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

[toot]

Architecture: x86-64

Just compared virtual memory size, resident set size and used swap
("top") in each of the runs

rachel

On 11 Sep., 12:21, Teodoro Laino <teodor... at gmail.com> wrote:
> Just curiosity..
> How did you check the memory in parallel runs? on which architecture?
>
> teo
>
> On 11 Sep 2007, at 11:48, toot wrote:
>
>
>
> > 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.