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Bug #1330

resetting the lambda is wrong for some code paths when performing mdrun -rereun

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

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

A typo leading to a logic bug is messing up how the lambda vector is set in when performing -rerun.
Basically, a check for whether delta_lambda is zero goes the wrong way--When delta_lambda is zero, it
does the thing that it's supposed to do when delta_lambda isn't zero.

Fix to be uploaded as soon as I have a redmine issue number.

Associated revisions

Revision 365c2724 (diff)
Added by Michael Shirts almost 4 years ago

logic fix for free energies with mdrun -rerun

It was taking the wrong logical path when it checks whether
delta_lambda = 0 when doing mdrun -rerun

fixes #1330

Change-Id: I3dadbb546b4376fae72c1b00c0684450bf77396f

History

#1 Updated by Michael Shirts almost 4 years ago

  • Status changed from New to Fix uploaded

fix uploaded.

#2 Updated by Michael Shirts almost 4 years ago

  • Target version changed from 4.6.5 to 4.6.4

#3 Updated by Michael Shirts almost 4 years ago

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

#4 Updated by Mark Abraham almost 4 years ago

  • Status changed from Resolved to Closed

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