[Q-e-developers] problem with pp

[Andrea Ferretti]

Hi Nicola,

recently I've spotted that QE-4.3.1 (and newer versions) writes 
(and then wants to read) the flag  "NON-PERIODIC_CELL_CORRECTION" (CELL 
section, data-file.xml).
This makes a the code no longer back-compatible...  I've found this 
working 4.3.1 on top of 4.3

I'm not sure this is the only reason of your problem, a possible fix 
follows:

* quick and dirty to avoid re-running the code (it worked in my case, not
   sure how general it is):
   add something like:

     <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
None
     </NON-PERIODIC_CELL_CORRECTION>

   after the <CELL> tag in data-file.xml (beware of the length of the
   string "None" that should start at the beginning of the line)


* in order to restore the backcompatibility:

   - increase the version number of the QEXML fmt (because the fmt have
     been changed)
   - if the fmt is older that the one of 4.3.1, assume "None" is used
     otherwise, scan to get the proper value of the flag...

   (if we agree on this I can put in in)

Andrea




> Hello,
> 		recent versions of pp.x seem to have turned incompatible with 
> previous input format.  The following input:
> &inputpp
>    outdir='./' ,
>    prefix='ge100-p2x1-out',
>    filplot = 'ge100.pot' ,
>    plot_num= 1 ,
> /
> &plot
>    iflag = 3,
>    output_format = 5,
>    fileout = 'ge100.xsf',
> /
>
> was processed fine until version 4.0 of QE (of course assuming that a 
> ./ge100-p2x1-out.save/ folder containing the appropriate files was there). 
> The output log is attached (pp_v4.0.out).
>
> The current version 4.3.2 produces the attached log (pp_v4.3.2.out) and in 
> stopping generates the following stderr message:
> ########################################################################################################################
> # 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
> ########################################################################################################################----------------------------------------
> followed by a MPI_ABORT message.
> Of course, no .pot & .xsf are generated.
>
> Is this a documented problem?
> Maybe related to
> http://qe-forge.org/scm/viewvc.php/trunk/espresso/PW/pw_restart.f90?root=q-e&r1=7831&r2=7830&pathrev=7831 
> ?
>
> For completeness, I note that also the intermediate version 4.3 fails on the 
> same input, with a similar but not quite identical error message:
> ########################################################################################################################
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.spp:233)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.spp:645)
> # CVS Revision: 1.20
> ########################################################################################################################----------------------------------------
>
> Thank you for any help, and happy 2012!
> 						Nick Manini
>

-- 
Andrea Ferretti
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055300;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it