[CP2K:3514] Problem with Box Size

[Urban Borštnik]

Hi,
You will have to run in parallel on more nodes.

Cheers,
Urban.

On Fri, 2011-09-30 at 11:04 -0700, Isaak Daniels wrote:
> I have found that if my box is "too large" (40x40x40 Angstroms),
> memory runs out for DFT. I can't make my box smaller, because I want
> to examine large molecules.
> 
> Here is my input
> 
> Thank you
> 
> 
> &GLOBAL
>   PROJECT C
>   PRINT_LEVEL LOW
> &END GLOBAL
> 
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     &MGRID
>       CUTOFF 240
>       NGRIDS 1
>       REL_CUTOFF 30
>     &END MGRID
>     &PRINT
>       &MO
>         EIGENVALUES
>         OCCUPATION_NUMBERS
>       &END MO
>     &END PRINT
>     &QS
>       EPS_GVG 1.0E-8
>       EPS_RHO 1.0E-10
>     &END QS
>     &SCF
>       ADDED_MOS 4
>       EPS_SCF 1.0E-5
>       MAX_SCF 30
>       SCF_GUESS ATOMIC
>       &SMEAR ON
>         METHOD energy_window
>         WINDOW_SIZE 0.02
>       &END SMEAR
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL Pade
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 40.0 40.0 40.0
>     &END CELL
>     &COORD
>    C   0 0 0
>    C   1 1 1
>    C 2 2 2
>    &END COORD
>     &KIND C
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q4
>     &END KIND
>   &END SUBSYS
>   &PRINT
>     &GRID_INFORMATION ON
>     &END
>   &END
> &END FORCE_EVAL
>