[molpro-user] question about molpro

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Wed May 20 12:01:12 BST 2009

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  

Are you sure that the scratch filesystem pointed to by Molpro's -d  
(and maybe -1, -2,..) options is big enough?


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

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