[molpro-user] MP2 CALCULATION

Kirk Peterson kipeters at wsu.edu
Sun Nov 14 17:29:22 GMT 2010

How much memory did you specify on your memory directive?  It doesn't look to me that  you could have given it anything close to the maximum of your system.



On Nov 13, 2010, at 10:29 AM, Pradeep Kumar wrote:

> Dear Friends,
> I am trying to do single point MP2 calculation at aug-cc-pvtz basis set,with approximately 220 electron,which means approximately 1900 basis funtion.My sytem has 16 GB RAM and 800gb hard disk with 8 processors.I was trying to do this calculation by using "gdirect" keyword in input file.But in the output file after performing scf calculation succesfully,programme is showing following error.
> Disk space for sorting:                    508.30 GB
>  Total memory available for dtraf:           68.90 MW
>  Minimum memory for paging:                 502.46 MW
>  Not enough memory for paging. Paging diabled
>  ? Error
>  ? Switching disabled (buggy!)
>  ? The problem occurs in DoDTf_dmp2
>  GA ERROR fehler on processor   0
> May sombody suggest me how to get rid of this error or what is the best way to do this calculation with the machine,i have and parrellel molpro.I am using molpro 2006 version.Please help me regarding this.
> With regards
> Pradeep Kumar
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