[QE-users] Fail in using bands.x

[Abiodun Odusanya]

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 <
users at lists.quantum-espresso.org> 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!
>
>
>
>
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