[Pw_forum] dos.x issues

[Wilbert James Futalan]

Good day Paolo,

Thanks for responding. dos.x allows parallelization. To prove my point
and as a workaround to this problem which has bothering me for quite
some time now, I ran it on the same cluster, but using 5.4.0:
 (Although I also tried doing the single-thread-single-processor run
as inspired by http://qe-forge.org/pipermail/pw_forum/2015-September/107940.html).


     Program DOS v.5.4.0 starts on 12Nov2017 at 14:22:57

     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);
          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 & OpenMP), running on      12 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     3
     R & G space division:  proc/nbgrp/npool/nimage =       4

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P renormalized

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         268     108     37                 5896     1489     284
     Max         269     109     38                 5899     1509     285
     Sum        1075     433    151                23589     5985    1139


     Check: negative/imaginary core charge=   -0.000004    0.000000

     Gaussian broadening (default values): ngauss,degauss=   0    0.003675


     DOS          :     1.05s CPU         0.82s WALL


   This run was terminated on:  14:22:57  12Nov2017

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=

But this workaround still does not solve the root cause of the
problem. I would like to use the newest version of QE as much as
possible, but this problem really gets on my nerves. Until the time it
works properly, I might have to stick to older releases.


Date: Fri, 10 Nov 2017 16:14:25 +0100
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Subject: Re: [Pw_forum] dos.x issues
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
	<CAPMgbCsUWmXuJUybE5m21dCEZ6BwBvqdu5Lz=ea2TN38EZ6xvA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

I would first of all try to run it on a single processor. I don't think
dos.x is parallelized.

Paolo

On Fri, Nov 10, 2017 at 1:47 PM, Wilbert James Futalan
<wilbert.james.futalan at gmail.com> wrote:

> Hi, I'm having some trouble running dos.x in our cluster. I tried running the very same pw.x (scf and nscf) and dos.x in my own personal computer and they both seem to work just fine. Running it on the cluster however gives this error:
>
>      Parallel version (MPI & OpenMP), running on      12 processor cores
>      Number of MPI processes:                 4
>      Threads/MPI process:                     3
>      R & G space division:  proc/nbgrp/npool/nimage =       4
>
>    Info: using nr1, nr2, nr3 values from input
>
>    Info: using nr1, nr2, nr3 values from input
> rank 0 in job 1  piv01_49932   caused collective abort of all ranks
>   exit status of rank 0: return code 174
>
> What do you think could be wrong. I'm using QE 6.1 for the cluster but 5.4 for my computer.
>
> Thanks.
>
>
>
> --
> Wilbert James C. Futalan
> Research Fellow I
> Laboratory of Electrochemical Engineering
> Department of Chemical Engineering
> University of the Philippines - Diliman
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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


-- 
Engr. Wilbert James C. Futalan
Research Fellow I
Laboratory of Electrochemical Engineering
Department of Chemical Engineering
University of the Philippines - Diliman
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