[QE-users] Running efficiently on multiple nodes

[Baer, Bradly]

Tamas,

I will check the disk space, but this exact input file will work when running on only one node.  Then it crashes when running on 2 nodes.  My suspicion is that there is some issue with information being stored correctly across multiple nodes that I don't understand.

-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 Tamas Karpati <tkarpati at gmail.com>
Sent: Thursday, November 5, 2020 9:14 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Running efficiently on multiple nodes

Dear Brad,
Your missing CRASH file remembers me when I made QE eat up all disk
space on the disk used to be used.
End of logs and a lot more were missing, only "df ." gave me the hint.
So the naive question raises: is it not your case, too?
  t

On Thu, Nov 5, 2020 at 3:05 PM Baer, Bradly
<bradly.b.baer at vanderbilt.edu> wrote:
>
> Good morning,
>
> I am using QE6.5.  I believe pw.x is crashing, but I cannot find the CRASH file afterwards and there is not crash information in the .out file, it just stops.  I've pasted the output below.
>
>      Program PWSCF v.6.5 starts on  4Nov2020 at 16:25:44
>
>      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);
>           URL https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2F&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801857788%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=hD%2FHe1Q4OUyhFCisO%2BGJ9%2F9xX4r2NW%2FKPVvtnBe3plw%3D&reserved=0",
>      in publications or presentations arising from this work. More details at
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>
>      Parallel version (MPI), running on    32 processors
>
>      MPI processes distributed on     2 nodes
>      R & G space division:  proc/nbgrp/npool/nimage =      32
>      Reading input from AlNGaNSuperlatticeWZScf.in
> Warning: card &IONS ignored
> Warning: card / ignored
> Warning: card &CELL ignored
> Warning: card / ignored
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Message from routine read_upf::
>      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://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2Fblob%2Fmaster%2Fupftools%2Fhow_to_fix_upf.md&data=04%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cb1638210cdc84ba8dbc008d8819d47a6%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637401859801857788%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=CaIXAcsel0be45UxIUiCV0VzK5PqPZFxgoVjACFHz3c%3D&reserved=0
>
>
> -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
>
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