[QE-developers] PP.x cannot read input files

[Lorenzo Gontrani]

The same thing..I am copying this message to the cluster's administrators,
to see if someone else ran into the same problem.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_io_h (1):
     filename missing
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Kind regards
Lorenzo

Il giorno ven 4 apr 2025 alle ore 19:37 Paolo Giannozzi <
paolo.giannozzi at uniud.it> ha scritto:

> Try
>    mpirun -np 1 /home/dapps/QE-6.7_T4/bin/pp.x < ppstm.in
> and see what happens
>
> Paolo
>
> On 04/04/2025 17:18, Lorenzo Gontrani wrote:
> >
> > Non ricevi spesso messaggi di posta elettronica da
> > lorenzo.gontrani at uniroma2.it. Scopri perché è importante <https://
> > aka.ms/LearnAboutSenderIdentification>
> >
> >
> > Dear QE developers, I am currently facing a problem with the execution
> > of pp.x. I have tried several versions (6.4, 6.6, 6.7), both MPI and
> > GPU, from the command line or within scripts
> > My goal is to use pp.x to generate STM images, but I am struggling to
> > make the code start.
> > The input (ppstm.in <
> https://urldefense.com/v3/__http://ppstm.in__;!!O5Bi4QcV!CKnmpcJ7yemrtijiJ0NFFD-SkBKztMtZ4yk7a8Wmsxy__CSwGZKt9OgynBjUY_NvwBmcZXgaXuj0RRWu3ieREv7AFAT6-5VIqfkDtg$
> >) seems quite standard:
> >
> > &inputpp
> >     prefix="SiAMT_222"
> >     sample_bias=-0.184
> >     filplot="STM.dat"
> >     outdir="./SiAMT/"
> > /
> > &plot
> >     iflag=3,
> >     output_format=5
> >     fileout="stm_bias-2_5V.xsf"
> > /
> >
> > If I issue the command
> > mpirun -np 1 /home/dapps/QE-6.7_T4/bin/pp.x -input ppstm.in <http://
> > ppstm.in> > ppstm.out
> >
> > the program crashes and I get the following:
> > ...
> >       Parallel version (MPI), running on     1 processors
> >
> >       MPI processes distributed on     1 nodes
> >
> >   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%
> >       Error in routine read_io_h (1):
> >       filename missing
> >   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%
> >
> >       stopping ...
> >
> > But the file and the dir SiAMT are readable and writable. What am I
> missing?
> >
> > Thanks for any help you can give me
> > Kind regards
> > Lorenzo Gontrani
> > --
> > ==========================================
> >   Prof. Lorenzo Gontrani (Ph. D.)
> >   Dipartimento di Scienze e Tecnologie Chimiche
> > Dipartimento di Eccellenza 2023-2027 MUR
> >   Università di Roma "Tor Vergata"
> >   ResearcherID: L-6061-2014
> >   Orcid: 0000-0001-8212-7029
> >   Scopus ID: 6506613970
> > Office +39 06 72595738
> >   Email lorenzo DOT gontrani AT uniroma2 DOT it
> > i=========================================
> >   Rispetta l'ambiente: se non è necessario, non stampare
> >   questa e-mail
> >   Protect the environment: do not print this e-mail, unless
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> >
> >
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>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>

-- 
==========================================
 Prof. Lorenzo Gontrani (Ph. D.)
 Dipartimento di Scienze e Tecnologie Chimiche
 Dipartimento di Eccellenza 2023-2027 MUR
 Università di Roma "Tor Vergata"
 ResearcherID: L-6061-2014
 Orcid: 0000-0001-8212-7029
 Scopus ID: 6506613970
 Office +39 06 72595738
 Email lorenzo DOT gontrani AT uniroma2 DOT it
i=========================================
 Rispetta l'ambiente: se non è necessario, non stampare
 questa e-mail
 Protect the environment: do not print this e-mail, unless
 necessary
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