[QE-users] Error when computing the band structure

[Mostafa Marzouk]

Dear Mr. Song,
I think this problem is related to the number of tasks and nodes,
*You can try to reduce the number of nodes from 8 to become 4 nodes*, and
then let me know if the problem has been solved or not.
Regards,
Mostaf Marzouk


On Thu, Jun 4, 2020 at 3:26 AM Kenan Song <kenan.song at kaust.edu.sa> wrote:

> Dear All,
>
> I tried to compute the band structure but received error information.
>
> Here is my input file.
>
> &bands
> prefix='Bulk_Co3Sn2S2',
> outdir='./',
> filband='band.dat'
> no_overlap=.true.
> /
>
> Here is the error file.
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> songk0a at cdl4:/project/k1364/Col/Co3Sn2S2> squeue -u songk0a
>       JOBID       USER ACCOUNT           NAME  ST REASON
> START_TIME                TIME  TIME_LEFT NODES
> songk0a at cdl4:/project/k1364/Col/Co3Sn2S2> cat CRASH
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> songk0a at cdl4:/project/k1364/Col/Co3Sn2S2> cat nscf_band.out
>      Program BANDS v.6.5 starts on  4Jun2020 at  4:22:14
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>      Parallel version (MPI), running on   256 processors
>      MPI processes distributed on     8 nodes
>      R & G space division:  proc/nbgrp/npool/nimage =     256
>      Reading xml data from directory:
>      ./Bulk_Co3Sn2S2.save/
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine read_xml_file (1):
>      fatal error reading xml file
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
> Here is script that I use for the job submission.
>
> #!/bin/bash
> #SBATCH --partition=workq
> #SBATCH --job-name="espresso"
> #SBATCH --nodes=8
> #SBATCH --time=24:00:00
> #SBATCH --exclusive
> #SBATCH --err=std.err
> #SBATCH --output=std.out
> #----------------------------------------------------------#
> #export ESPRESSO_USE="" # This is the default
> #export ESPRESSO_USE=_scalapack # This is the scalapack version
> module load espresso/6.5
> export OMP_NUM_THREADS=1
> #----------------------------------------------------------#
> echo "The job "${SLURM_JOB_ID}" is running on "${SLURM_JOB_NODELIST}
> #----------------------------------------------------------#
> srun --ntasks=256 --hint=nomultithread --ntasks-per-node=32
> --ntasks-per-socket=16 --ntasks-per-core=1 --mem-bind=v,local
> /sw/xc40cle7/espresso/6.5/cle7_intel19.0.1/qe-6.5/bin/bands.x <
> nscf_band.in > nscf_band.out
> rm -r pr.*
>
> I have my data-file-schema.xml file in .save folder so I do not know why
> the code could not find this file.
>
> Would anyone please provide some solutions? Thank you very much.
>
> Kind regards,
>
> Kieran
>
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-- 
*Kind Regards;Sincerely;Mostafa *
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