<div dir="ltr"><div>I mean that the problem _might_ come from the setting of your cluster. In recent versions of the code, all files are read by just one processors, but in your version there might be still a few files (the xml data file is one of those) that are read by alI processors.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 4, 2020 at 11:48 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>Dear Paolo,</div><div><br></div><div>Do you mean that this problem comes from the settings of the cluster system, which restricts some CPUs from entering the .save folder? Thank you.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kenan Song</div></div><br><div class="gmail_quote"><div class="gmail_attr" dir="ltr">On Thu, Jun 4, 2020 at 12:18 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left:1px solid rgb(204,204,204)"><div dir="ltr"><div>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.</div><div><br></div><div>Paolo<br></div><div><br></div></div><br><div class="gmail_quote"><div class="gmail_attr" dir="ltr">On Thu, Jun 4, 2020 at 4:07 AM Mostafa Marzouk <<a href="mailto:mostafamarzokphysics@gmail.com" target="_blank">mostafamarzokphysics@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left:1px solid rgb(204,204,204)"><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 class="gmail_attr" dir="ltr">On Thu, Jun 4, 2020 at 3:26 AM Kenan Song <<a href="mailto:kenan.song@kaust.edu.sa" target="_blank">kenan.song@kaust.edu.sa</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left:1px solid rgb(204,204,204)"><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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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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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"><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="margin:8px 0px 0px;padding:0px;font-size:12.8px"><div style="outline:currentcolor none medium"><div dir="ltr"><b style="background-color:rgb(0,0,255)"><font face="georgia, serif" color="#0000ff"><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>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<div><hr></div><font size="1" face="Arial">This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.</font>_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>