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Bug #3151

integrator md-vv does not print at nstlog

Added by Berk Hess about 1 month ago. Updated 23 days ago.

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

With integrator md-vv there is no log output at nstlog steps.

Associated revisions

Revision e64f1bea (diff)
Added by Pascal Merz 24 days ago

Fix log writing (modular simulator)

The current implementation would not write energies to log if
- log was not in sync with energy writing, or
- log writing is more frequent than neighborsearching.

This commit fixes these bugs, restoring the legacy behavior. Moving
forward, it could be discussed whether writing to log file and writing
to energy trajectory could be coupled (i.e., should log writing frequency
be a multiple of energy writing?).

Fixes #3151

Change-Id: Icb12ecd7c9aedb29138a9a17fb6d130c4f23a06a

History

#1 Updated by Pascal Merz 30 days ago

  • Status changed from New to In Progress

#2 Updated by Anonymous 23 days ago

  • Status changed from In Progress to Resolved

#3 Updated by Paul Bauer 23 days ago

  • Status changed from Resolved to Closed

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