[molpro-user] disk and memory requirements for MP2

[Hans-Joachim Werner]

This certainly means disk full. Make sure that
the environment variable TMPDIR points to the correct
scratch directory (or that the appropriate directory
is specified using the -d option, see section 2.1 of manual).

If you don't have enough disk, try df-hf;df-mp2

Best regards
Joachim Werner

--  
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de




Am 06.10.2008 um 16:47 schrieb ERSIN YURTSEVER:

> Dear Molpro users
>
> I am running a molpro MP2 calculation of antracene dimer with aug-
> ccpvdz basis.
>
> run stops with
>
> Error writing 32768 words at offset 7482507264. to file21  
> implementation=eaf file handle=1 ierr=-1000
>
> ?error
> ?I/O error
> ? the problem occurs in writew
>
>
> I seem to be running out of disk space.
>
> 1) Did I understand the problem correctly?
>
> 2) is there a way to figure out the necessary disk space (and/or the
> memory) before doing MP2?
>
> 3) Is it possible to do a calculation restricted to a certain amount
> of disk?
>
>
> I appreciate any help
>
> thanks
>
>
>
> Prof.Dr.Ersin Yurtsever
> Dean
> College of Sciences
>
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