[Pw_forum] IOTK library

[ferretti at mit.edu]

Hi everyone,

if I rememebr correctly, the workarounds of iotk can be switched on all 
together by using  -D__IOTK_SAFEST
regarding the problem you are describing, you may also want to check if 
special/protected xml charatcer are used in the description strings of your 
pseudo file... this used to be one reason for iotk failing similarly to what 
you have found...

take care
Andrea

> 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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> >
> 
> 
> 
> --
> 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
> 
> 
>

-- 
Andrea Ferretti
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it