[molpro-user] F3EXTSIZE

[Leo Holroyd]

Dear Grant,

There is enough space. The filesystem is Lustre with more than 10 TB free.
If it's not another MOLPRO limit, there is either a maximum filesize in
Lustre, or in the GA (it seems to be a GA shared file where it happens).

Best wishes,
Leo

On 13 February 2012 16:44, Grant Hill <Grant.Hill at glasgow.ac.uk> wrote:

> 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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> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
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