[QE-users] Running efficiently on multiple nodes

[Tamas Karpati]

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 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    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://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
>
>
> -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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