[molpro-user] Memory usage in Molpro

[Manhui Wang]

Please refer to
http://www.molpro.net/pipermail/molpro-user/2010-April/003723.html

Best wishes,
Manhui

On 21/03/13 22:50, Kelvin Lee wrote:
> Dear Molpro mailing list,
>
>
> I'm having some trouble understanding how memory is allocated and used 
> in Molpro: I work on a PBS queuing system which requires me to specify 
> the maximum allowed virtual memory. Molpro also allows me to specify 
> memory using the memory, 16, m route. If I were to run Molpro 
> interactively, I can also specify a quantity of memory using the -m 
> argument.
>
> I am currently trying to run MRCI calculations, and I'm being told 
> that I am specifying insufficient memory. I've tried fiddling with 
> each of the variables I've mentioned, but that doesn't seem to get me 
> anywhere. Can anyone please shed some light onto this?
>
> For reference:
>
>  Employing full contracted CI algorithm. (File: icmrcirefac.itfca)
>  Time for creating CI tensors:                   0.05 sec
>
>  Time for preparing CSF-CSF contractions:        0.00 sec
>  Time for reduced density matrices (1,2):      398.69 sec
>  insufficient memory available - require               32617728 have
>                8548779
>  the request was for real words
>
>
> I'll greatly appreciate any sort of feedback.
>
> Thanks,
> -- 
> KIN LONG KELVIN LEE | PhD Student
> School of Chemistry | Faculty of Science
> THE UNIVERSITY OF SYDNEY
> Rm 317, Building F11 | The University of Sydney | NSW | AUSTRALIA |2006
> T+61 2  9351  4424
> Ek.lee at chem.usyd.edu.au  |
>
>
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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK

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