[molpro-user] "embarrassingly parallel" ccsd geometry optimization

[Jan Steckel]

Molpro-Users

This question concerns an  "embarrassingly parallel" ccsd geometry 
optimization (job.tar attached).

serial job:  first ccsd 8 hours and 8 hours each for ccsd evaluations in 
OPTG
8 core job:  first ccsd 11 hours and 8 hours each for ccsd evaluations 
in OPTG
16 core job:  first ccsd 53 hours and 8 hours each for ccsd evaluations 
in OPTG

No matter whether the job is run on 1, 8 or 16 cores, sooner or later 
there is a read or a write error. (write error in iow_directr_write)

1)  Does anyone have suggestions on how to avoid the disk read/write 
errors?
2)  Is it possible for molpro to run the first ccsd evaluation in serial 
and then switch to parallel?

The version is Molpro 2010 mppx.

Thanks in advance for any suggestions.
-Jan
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