VIBRATIONAL_ANALYSIS crashing
Tobias Kraemer
161brun... at gmail.com
Fri Jun 27 15:08:54 UTC 2014
Dear all,
I am trying to run a vibrational_analysis job, which keeps crashing due to
an error related to
a missing result form DIPOLE.
CP2K| Trying to access result ([DIPOLE]) which was never stored!
cp_result_methods.F line 194
CP2K| Abnormal program termination...
Now, having read a post in this group which addresses this issue, I was
wondering if the keyword section below
would do the job.
&MIXED
&PRINT
&DIPOLE OFF
&END
&END
&END MIXED
I am somewhat puzzled, since (a) I have tried to run the calculation with
PRINT_LEVEL LOW, and I understood that this could actually
be the cure for the problem (but apparently it wasn't) and (b) I haven't
specified MIXING in the FORCE_EVAL section, so I don't understand
how this error occurs in first place. Is there some underlying connection
here between different modules in the program which I can't see?
Before trying to solve this by good old trial and error method I wanted to
first learn more about the background, since I am running these jobs against
(limited) allocated CPU hours and I am reluctant to burn these away for
nothing. I suspect this is rather a standard issue.
I have attached my input and the stderr.
Your help is appreciated.
Best
Tobias
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