<div dir="ltr">Dear Mr. Song,<div>I think this problem is related to the number of tasks and nodes,<br><div><b>You can try to reduce the number of nodes from 8 to become 4 nodes</b>, and then let me know if the problem has been solved or not.</div><div>Regards,</div><div>Mostaf Marzouk</div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 4, 2020 at 3:26 AM Kenan Song <<a href="mailto:kenan.song@kaust.edu.sa">kenan.song@kaust.edu.sa</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear All,</div><div><br></div><div>I tried to compute the band structure but received error information.</div><div><br></div><div>Here is my input file.</div><div><br></div><div>&bands<br>prefix='Bulk_Co3Sn2S2',<br>outdir='./',<br>filband='band.dat'<br>no_overlap=.true.<br>/</div><div><br></div><div>Here is the error file.</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> squeue -u songk0a<br> JOBID USER ACCOUNT NAME ST REASON START_TIME TIME TIME_LEFT NODES<br>songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> cat CRASH</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> cat nscf_band.out</div><div> Program BANDS v.6.5 starts on 4Jun2020 at 4:22:14</div><div> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div><div> Parallel version (MPI), running on 256 processors</div><div> MPI processes distributed on 8 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 256</div><div> Reading xml data from directory:</div><div> ./Bulk_Co3Sn2S2.save/</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine read_xml_file (1):<br> fatal error reading xml file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div><br></div><div>Here is script that I use for the job submission.</div><div><br></div><div>#!/bin/bash<br>#SBATCH --partition=workq<br>#SBATCH --job-name="espresso"<br>#SBATCH --nodes=8<br>#SBATCH --time=24:00:00<br>#SBATCH --exclusive<br>#SBATCH --err=std.err<br>#SBATCH --output=std.out<br>#----------------------------------------------------------#<br>#export ESPRESSO_USE="" # This is the default<br>#export ESPRESSO_USE=_scalapack # This is the scalapack version<br>module load espresso/6.5<br>export OMP_NUM_THREADS=1<br>#----------------------------------------------------------#<br>echo "The job "${SLURM_JOB_ID}" is running on "${SLURM_JOB_NODELIST}<br>#----------------------------------------------------------#<br>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 < <a href="http://nscf_band.in" target="_blank">nscf_band.in</a> > nscf_band.out<br>rm -r pr.*<br></div><div><br></div><div>I have my data-file-schema.xml file in .save folder so I do not know why the code could not find this file.</div><div><br></div><div>Would anyone please provide some solutions? Thank you very much.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kieran</div></div></div></div></div></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><div style="margin:0px;padding:0px 0px 20px;width:958px;font-size:medium"><div><div style="font-size:12.8px;margin:8px 0px 0px;padding:0px"><div style="outline:none"><div dir="ltr"><b style="background-color:rgb(0,0,255)"><font color="#0000ff" face="georgia, serif"><div><i>Kind Regards;</i></div><div><i>Sincerely;</i></div><div><i>Mostafa </i></div></font></b></div><div style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"></div></div></div><div style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>