[Pw_forum] Phonon_Calculations_Error

[Ari P Seitsonen]

Dear Amir,

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

---<cut>---------------------------------------------------------
Maximum CPU time exceeded

max_seconds     =  350000.00
elapsed seconds =  361758.49
---</cut>--------------------------------------------------------

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?

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   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
> 
> 
>