[CP2K:201] doing properties calculations in parallel...

Juerg Hutter hut... at pci.uzh.ch
Sat Jul 21 12:52:58 UTC 2007

> hi all,
> this was mentioned in a reply to some thread before, but i thought it
> might be better to discuss this independently:
> i was wondering, whether there would be a way to have some
> of the more time-consuming analysis, that is run during a quickstep
> MD, being done on a separate set of nodes. e.g. with the 'beloved'
> calculation of wannier centers. since that type of calculation is
> rather
> independent, one could just transfer the wavefunction, coordinates
> etc.
> and then have a seperate communicator compute the centers, why the
> regular MD can just go on.

Although in principle a good idea, we have the problem that this
is rather difficult to implement. I think for this specific
case we should try to get better parallelisation for the individual
parts of the calculation.


> perhaps, there are other potential targets for that approach as
> well...
> cheers,
>   axel.
> >

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