[Pw_forum] IOTK library

[Filippo Spiga]

It might be worth to try to compile with some special flags for IOTK. I am not expert of that library at all but, for example on CRAY machines, it does not work if you do not manually add the macro "-D__IOTK_WORKAROUND1" to DFLAGS in the make.sys

Now, fortunately (or not, it depends how you look at the situation), there are 9 different "workaround", so -D__IOTK_WORKAROUND{1…9}. A lot of combinations… Looking at the code and looking at the IOTK configure, the first 6 macros are "documented" but there is not clear explanation (not clear for me) about the other 3.

Try come combinations… you might be lucky.

Regards,
Filippo



On Sep 20, 2012, at 11:57 PM, Ruibin Liu <rainbee1988 at gmail.com> wrote:

> It seems not easy to fix in that way. 
> I am following the examples here http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pwscf_ex.pdf
> and I get in trouble in the second step of nscf calculation. Here is the detailed error information:
> # WARNING: there are pending errors
> # PENDING ERROR (ierr=1)
> # ERROR IN: iotk_tag_parse (iotk_misc.f90:999)
> # CVS Revision: 1.39 
> # Wrong syntax in tag
> tag=1984) Info: automatically converted from PWSCF format     F        The Pseudo was generated with a Non-Relativistic 
> # ERROR IN: iotk_scan (iotk_scan.f90:829)
> # CVS Revision: 1.23 
> # direction
> control=2
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23 
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20 
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=2)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23 
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20 
> 
> What happened?
> 
> Thanks,
> Ruibin
> 
> On Fri, Sep 7, 2012 at 2:53 PM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:
> On Fri, Sep 7, 2012 at 8:50 PM, Ruibin Liu <rainbee1988 at gmail.com> wrote:
> > I checked that file and found that it's already Q_REAL_SPACE, but I
> > encountered similar problems like
> > ########################################################################################################################
> > # FROM IOTK LIBRARY, VERSION 1.2.0
> > # UNRECOVERABLE ERROR (ierr=1)
> > # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> > # CVS Revision: 1.23
> > # foundl
> > # ERROR IN: iotk_close_read (iotk_files.f90:746)
> > # CVS Revision: 1.20
> > ########################################################################################################################
> > How to fix it?
> 
> i think the consensus is that you have to use
> a better compiler. one that works correctly and
> is not broken like older versions of gfortran.
> 
> axel.
> 
> 
> >
> > --
> > Liu, Ruibin
> > Department of Chemistry
> > Duke University
> > Durham, NC, 27708
> >
> >
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> 
> 
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
> _______________________________________________
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> 
> 
> 
> -- 
> Liu, Ruibin
> Department of Chemistry
> Duke University
> Durham, NC, 27708
> 
> 
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--
Mr. Filippo SPIGA, M.Sc., Ph.D. Candidate 
CADMOS - Chair of Numerical Algorithms and HPC (ANCHP)
École Polytechnique Fédérale de Lausanne (EPFL)
http://anchp.epfl.ch ~ http://filippospiga.me ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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