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

toot rachel... at rub.de
Tue Sep 11 11:48:43 CEST 2007


Toot toot everybody,

i tried RS_GRID DISTRIBUTED for all the grids i've got and doesn't
make a blind bit of difference (to either memory or energies)!

cheers

Rachel

On Sep 11, 11:27 am, tkuehne <tku... at gmail.com> wrote:
> 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,
> Thomas
>
> 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.




More information about the CP2K-user mailing list