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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