[molpro-user] Insufficient Memory

[Andy May]

Samir,

I see no problem when I attempt to run that input, except that angstrom 
should be outside the geometry block using a modern version of Molpro.

Please can you let me know the details of the build, i.e. version, 
patchlevel etc.? If it's a binary version the filename of the binary, or 
if it's a source version please send the CONFIG file. Can you also send 
whatever output was actually produced.

Best wishes,

Andy

On 21/03/14 14:41, Samir Tohme wrote:
> Dear Dr. Andy,
>
> The input statement is:
>
> ***,Input file generated by gabedit;
> Memory,400000000;
> Gprint,basis;
> Gprint,orbital;
>
> geomtyp=xyz
> geometry={ANGSTROM;
> 2 ! Number of atoms
> GeomXYZ
> Ba, 0.0, 0.0, 0.0
> F, 0.0, 0.0, 4.0
> }
>
> basis={
> etc
> .
> .
> .
>
>
> Regards,
> Samir
>
>
> On Fri, Mar 21, 2014 at 4:35 PM, Andy May <MayAJ1 at cardiff.ac.uk
> <mailto:MayAJ1 at cardiff.ac.uk>> wrote:
>
>     Samir,
>
>     Please can you let me know how you are specifying the memory? If
>     it's the command line please send the exact command line used to
>     launch, or if it's via the input file please send the input file.
>
>     Best wishes,
>
>     Andy
>
>
>     On 18/03/14 17:06, Samir Tohme wrote:
>
>         Dear Molpro Developers and Users,
>
>         I am running CASSCF/MRCI program at several points, and I am
>         receiving
>         the following error:
>         Number of internal configurations:               124180
>         Number of singly external configurations:       2194928
>         Number of doubly external configurations:        409093
>         Total number of contracted configurations:      2728201
>         Total number of uncontracted configurations:   18561212
>         insufficient memory available - require    162675800  have
>           112581103
>         the request was for real words
>
>         However, I am trying to increase the memory in the memory card to
>         400000000; but molpro is not able to read this input, knowing
>         that the
>         pc RAM specifications are equal to 8GB.
>
>         Any help is appreciated.
>
>         Best Wishes,
>         Samir
>
>
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