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Bug #519

g_energy displays wrong average

Added by Christoph Junghans about 9 years ago. Updated about 9 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Created an attachment (id=524)
topology

Do
$mdrun -v
$echo 7| g_energy

Result:
wrong average (-139.482 instead of -181.983) displayed, while values in energy.xvg seem to be correct.

Side remark in 4.5 the average is correct.

topol.tpr (21.2 KB) topol.tpr topology Christoph Junghans, 08/26/2010 10:53 AM

History

#1 Updated by Berk Hess about 9 years ago

This is an energy minimization, for which energy averages are useless anyhow.
I indeed fixed this for 4.5.
I don't consider this important enough to fix this for 4.0.

BTW should a bug already fixed in a later release be marked as won't fix or fixed?

Berk

#2 Updated by Christoph Junghans about 9 years ago

WONTFIX is fine, I think.

Dominik found that "bugs", I will tell him.

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