[molpro-user] "embarrassingly parallel" ccsd geometry optimization
steckelj at pitt.edu
Tue Dec 27 18:55:04 GMT 2011
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
8 core job: first ccsd 11 hours and 8 hours each for ccsd evaluations
16 core job: first ccsd 53 hours and 8 hours each for ccsd evaluations
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
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.
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