[molpro-user] error in running molpro job-reg
MayAJ1 at cardiff.ac.uk
Thu Sep 20 09:52:12 BST 2012
There is a 30 minute execution time limit when running with the trial
versions. Of course, this limit does not exist when using the non-trial
On 19/09/12 11:23, Sandhiya Lakshmanan wrote:
> Dear Sir,
> We wish to use molpro package for doing some ab initio
> calculations. Initially, we installed the trial version of molpro.
> We tried to do optimization using caspt2 method. The job is running for
> about half an hour and after that it terminates with the error,
> *GLOBAL ERROR fehler on processor 2 *
> * ? Error*
> * ? Time limit exceeded!*
> * ? The problem occurs in check_timelimit*
> Some simple calculations that takes only a small time to run is running
> successfully within half an hour.
> Is there any time limit to be mentioned while running the job?
> We would be appreciated if we let know the solution for this problem. I
> have herewith attached the input and output files for your kind reference.
> Thanking you,
> Yours sincerely,
> Research Scholar,
> C/O Dr. K. Senthilkumar,
> Department of Physics,
> Bharathiar University,
> Molpro-user mailing list
> Molpro-user at molpro.net
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