[molpro-user] Time limits for molpro?

Dr Seth OLSEN s.olsen1 at uq.edu.au
Mon Jan 17 06:32:37 GMT 2005

Hi Molpro-Users,

I'm running molpro jobs over a cluster whose load is managed by a queuing system.  In this context, it is useful to run molpro such that the permanent files are kept on the node file system, and copied to file systems on the front end after the job has completed.  However, I have often run into problems for jobs that take a very long time to run for two reasons:
1. I mis-estimate the time required and do not tell the queue to give the job sufficient walltime
2. I give sufficient walltime but the job runs long enough that the cumulative chances of a cluster problem leading to shutdown become high

Due to this, I am interested in dividing up restartable jobs into manageable chunks of time and saving the permanent files.  I notice that some quantum chemistry codes (GAMESS, for example), include the ability to tell the program to shut down nicely in a restartable way after a given walltime interval has passed.  Is there any such capacity in MolPro?  Does molpro possess any other, similar, periodic checkpointing capacity?


Seth Olsen

Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 


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