[CP2K:247] Re: flags for reducing memory consumption for quickstep and quickstep QM/MM

Teodoro Laino teodor... at gmail.com
Mon Sep 10 23:03:11 CEST 2007


Axel,

you may just want to try the keyword:

http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~GLOBAL.html#SAVE_MEM

This usually help in reducing the amount of memory during an MD..

Teo
On 10 Sep 2007, at 22:47, Fawzi Mohamed wrote:

>
> OT, PRECONDITIONER FULL_KINETIC, do not use DIIS (the default, CG).
>
> changing a little the result you can try smoothing
> &XC_GRID
> xc_smooth_rho nn10
> xc_deriv SPLINE2
> &END
> with slightly lower cutoff (the total energies will change
>
> I plan to improve the input memory usage Real Soon Now, which should
> help.
>
> Fawzi
>
>
> >




More information about the CP2K-user mailing list