fix uploaded to Resolved

#3 Updated by Mark Abraham 8 months ago

  • Status changed from Resolved to Closed

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