[molpro-user] Restarting molpro CCSD(T) calculation

rossi at york.cuny.edu rossi at york.cuny.edu
Sun Feb 24 16:50:08 GMT 2008

Dear Min:

> I'm trying to calculates ccsd(t) calculation for somewhat large 
> system in AIX machines.
> Because of walltime limit for machines, my job could not be finished 
> normally.
> I really want to know how to restart CCSD(T) calcultion.
> My input file has only following commands:
> ...
> geometry={...}
> basis=...
> hf
> ccsd(t)
> ---
> Because MP2 correlation energy calculation is normally ended, I want 
> to know how to restart right before triples calcultion.

If you are using LoadLeveler to submit the Molpro job, it is possible to
submit multiple job steps (each equal to the allowed walltime limit) within
the same submission.

Thus, if you submit one job with 10 steps, then you will receive the
walltime limit for each step with an aggregate amount of time equal to 10 x
walltime limit.

And each step can have a dependency on the previous step:  if the previous
step succeeds, it will continue to the next step.

So maybe you can split the job into multiple steps which are all executed
with one submission to LoadLeveler.



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