[molpro-user] memory problems in UCCSD-F12

[Kirk Peterson]

Note that Molpro internally makes memory requests against its main working array as it allocates its arrays for a given program step.  So what you see in the output below is
what it needed for a particular array and what it had left at that particular point in the calculation.  So in the 2nd case when you gave the program 300 mw,  it probably got further along in the calculation but still didn't have enough to allocate all the arrays it evidently needs for the uccsd-f12 calculation.  Unfortunately all you can do is keep increasing the amount on the memory directive.  Looks like you need at least 500 mw total.

regards,

Kirk

On Apr 12, 2011, at 9:58 AM, Nino Runeberg wrote:

> 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
> 
> ---
> ---------------------------------------------------------------------------------------------
> 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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