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Bug #954

calc_fluctuation_props output

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

Status:
Closed
Priority:
Low
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

calc_fluctuation_props() in g_energy writes header output when temperature is detected in the output set, even when none of the actual fluctation-dependent properties are. I think the line

if (tt != NOTSET)

should also test a condition that is true when at least one other variable is not NOTSET.

Associated revisions

Revision 3b218ec2 (diff)
Added by David van der Spoel about 5 years ago

Optional computation of fluct. props in g_energy. Fixes #954

Added a command line option -fluct_props to turn on the computation
of heat capacity etc. in g_energy. This prevents a warning message
from appearing on the screen each time the program is run.

Change-Id: I0cac44494ec5a366762d4d0a915146298d2ce1e0

History

#1 Updated by David van der Spoel over 5 years ago

Do you mean this should not be printed unless one of the other variables, e.g. volume, enthalpy, total energy, is printed? Obviously this output makes sense mostly for liquids and less so for complex system.

#2 Updated by Mark Abraham about 5 years ago

David van der Spoel wrote:

Do you mean this should not be printed unless one of the other variables, e.g. volume, enthalpy, total energy, is printed? Obviously this output makes sense mostly for liquids and less so for complex system.

Yes. One of those should be present in order for fluctuations to be calculated/printed.

#3 Updated by David van der Spoel almost 5 years ago

  • Status changed from New to Closed

Fixed in gerrit 2 months ago.

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