[Q-e-developers] Problems with IO

[Thorsten Kurth]

Thanks for all the feedback.

I will have a closer look at what is going wrong with gipaw, maybe I did not pull the latest updates to master from the source. I am using the official github mirror but I am not sure if it is 100% in sync with the svn or if it lags behind. In any case, I will have a look tomorrow as today our machine is in maintenance. So please stay tuned till I can give you updates.

Best Regards
Thorsten

On 16. Mai 2017, 08:24 -0700, Paolo Giannozzi <p.giannozzi at gmail.com>, wrote:
> Hi Thorsten
>
> thank you for the info. Please report specific cases of failure with
> details. We are in the middle of some extensive changes to I/O and
> there might be corner (or not-so-corner) cases that don't work as
> hoped.
>
> Paolo
>
> On Mon, May 15, 2017 at 7:27 PM, Pietro Delugas <pdelugas at sissa.it> wrote:
> > Hello Thorsten
> >
> > Thanks for signaling us these issues. We will try to fix them soon.
> >
> > If the version you have deployed is the tagged 6.1 version the new format
> > is activated only if you set the "--enable-xml=yes" option while running
> > the configure script (the default value for this option in 6.1 is no).
> > This option in 6.1 version defines the preprocessor flag -D__XSD inside
> > the make.inc file. When this flag is not defined the program is compiled
> > using the old XML format and discards all code related to new XML output. If
> > you are using 6.1 check that the -D__XSD option is not there, and you
> > will be using the old xml format.
> >
> > The situation has been reversed in SVN revisions following the 6.1 release;
> > the default value for the --enable-xml option has been set to "yes" and
> > you must specify it as "no" for reverting to the old XML format.
> >
> > In the development version you can check inside the make.inc file that the
> > -D__OLDXML preprocessor flag is appended to the DFLAGS. If it is, you are
> > using old xml format. In case it is not it is sufficient to append it and
> > recompile from scratch.
> >
> > thanks again, greetings Pietro
> >
> >
> > On 15/05/2017 18:01, Stefano Baroni wrote:
> >
> > Thank you for your note, Kurth. Please, note that the appropriate address to
> > report this kind of problems is q-e-developers at qe-forge.org, to I which I am
> > forwarding this email. I am forwarding to Pietro Delugas as well, who may
> > give you direct advice on the reported issue. best regards - Stefano B
> >
> > On 15 May 2017, at 17:42, Thorsten Kurth <tkurth at lbl.gov> wrote:
> >
> > Dear developers, QE maintainers,
> >
> > we deployed QE 6.1 on Cori at NERSC and get a lot of error reports which are
> > IO related. Most of them might be attributed to migrating to a new file
> > form. The main errors include:
> >
> > 1) files written by pw.x cannot be read by pw2bgw.x, it complains about a
> > missing XML.
> >
> > 2) files written by pw.x cannot be processed by gipaw either.
> >
> > Do I need to specify a certain flag to switch to the old formats as long as
> > the new one is not fully implemented? Or are these two cases supposed to
> > work?
> >
> > Best Regards
> > Thorsten Kurth
> >
> >
> >
> >
> > —
> > Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni
> > (skype)
> >
> > There are two ways of doing a theoretical calculation: you should have
> > either a clear physical model in mind, or a rigorous mathematical basis. You
> > have neither. [E. Fermi to F.J. Dyson, as humbly reported by the latter]
> >
> >
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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