[Pw_forum] Pw_forum Digest, Vol 86, Issue 9

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P
در سپتامبر ۹, ۲۰۱۴ ۱۴:۳۱، <pw_forum-request at pwscf.org> نوشت:

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> Today's Topics:
>
>    1. Re: QE 5.1: "error in DGETRF" restarting vc-relax calculation
>       (Lorenzo Paulatto)
>    2. Re: QE 5.1: "error in DGETRF" restarting vc-relax calculation
>       (V.Sokolov)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 08 Sep 2014 13:23:25 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] QE 5.1: "error in DGETRF" restarting vc-relax
>         calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <540D91AD.40906 at impmc.upmc.fr>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear V,
> there is indeed a bug, I think I have fixed it in the SVN version. If
> you just want a quick work-around, replace PW/src/input.f90 with the
> file attached and recompile.
>
> I have only done very basic testing on this fix, so please come back to
> us if you find any strange behaviour.
>
> best regards and thank you for reporting
>
>
> On 09/06/2014 08:04 PM, V.Sokolov wrote:
> > Dear Quantum Espresso developers and users,
> >
> > There is a problem with QE 5.1.
> > If I try to restart vc-relax cell and atomic positions optimization,
> > pw.x (QE 5.1) terminates with the following message:
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >        Error in routine invmat (1):
> >        error in DGETRF
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > The same task is restarted without problems in QE 5.0.3.
> >
> > As far as I can understand, the error occurs in
> >          CALL invmat (3, rot, overlap, value)
> > (sym_base.f90, line 240) since all elements of the rot(3,3) array are
> zero.
> >
> >
> > Help please...
> > Thank you in advance.
> >
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
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> ------------------------------
>
> Message: 2
> Date: Mon, 08 Sep 2014 19:20:14 +0400
> From: "V.Sokolov" <vence.s at gmail.com>
> Subject: Re: [Pw_forum] QE 5.1: "error in DGETRF" restarting vc-relax
>         calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <540DC92E.1050908 at gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear Lorenzo,
>
> Both the SVN (rev. 11155) version and the 5.1 one with your input.f90
> file work fine.
> Many thanks for the prompt fix.
>
> --
> Vyacheslav Sokolov
> Fiber Optics Research Center
> Russian Academy of Sciences
>
>
> > Dear V,
> > there is indeed a bug, I think I have fixed it in the SVN version. If
> > you just want a quick work-around, replace PW/src/input.f90 with the
> > file attached and recompile.
> >
> > I have only done very basic testing on this fix, so please come back
> > to us if you find any strange behaviour.
> >
> > best regards and thank you for reporting
> >
> >
> > On 09/06/2014 08:04 PM, V.Sokolov wrote:
> >> Dear Quantum Espresso developers and users,
> >>
> >> There is a problem with QE 5.1.
> >> If I try to restart vc-relax cell and atomic positions optimization,
> >> pw.x (QE 5.1) terminates with the following message:
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>        Error in routine invmat (1):
> >>        error in DGETRF
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>
> >> The same task is restarted without problems in QE 5.0.3.
> >>
> >> As far as I can understand, the error occurs in
> >>          CALL invmat (3, rot, overlap, value)
> >> (sym_base.f90, line 240) since all elements of the rot(3,3) array are
> >> zero.
> >>
> >>
> >> Help please...
> >> Thank you in advance.
> >>
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
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> End of Pw_forum Digest, Vol 86, Issue 9
> ***************************************
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