[QE-users] Running efficiently on multiple nodes

[Paolo Giannozzi]

On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu>
wrote:


> *Pseudo file Ga.pbe-dn-kjpaw_psl.1.0.0.UPF has been fixed on the fly.*
> *To avoid this message in the future, permanently fix *
> * your pseudo files following these instructions: *
> *https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
> <https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md>*
>

This is a possible source of trouble if the output directory is not visible
to all processors. Please try one of the following:
- do what it is suggested (or simply: edit Ga.pbe-dn-kjpaw_psl.1.0.0.UPF,
replace all occurrences of "&" with "&")
- get version 6.6, that reads the pseudopotential file on one processor and
broadcast its contents to all other processes
- get the development version, that in addition is not sensitive to the
presence of nonstandard "&" in the files,

Paolo

>
>
> -Brad
>
> --------------------------------------------------------
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Paolo Giannozzi <p.giannozzi at gmail.com>
> *Sent:* Thursday, November 5, 2020 2:33 AM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] Running efficiently on multiple nodes
>
> On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu>
> wrote:
>
>
> Now that I have two nodes, the script for a single node results in a crash
> shortly after reading in the pseudopotentials.
>
>
> which version of QE are you using, and which crash do you obtain, with
> which executable?
>
> 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
>
> _________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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-- 
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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