[molpro-user] memory problems in UCCSD-F12

[Nino Runeberg]

Dear molpro-users,

one of our customers is having problems with memory allocation
in his uccsd(t)-f12 calculation using molpro.2010.1 pl20 built
with the tcgmsg-mpi/openib version of ga-5-0-2.
If we allocate 200 MW per process (memory,200,M)
the job is terminated immediately after entering the
UCCSD-F12 part with the message:

CCSD(T)     terms to be evaluated (factor= 1.000)
 Number of core orbitals:          10 (  10 )
 Number of closed-shell orbitals:  38 (  38 )
 Number of active  orbitals:        1 (   1 )
 Number of external orbitals:     395 ( 395 )
 insufficient memory available - require                 237314025  have
                199629925
 the request was for real words
 GLOBAL ERROR fehler on processor   0

The error correctly reports the request of 200 MW and suggests that an
increase to 300 MW should be sufficient. However, with "memory,300,M"
an otherwise identical job is terminated at the same point with the
message:

Number of external orbitals:     395 ( 395 )
 insufficient memory available - require                 237314025  have
                 62315900
 the request was for real words

In this job the memory requirement remains identical but, for some reason,
the requested 300 MW is now seen as only 63 MW. Any ideas?

I have attached both an input example and the CONFIG for this build.
Best regards,
                        -Nino

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Nino Runeberg, PhD, Application Scientist, Science Support/Chemistry,CSC
P.O. Box 405 02101 Espoo, Finland   tel +358 94572733, fax +358 94572302
mobile +358 50 381 9721, e-mail: runeberg at csc.fi
CSC - IT Center for Science, www.csc.fi/chem/
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