[molpro-user] DFT using MolPro2006.2

[Grant Hill]

Hi,

How large is your system/basis set? The calculation seems to be asking  
for ~5 exawords (around 40 exabytes) of RAM!

I assume your version of Molpro runs correctly for other systems? Does  
it pass the testjobs?


Grant


On 2 Mar 2009, at 21:19, Hongli Tao wrote:

> Dear All,
>
> I got this error when I tried to do a dft calculation.
>
>  Density functional group B=B88
>  Functional: B88(Automatically generated
> B88)                                  Gradient terms: *
>  Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy
> (1988))   Gradient terms: 1
>  Use grid at  1800.2
>
>  Functional: B88                       Factor:  1.0000
>  Functional: LYP                       Factor:  1.0000
>
>  Generated new metagrid on record  1800.2 with target accuracy
> 1.0D-06 and 41124 points in CPU time    0.5
>  Computed new grid on record 1800.1 in CPU time    0.7
>  insufficient memory available - require       4960947951424378624
> have
>                  99997082
>  the request was for real words
>
>  ERROR EXIT
>  CURRENT STACK:      MAIN
>
> Thank you in advance if you can provide any suggestions!
>
>
> Hongli
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