pressure profile calculation problem

From: P.-L. Chau (
Date: Fri Jul 12 2013 - 10:47:05 CDT

I seem to be meeting with a problem similar to that reported on 23th March
2010 by, but nobody has replied to him. I do not
know if this problem has been solved.

I am trying to evaluate the pressure profile of a simulation system. I
have a enecalc.conf file which worked previously for calculating pair
interactions of specific atoms. This conf file takes a DCD file which has
been previously generated, and does the calculation correctly. The output
log is enecalc.log, which I am not attaching because of its size.

I then added the following three lines to yield dcdanalysis2.conf:

# pressure profile
pressureProfile on
pressureProfileSlabs 1
pressureProfileFreq 25

which immediately stops the file from working. The output is
dcdanalysis2.log which I also enclose.

Could I ask why this is the case? From the manual, I cannot see anything
wrong with these three lines. The error messages I obtain are also quite
useless, so I would like to ask you all for help.

Thank you very much!

P-L Chau

Bioinformatique Structurale
Institut Pasteur
75724 Paris

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:27 CST