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.
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.
#2 Updated by Mark Abraham almost 7 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.