[Pw_forum] Phonon_Calculations_Error

Mofrad, Amir Mehdi (MU-Student) amzf5 at mail.missouri.edu
Fri Jan 15 20:59:01 CET 2016

Thank you for your reply Ari. I'm sure that the calculation did not finish properly because as you know it should dump a "dyn" file (which in this case should be LTA.dyn). However, It has actually dumped LTA.dyn file but it is blank and nothing is in there. I have not been able to do it on a larger computer so far. However, is there anything that I can change in my for example SCF or Phono input file to be able to run it? I really have to perform this type of calculation. 

P.S. What should I do in order not to redirect stdout and stderr in the same file? Did I really did that in my calculation? 

Best regards, 

Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri

From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
Sent: Friday, January 15, 2016 12:38 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Phonon_Calculations_Error

Dear Amir,

   To me it looks like if the calculation has finished normally - the
output ends with "JOB DONE.", a message

Maximum CPU time exceeded

max_seconds     =  350000.00
elapsed seconds =  361758.49

means that the calculation did not manage to finish in time for your
calculation - no wonder, only four cores, 72 atoms and thus many phonon
modes to be calculated, a relatively high cut-off energy etc. Why the
output looks weird, with the "error message" at the beginning, is possibly
because you redirect the stdout and stderr into the same file? The "STOP
1" is the normal exit code of QE/pw.x when running out of CPU time.

   In principle the calculation could be restarted, but indeed, like you
say, the calculation is probably slowed down because of insufficient
memory and thus swapping. Are you able to switch to a larger computer?



   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935

On Fri, 15 Jan 2016, Mofrad, Amir Mehdi (MU-Student) wrote:

> Dear all Quantum Espresso users and developers,
> I have been willing to do a phonon calculation on a zeolite but I have not
> been successful. It gives me the following error in output file:
>   Primary job  terminated normally, but 1 process returned
> a non-zero exit code.. Per user-direction, the job has been aborted.
> -------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status, thus
> causing
> the job to be terminated. The first process to do so was:
>   Process name: [[46226,1],0]
>   Exit code:    1
> I think it has something to do with memory. I have attached both my input
> and output files. Any help would be thoroughly appreciated.
> Amir M. Mofrad
> Graduate Research Assistant
> Chemical Engineering Department
> University of Missouri

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