[molpro-user] 1.5TB disk usage --marshall

Martin Diefenbach diefenbach at chemie.uni-frankfurt.de
Sat Jul 9 20:17:31 BST 2011


if your version of molpro is linked against global arrays, perhaps you are 
running into an eaf-file size limit. You could try recompiling global 
arrays with large file support enabled, i.e., "export LARGE_FILES=yes" 
with ga-4-3-3 and older or "CFLAGS=-DLARGE_FILES" for ga-5-0 and above 
(see also pario/elio/elio.c in the global arrays source dir).

We had molpro calculations run successfully using >10TBytes of scratch 
disk using this setting.

Best wishes
Dr. Martin Diefenbach
Institut für Anorganische und Analytische Chemie der
Johann Wolfgang Goethe-Universität Frankfurt
Max-von-Laue-Straße 7, D-60438 Frankfurt am Main
diefenbach at chemie.uni-frankfurt.de

On Fri, 8 Jul 2011, Michael Marshall wrote:

> Molpro users,
> Is there a hidden cap to the size of disk usage in storing 2e- integrals in
> molpro2009?
> I have a rather large job that writes right at 1.5TB of integrals to disk
> before throwing an I/O error like it has ran out of disk space, but the
> machine I am running on has over 7TB of scratch space.
> Just curious if anyone else has had a similar problem.
> Much Thanks,
> Michael
> --
> Michael S. Marshall
> Center for Computational Molecular Science and Technology
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> Atlanta, GA 30332-0400
> hpsiepsi at gatech.edu
> Phone: (404) 647-4624
> Office: MS&E 4201

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