[Pw_forum] problems with pp.x for parallel processing

[Natalia Pavlenko]

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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