[Pw_forum] problems with pp.x for parallel processing
Natalia Pavlenko
natalia at npavlenko.com
Thu Oct 20 15:48:41 CEST 2011
Dear Paolo,
thank you for your help with pp.x, after removing the lines in postproc.f90 mentioned in your last message, I have recomplied it and now it works well without k-parallelization and with wf_collect=.true. in the scf-input.
Best regards, N.Pavlenko
-----------------------------------
Dr. Natalia Pavlenko
Institute for Condensed Matter Physics,
Lviv, Ukraine
Tel.: +38-0322-707401
Fax: +38-0322-761158
--- On Mon, 10/10/11, Paolo Giannozzi <giannozz at democritos.it> wrote:
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] problems with pp.x for parallel processing
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Monday, October 10, 2011, 12:34 AM
> On Sat, 2011-10-08 at 22:54 -0700,
> Natalia Pavlenko wrote:
>
> > I know that pp.x works well without k-parallelization
>
> I had understood the opposite from one of your previous
> messages
>
> > but for this I need to recalculate nscf with
> wf_collect
> > which takes pretty much time and more memory sources.
>
> if you run the nscf calcul;ation with npool*nproc_pool
> processors,
> you may actually run the postprocessing on nproc_pool
> processors
> with npool=1. You have to remove the following lines from
> postproc.f90:
> IF (nproc /= nproc_file .and. .not. twfcollect .and.
> needwf) &
> CALL errore('postproc',&
> 'pw.x run with a different number
> of processors. Use
> wf_collect=.true.',1)
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine,
> Italy
>
>
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