Author Topic: asterisks in definition of internal coordinates  (Read 2376 times)

eedler

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asterisks in definition of internal coordinates
« on: October 12, 2015, 11:04:22 am »
Dear All,

I am performing Potential Energy Scans on a small organic molecule (DFT, BP86, with COSMO), thereby constraining one dihedral to take values between 0 and 360 in steps of 5. This gives 72 different geometries for each dihedral. For some of these geometries I get the following error in GEO_OPT_FAILED, which is reproducible for this special geometry:

Quote
ERROR: Module statpt failed to run properly - please check output job.5 and job.last for the reason

The output in job.5 is:
Quote
i/o-error : input variable is not real
 WARNING : <rdebbs> could not read properly from string
****************
 MODTRACE: no modules on stack

 error reading coefficients of internal coordinates
 statpt ended abnormally
 statpt ended abnormally
program stopped.
statpt step ended abnormally
next step = statpt

The problem can be found in the coord file, in the definition of internal coordinates. Turbomole writes new internal coordinates and is not able to read the asterisks:
Quote
$intdef
# definitions of internal coordinates
   1 f **************** tors   21   18   16   13 val=  89.99999

I tried Turbomole versions 6.6 and 7.0, which both give the same error. Did anyone face such a problem before and can please recommend an approach?
Thank you.

Best,
Eileen


uwe

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Re: asterisks in definition of internal coordinates
« Reply #1 on: October 12, 2015, 12:12:01 pm »
Hello,

how did you set up the scan job? With TmoleX?

I'd recommend to send the files to the Turbomole support (turbomole at cosmologic dot de) since the error seems to depend on the specific geometries.

Regards,

Uwe

eedler

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Re: asterisks in definition of internal coordinates
« Reply #2 on: October 12, 2015, 01:22:25 pm »
Thank you for your reply.
The scan set up was done with TmoleX 3.4.

Following your recommendation I will send you the files via the support.
Best,

Eileen