>Dear ADF users:
>
>I'm trying to perform geometry optimization of a transition
>metal complex containing total 114 atoms (15 atoms are symmetry
>independent) with 1264 basis functions.
>
>However, the program dies with the following message:
>
>Block Length= 5
>**** WARNING : very small Blocksize
>Real Worksize too small
>STOP RECEIVED from 524290 , tag= 290
>
>Would you have any suggestions on how efficiently increase the real
>worksize ? I'm working on Linux SunOS5.8 systems with 333 MHz and 256 MB
>RAM, and 750 MHz and 1024 MB RAM.
>
>Thanks,
>
>Irina
> *****************************************
> Irina Novozhilova
> Department of Chemistry
> 733 Natural Sciences & Math Complex
> State University of New York at Buffalo
> Buffalo, New York 14260-3000
> E-mail: chem9988_at_acsu.buffalo.edu
> Tel.: +1 (716) 645-6800 x.2218
> Fax : +1 (716) 645-6948
> *****************************************

Do you use symmetry (e.g. do you specify it specifically on input) ?
What kind of INTEGRATION parameter do you use ?
How many integration points have been made for this run ?
How large is MAXMEMORYUSAGE ?
Especially the last may be relevant, because even though you have 1024MB ram,
you might only use 80MB or so. Note, MAXMEMORYUSAGE can be set on input.
See http://www.scm.com

Marcel.
Received on 2002-02-14 20:03:42