[molpro-user] F3EXTSIZE

Leo Holroyd lfh2 at st-andrews.ac.uk
Mon Feb 13 15:14:45 GMT 2012

Gerald and Grant, thanks for your advice.  Applying F3EXTSIZE=200.0 leads
to a different error, occuring just afterwards (sorry, it's rather long):

 File size for 3-external integrals using MO/center triples:   113.307 GB
 Not enough memory for triples, at least  31633288 Words more are needed!
 Trying low memory option

 Minimum memory for triples:             83436406 words

 Used memory for triples:               197895686 words
 caching ratio 3-ext integrals:   0.5%

 AO-basis loaded. Number of functions:                 920

 Fitting-basis DFMP loaded for 0-2-external integrals.

 Number of fitting functions:                     2064
 CPU time for 2-ext exchange integrals          109.71 sec, Elapsed
time=    685.82 sec
 CPU time for 2-ext Coulomb integrals           299.55 sec, Elapsed
time=    435.60 sec
 CPU time for DF-2ext transformation (total)    409.26 sec, Elapsed time=
1121.44 sec
 Local fitting disabled for 3-ext integrals

 Fitting-basis DFMP loaded for 3-external integrals.

 Number of fitting functions:                     2064

 ERROR WRITING        32768 WORDS AT OFFSET 6438528226. TO FILE 5
 ? Error
 ? I/O error
 ? *The problem occurs in writew*

 GLOBAL ERROR fehler on processor   0

Does this mean that the 3-external problem has been solved and the error
occurs at the next step, or is it still due to the 3-ext size limit?

This is a df-LCCSD(T)/aug-cc-pVTZ energy calculation on a stacked uracil

Many thanks,

On 2 February 2012 21:17, Gerald Knizia <knizia at theochem.uni-stuttgart.de>wrote:

> On Thu, 2012-02-02 at 15:40 +0000, Leo Holroyd wrote:
> > How does one use the F3EXTSIZE option to set the maximum file size for
> > 3-external integrals?  This is the error message when the size limit
> > is exceeded:
> >
> > File size for 3-external integrals using MO/center triples:   113.307
> > GB
> You can use either this:
>  cfit,F3EXTSIZE=114.0
>  df-rhf
>  df-lccsd(t)
> or this:
>  df-rhf
>  {df-lccsd(t),F3EXTSIZE=114.0}
> Both should do the trick (I don't know why it is has a maximum on the
> size, though).
> --
> Gerald Knizia
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