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Bug #1350

mdrun reinitializing the initial Wang-Landau delta for expanded ensemble simulations when starting from checkpoint

Added by Michael Shirts about 4 years ago. Updated about 4 years ago.

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

mdrun is reinitializing the initial Wang-Landau delta for expanded ensemble simulations, because the data turning it off was stored the expanded ensemble data structure (not saved in cpt) instead of the df_history structure (is saved in checkpoint).

A fix will be uploaded momentarily.

Associated revisions

Revision 771f674a (diff)
Added by Michael Shirts about 4 years ago

Restarting from checkpoint no longer reinitializes WL weights.

Fixes a problem where mdrun was reinitializing the initial Wang-Landau
delta for expanded ensemble simulations, because the flag turning it
off was stored the expanded ensemble data structure (not saved in cpt)
instead of the df_history structure (is saved in checkpoint). In the
process, some moderate encasulaton of the df_history structure and
the expanded ensemble methods.

Fixes #1350

Change-Id: I13492a7a9773fcb417fcd0ee106d851d9838ce25

History

#1 Updated by Michael Shirts about 4 years ago

  • Status changed from New to Fix uploaded

#2 Updated by Michael Shirts about 4 years ago

  • Status changed from Fix uploaded to Resolved
  • % Done changed from 0 to 100

#3 Updated by Mark Abraham about 4 years ago

  • Status changed from Resolved to Closed

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