[QE-users] Error when computing the band structure

[Paolo Giannozzi]

The number of processors does not affect the reading of data files, unless
there are processors cannot access the disk where data files are stored.

Paolo


On Thu, Jun 4, 2020 at 4:07 AM Mostafa Marzouk <
mostafamarzokphysics at gmail.com> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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