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

[Paolo Giannozzi]

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:
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> 
> 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>) 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
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216