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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >