[Q-e-developers] problem with pp
Andrea Ferretti
andrea.ferretti at nano.cnr.it
Wed Jan 11 11:21:10 CET 2012
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
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