[molpro-user] FCI memory leak?
KnowlesPJ at Cardiff.ac.uk
Sun Mar 30 20:13:33 BST 2008
Yes, this was indeed a memory leak in the FCI code; thanks for
pointing it out. It has now been fixed.
On 28 Mar 2008, at 08:45, franc at thch.unipg.it wrote:
> I'm trying to compute parts of a FCI surface. The nuc coordinates are
> varied in a loop, containing the hf+fci commands (see attached). In
> attached output excerpts it appears clearly that the memory FCI thinks
> it has available shrinks from iteration to iteration until it is no
> longer sufficient.
> Note incidentally that also the timing appears not to be reset in each
> Has anybody encountered that? Am I doing something wrong? Is this a
> compiler problem or a bug? (Compiler/environment should be clear from
> Thanks for any hint/help.
> | Francesco Tarantelli, Professor of Theoretical
> Chemistry |
> | Dipartimento di Chimica, Universita' | E-mail:
> franc_thch.unipg.it |
> | Via Elce di Sotto 8 | http://www.thch.unipg.it/~franc
> | 06123 Perugia, Italy | Tel/Fax: +39
> 0755855531/5606 |<bug.out>
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
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