[QE-users] Running efficiently on multiple nodes

[Baer, Bradly]

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<mailto: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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