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

Teodoro Laino teodor... at gmail.com
Mon Sep 10 21:03:11 UTC 2007


you may just want to try the keyword:


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

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_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
> >

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