[molpro-user] Memory usage in Molpro

[Kelvin Lee]

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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