[molpro-user] CASSCF - insufficient memory available

[Nick Wilson]

Dear Joseph,

You're running in 64 bit so there should be no limit to how much memory
you can specify.

The error message returns the amount of memory which has not been
allocated which would suggest that it has used up the extra memory that
you specified and made another request for 520MW.

Best wishes,
Nick

Joseph Lane wrote:
> I am trying to run a CASSCF calculation with 18 active orbitals and 24  
> active electrons. The job terminates with an insufficient memory error,  
> requiring 517 Mega Words. When I specify more memory than this (600MW 
> or  more, the error still occurs and the amount of memory that it claims 
> to  have is significantly less than specified.
> 
> 
> ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY 
> CHANGE      GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME
> 
>  insufficient memory available - require             516943728  have
>               2879309
>  the request was for real words
> 
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> 
> 
> Is there any sort of hard coding that is preventing me from running 
> this  calculation and if so how might I circumvent this problem
> 
> 
> N.B We are running molpro 2002.6 mpp version on an SGI ALTIX 350, 8 
> CPU,  16GB RAM. SGI Propack 3, Service Pack 4
> 
> 
> 
> Kind regards
>