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Bug #3215

Density guided simulation does not output energy term when density-guided-simulation-nst > 1

Added by Christian Blau 11 months ago. Updated 11 months ago.

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

When using multiple-time stepping, density guided simulation does not output energy term.

Associated revisions

Revision 309ffe76 (diff)
Added by Test User 11 months ago

Fix check-pointing for density guided simulations

Previously, checkpointing for density-guided simulations did not take
into account that the checkpointing occurs in the middle of the md-loop.

Now, the state is stored before the force-calculations, so that
simulations are restarted correctly.

refs #2282
fixes #3215

Change-Id: Ide4ebf94f2801acbe476a5cd348af66d0a6f28ac

History

#1 Updated by Test User 11 months ago

  • Status changed from New to Resolved

#2 Updated by Paul Bauer 11 months ago

  • Status changed from Resolved to Closed

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