[Q-e-developers] Problems with IO

[Paolo Giannozzi]

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