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