[molpro-user] question about molpro

[Jose Antonio Gamez Martinez]

Thanks, Peter for your reply.

Yeah, it was just a problem of bad definition of the scratch. Now things work 
better. 

Cheers,

Jose

On Wed 20 May 2009 13:01:12 you wrote:
> There is no 8Gb limit. On some old linux systems where file addressing
> is limited to 2Gb offsets, that's all you'll get. If Molpro is built
> with 32-bit integers, it is likely that you will get failures beyond
> 16Gb.
>
> Are you sure that the scratch filesystem pointed to by Molpro's -d
> (and maybe -1, -2,..) options is big enough?
>
> Peter
>
> On 19 May 2009, at 21:15, Jose Antonio Gamez Martinez wrote:
> > Hi!
> >
> > I'm a MOLPRO user and I'm having problems with CCSD(T) calculations.
> > Calculations always crashes, complaining about lack of disk space.
> > However,
> > the disk I use have more than 500 GB!! In my cluster I've never
> > produced
> > integrals larger thatn 7GB. In a friend's cluster I've seen that
> > some of the
> > other calculations need around 9GB, so I was thinking  that maybe 8
> > (4x2)
> > could be a threshold my systems thinks that it can't go beyond. I
> > know that
> > in other packages there're limitations about the maximum number of
> > integral
> > files and the maximum size of them. Does the same apply in MOLPRO?
> > Is there a
> > way to change it?
> >
> > Thank you so much for you help
> >
> > Regards,
> > --
> > José Antonio Gámez Martinez
> >
> > Departamento de Química, C-IX
> > Universidad Autónoma de Madrid
> > Cantoblanco. 28049 Madrid. Spain
> > Tlf: 34-91-497 38 56
> > FAX: 34-91-497 52 38
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Telephone: +44 29208 79182 Fax: +44 2920874030 Email
> KnowlesPJ at Cardiff.ac.uk WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html



-- 
José Antonio Gámez Martinez

Departamento de Química, C-IX
Universidad Autónoma de Madrid
Cantoblanco. 28049 Madrid. Spain
Tlf: 34-91-497 38 56
FAX: 34-91-497 52 38