[QE-users] About bands.x error

[Chiara Cignarella]

Dear Geonwoo Lee,

To avoid this error you have two possibilities:

- you can add the pencil decomposition, using -pd .true. in the mpirun line. This will make your calculations run, but probably not efficiently.
- you can decrease the number of nodes and play with the combinations of nodes/k-points.

Hope this helps.

Best regards,

Chiara Cignarella
Post-doc fellow
University of Bremen

On 27 Dec 2024, at 12:09, 이건우 <juptergw at gm.gist.ac.kr> wrote:

Hello,
I have a question about bands.x error given as below.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  fft_type_set (6):
  there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 6) - process XXX

XXX in the error message above is rank of the processors I used.

One strange thing is I’m doing same job with various numbers of processors from 1 to 256 with ×2 interval. But I have been finished the job with 16 processors before but this error appears when I done with 256 processors. It seems like the message should do put something in the input file or job running command. Input and command I used are followings.

Input

&bands
    prefix='CsPbCl3',
    outdir='./wavefunc',
    filband='band',
    lsym=.true.,
/

Command

mpirun -f mpihost -n 256 ~/install/Quantum_Espresso_7.3.1/qe-7.3.1/bin/bands.x < bands.in > stdout.txt & tailf stdout.txt

How can I avoid this error? I’m using MPI with 13 nodes with 20 cores and 32GB RAM for each nodes.
I will wait for your answers.

Geonwoo Lee

Ph.D. student
Dept. of Physics and Photoscience, Gwangju Institute of Science and Technology, Gwangju, South Korea
juptergw at gm.gist.ac.kr<mailto:juptergw at gm.gist.ac.kr>
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