flags for reducing memory consumption for quickstep and quickstep QM/MM

tkuehne tku... at gmail.com
Tue Sep 11 09:27:15 UTC 2007

Hi Axel

Have you already tried RS_GRID DISTRIBUTED?
As far as I remember it once reproduces exactly the same numbers, at
least using GPW.

Best regards,

On Sep 10, 7:32 pm, Axel <akoh... at gmail.com> wrote:
> hi all,
> are there any recommendations on how to reduce the memory consumption
> of
> cp2k calculations, particularly using QS/GPW and QM/MM with QS/GPW
> while maintaining a given level of accuracy?
> i'm currently having a couple of inputs that would _almost_ fit into a
> machine with
> multi-core processors using all cores. right now i have to run using
> half the cores
> and thus waste a lot of cpu time allocation...
> cheers,
>    axel.

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