[molpro-user] Restarting Geometry Optimizations

Dr Seth OLSEN s.olsen1 at uq.edu.au
Wed Nov 24 08:00:11 GMT 2004

Dear Molpro-Users,

 Is there a way to write a molpro input deck so that  a job will restart from the last geometry point in an optimization if the job is restarted, without creating a whole new input deck with a new geometry?  Can MolPro be told to override the GEOMETRY specification if geometry information exists on a WFN file?  Alternatively, can a put command be issued within an 'optg' job such that the geometry info is put into a file that can be then read in using a GEOMETRY=file command contained within an if construct that determines if newer geometries exist?  If so, what variable should be used to trigger the 'if' condition?  Would ITERATIONS be the most appropriate?

For context on this question, I am running MolPro jobs on a shared cluster, and have been advised by the cluster admin. team that restricting the walltime of the batch-submitted jobs will save me (and them) time and effort.  Thus, I am looking to automate the restarting of molpro geometry optimizations via a self-resubmitting shell script, such that I do not have to manually resubmit the jobs to the queue.  


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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