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Bug #1872

md-vv with NPT and more than one temperature-coupling group was broken

Added by Mark Abraham almost 5 years ago. Updated almost 5 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
all since 4.5
Affected version:
Difficulty:
uncategorized
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Description

The code was clearly wrong for this case, with unknown symptoms. But nobody was likely to run with this configuration.

Associated revisions

Revision 35a893d5 (diff)
Added by Mark Abraham almost 5 years ago

Fix Trotter integration

Re-using the iteration variable in an inner scope could have produced
any manner of nonsense. Luckily it was only broken for md-vv with NPT
and more than one temperature-coupling group.

Fixes #1872

Change-Id: If22849e40a0253ba1fa4bbc1dba78b80d17cf4d1

History

#1 Updated by Mark Abraham almost 5 years ago

  • Description updated (diff)

#2 Updated by Gerrit Code Review Bot almost 5 years ago

Gerrit received a related patchset '2' for Issue #1872.
Uploader: Mark Abraham ()
Change-Id: If22849e40a0253ba1fa4bbc1dba78b80d17cf4d1
Gerrit URL: https://gerrit.gromacs.org/5414

#3 Updated by Mark Abraham almost 5 years ago

  • Status changed from New to Resolved

#5 Updated by Mark Abraham almost 5 years ago

  • Status changed from Resolved to Closed

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