Re: [QE-users] Fail to run an example given in QE tutorial 2022
Hello, you could try to set -pd .true. when executing bands.x, so in your case: srun -n 128 bands.x -pd .true. bands.out Best, Simon Am Freitag, Februar 23, 2024 11:31 CET, schrieb wangzongyi via users : > Thank you for your help. However, your suggestion haven't solve the problem, > the calculation environment I use is a supercomputing cloud environment. In > this environment, the core is default to be 128, if the number is less then > 128, system will regard it as 128. So I can't reduce the cores. > > > -原始邮件- > > 发件人: "Kazume NISHIDATE" > > 发送时间: 2024-02-23 15:59:00 (星期五) > > 收件人: "Quantum ESPRESSO users Forum" > > 抄送: > > 主题: Re: [QE-users] Fail to run an example given in QE tutorial 2022 > > > > Hi, > > > > You should reduce the number of cores in the srun. > > Try the following. > > > > srun -n 2 bands.x bands.out > > > > > > > 2024/02/23 16:51、wangzongyi via users > > > のメール: > > > > > > srun -n 128 bands.x bands.out > > > > > > > > > > > > 西館数芽 > > Kazume NISHIDATE Ph.D > > > > Department of Systems Innovation Engineering, > > Graduate School of Science and Engineering, Iwate University > > 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN > > Phone:+81-19-621-6391 > > kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp > > https://sites.google.com/site/nisidatelab/ > > > > ___ > > 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 users@lists.quantum-espresso.org > > 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 users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Fail to run an example given in QE tutorial 2022
Thank you for your help. However, your suggestion haven't solve the problem, the calculation environment I use is a supercomputing cloud environment. In this environment, the core is default to be 128, if the number is less then 128, system will regard it as 128. So I can't reduce the cores. > -原始邮件- > 发件人: "Kazume NISHIDATE" > 发送时间: 2024-02-23 15:59:00 (星期五) > 收件人: "Quantum ESPRESSO users Forum" > 抄送: > 主题: Re: [QE-users] Fail to run an example given in QE tutorial 2022 > > Hi, > > You should reduce the number of cores in the srun. > Try the following. > > srun -n 2 bands.x bands.out > > > > 2024/02/23 16:51、wangzongyi via users > > のメール: > > > > srun -n 128 bands.x bands.out > > > > > > 西館数芽 > Kazume NISHIDATE Ph.D > > Department of Systems Innovation Engineering, > Graduate School of Science and Engineering, Iwate University > 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN > Phone:+81-19-621-6391 > kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp > https://sites.google.com/site/nisidatelab/ > > ___ > 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 users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Fail to run an example given in QE tutorial 2022
Hi, You should reduce the number of cores in the srun. Try the following. srun -n 2 bands.x bands.out > 2024/02/23 16:51、wangzongyi via users のメール: > > srun -n 128 bands.x bands.out 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ ___ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Fail to run an example given in QE tutorial 2022
Dear all I am facing some trouble when trying to run an example given in QE tutorial 2022. I am running exercise 0 of day1 by QE7.2. My input file is bands.in &bands prefix = 'si' outdir = './out' filband = 'si_bands_pbe' lsym = .false. / and the file to sbatch my command writes #!/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/qe-install/bin:$PATH srun -n 128 bands.x bands.out the bands.out file reads Program BANDS v.7.2 starts on 23Feb2024 at 15:19: 8 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";, in publications or presentations arising from this work. More details at 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 495897 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 I haven't find out the rest part of the file it showed in the tutorial video! The tutorial course shows there should be a output file named si_bands_pbe.gnu , however, I can't find out this file either. 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
