[Pw_forum] question on parallelism on bands

[Pascal BOULET]

Thank you Paolo for your quick answer.

Pascal

> ----------------------------------------
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Sent: Mon May 26 13:28:21 CEST 2014
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: Re: [Pw_forum] question on parallelism on bands
> 
> 
> On Mon, 2014-05-26 at 12:00 +0200, pascal boulet wrote:
> 
> > I have to run calculations on a rather big system: 35.9x35.9x71.8 bohr, 
> > 384 atoms, 1280 bands and few k-points (at most 6). I would like to 
> > parallelize the calculations on the bands 
> 
> unless you are using hybrid functionals, there isn't a real advantage 
> in "band" parallelization for pw.x. 
> 
> > but I am not familiar with this. I have up to 50x12=600 procs at disposal. 
> > I envisage to use 144 procs and the following options for pw.x:
> > -bands 12 -ntg 12 -ndiag 64
> 
> > Would you say these are more or less adequate parameters ?
> 
> I would say no: too few processors for plane wave parallelization.
> 
> Paolo
> 
> > Thank you for your help,
> > Pascal
> > 
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> 
> -- 
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222 
> 
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>-----------------
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50