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> Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > 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 > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: input.f90 > Type: text/x-fortran > Size: 50151 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140908/2874e998/attachment-0001.bin > > ------------------------------ > > 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 > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 86, Issue 9 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... 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