[gpaw-users] parallelization on clusters without Infiniband

[Ask Hjorth Larsen]

Dear Michal,

Am Di., 30. Juni 2020 um 14:12 Uhr schrieb Jens Jørgen Mortensen via
gpaw-users <gpaw-users at listserv.fysik.dtu.dk>:
>
> On 6/22/20 12:02 PM, Michal Krompiec via gpaw-users wrote:
> > Hello,
> > How do I specify parallelization options to minimize inter-node
> > communication on systems without Infiniband? For example, for a
> > calculation with 2 k-points on 2 nodes, should parallel={'kpt'=2,
> > 'order'='kdb', 'sl_auto':True } do the trick?

Yes exactly.

(One thing to be aware of is that I am not sure how well tested the
'order' keyword is.  There *could* be trouble with some orders.)

I recommend also setting augment_grids=True.

Best regards
Ask

>
> Yes.
>
> Jens Jørgen
>
> > Thanks,
> > Michal Krompiec
> >
> >
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>
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