[QE-developers] PP.x cannot read input files
Paolo Giannozzi
paolo.giannozzi at uniud.it
Fri Apr 25 13:25:12 CEST 2025
What makes the difference between "working" and "not working" is that in
the latter you did not specify a value for plot_num. As a consequence
the first step (&inputpp ... /) is skipped and the second step (&plot
... /) needs a previously saved file.
I made a few changes to the documentation in the hope to clarify the
issue you raised:
https://gitlab.com/QEF/q-e/-/merge_requests/2602
Paolo
On 06/04/2025 18:07, Lorenzo Gontrani wrote:
>
> Dear all, I finally managed to get the pp code working. I tried several
> versions of pp (6.7, 7.0 and 7.4 on my laptop), and I realized at the
> end that It was only a matter of input file. I resurrected an old input
> file and modified it. I had to check strictly the namelist format (no
> spaces, etc).
>
> NOT WORKING:
> &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"
> /
>
> WORKING:
> &inputpp
> prefix = 'SiAMT_222',
> outdir = './SiAMT',
> filplot = 'STM.dat',
> plot_num = 5,
> sample_bias = -0.184,
> /
> &plot
> nfile = 1,
> filepp(1) = 'STM.dat',
> fileout = ' stm_bias-2_5V.xsf ',
> iflag = 3,
> output_format = 5,
> /
>
> It appears that the division into two blocks, through nfile and filepp
> is mandatory, despite in the manual it seems optional.
> Hope it helps someone else!
> Thanks for your help
> Lorenzo
>
>
>
> Il giorno ven 4 apr 2025 alle ore 21:46 Lorenzo Gontrani
> <lorenzo.gontrani at uniroma2.it <mailto:lorenzo.gontrani at uniroma2.it>> ha
> scritto:
>
> 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 <mailto:paolo.giannozzi at uniud.it>> ha scritto:
>
> Try
> mpirun -np 1 /home/dapps/QE-6.7_T4/bin/pp.x < ppstm.in
> <http://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
> <mailto:lorenzo.gontrani at uniroma2.it>. Scopri perché è
> importante <https://
> > aka.ms/LearnAboutSenderIdentification <http://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 <http://ppstm.in> <https://
> urldefense.com/v3/__http://ppstm.in__;!!O5Bi4QcV!
> CKnmpcJ7yemrtijiJ0NFFD-
> SkBKztMtZ4yk7a8Wmsxy__CSwGZKt9OgynBjUY_NvwBmcZXgaXuj0RRWu3ieREv7AFAT6-5VIqfkDtg$ <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> <http://
> > 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=========================================
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> > questa e-mail
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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
>
>
>
> --
> ==========================================
> 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
> Email lorenzo DOT gontrani AT gmail DOT com
> ========================================
> Rispetta l'ambiente: se non è necessario, non stampare
> questa e-mail
> Protect the environment: do not print this e-mail, unless
> necessary
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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