<div dir="auto"><div>Hi,</div><div dir="auto"><br></div><div dir="auto">Try to reduce the number of processors assigned to the job and retry. I don't think you need 128 processors for bands calculations. </div><div><br></div><div data-smartmail="gmail_signature">Abiodun Odusanya<br><br>Graduate Assistant of Mechanical Engineering<br><br>North Carolina A & T State University<br><br>1601 East Market Street<br><br>Greensboro, NC 27411</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 29, 2024, 10:00 AM wangzongyi via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all<div>Thank you for your help last time.<br><div>I am trying to run the example given in QE tutorial 2022 by using QE7.2, but I meet some problem.</div><div>My input file is:</div><div><br></div><div><div><b>&bands</b></div><div><b> prefix = 'si'</b></div><div><b> outdir = 'out/'</b></div><div><b> filband = 'bands.dat'</b></div><div><b> lsym = .false.</b></div><div><b>/</b></div></div><div><br></div><div>and the file I sbatch task to the cloud supercomputing system reads:</div><div><br></div><div><div><b>#!/bin/bash</b></div><div><b>#SBATCH -p amd_512</b></div><div><b>#SBATCH -N 1</b></div><div><b>#SBATCH -n 128</b></div><div><b>source /public3/soft/modules/module.sh</b></div><div><b>module load hdf5/1.10.4-parallel-icc18 libxc/4.3.4-icc18-lcc</b></div><div><b>export PATH=/public3/home/scg9084/wzy/qe-7.2-new/qe-install-1/bin:$PATH</b></div><div><b>srun -n 128 bands.x -pd .true. < <a href="http://03_bandsx.in" target="_blank" rel="noreferrer">03_bandsx.in</a> > 03.bands.out</b></div></div><div><br></div><div>but the program shows error:</div><div><br></div><div><div> <b>Error in routine diropn (3):</b></div><div><b> wrong record length</b></div></div><div><br></div><div>When I delete -pd .true. in the last line of the sbatch file, the program shows</div><div><br></div><div><div> <b>Program BANDS v.7.2 starts on 29Feb2024 at 22:48:56 </b></div><div><b><br></b></div><div><b> This program is part of the open-source Quantum ESPRESSO suite</b></div><div><b> for quantum simulation of materials; please cite</b></div><div><b> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</b></div><div><b> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</b></div><div><b> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);</b></div><div><b> URL <a href="http://www.quantum-espresso.org" target="_blank" rel="noreferrer">http://www.quantum-espresso.org</a>", </b></div><div><b> in publications or presentations arising from this work. More details at</b></div><div><b> <a href="http://www.quantum-espresso.org/quote" target="_blank" rel="noreferrer">http://www.quantum-espresso.org/quote</a></b></div><div><b><br></b></div><div><b> Parallel version (MPI), running on 128 processors</b></div><div><b><br></b></div><div><b> MPI processes distributed on 1 nodes</b></div><div><b> R & G space division: proc/nbgrp/npool/nimage = 128</b></div><div><b> 492295 MiB available memory on the printing compute node when the environment starts</b></div><div><b> </b></div><div><b><br></b></div><div><b> Reading xml data from directory:</b></div><div><b><br></b></div><div><b> out/si.save/</b></div><div><b><br></b></div><div><b> IMPORTANT: XC functional enforced from input :</b></div><div><b> Exchange-correlation= PBE</b></div><div><b> ( 1 4 3 4 0 0 0)</b></div><div><b> Any further DFT definition will be discarded</b></div><div><b> Please, verify this is what you really want</b></div></div><div><br></div><div>the program just ended here, there must be something missed.</div><div>I don't know what happened. Could you please help me?</div><div>Thank you very much!</div><div><br></div><div><br></div><div><br></div><div><br></div></div>_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>