[QE-users] 答复: Problem when running pw.x relax calculation on supercomputer

[Zhou Jianqiang]

It is simply because you do not have the required library in the cluster where you submit the job. This should be solved by your system manager of the cluster. It can be simply solved by giving correctly the compiler and libraries in your submission script.

Cheers,

Sky

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Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85
________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Paolo Giannozzi <p.giannozzi at gmail.com>
发送时间: 2018年11月19日 14:15
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] Problem when running pw.x relax calculation on supercomputer

On Mon, Nov 19, 2018 at 3:04 PM Chan, Edmund <thc208 at exeter.ac.uk<mailto:thc208 at exeter.ac.uk>> wrote:


It is not a problem regarding submitting the job to supercomputer

it is not a problem of QE either. See here:
https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION00060010000000000000

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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