[molpro-user] F3EXTSIZE

[Grant Hill]

Dear Leo,

This looks like you might be running out of disk space, would that make sense?


Grant


On 13 Feb 2012, at 15:14, Leo Holroyd wrote:

> 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  IMPLEMENTATION=sf   FILE HANDLE= -2997  IERR= -1999
>  ? 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 dimer.
> 
> Many thanks,
> Leo
> 
> 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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