[Pw_forum] PHonon Raman Spectra error

[nicola varini]

Dear Ray, a couple o questions:
-which mpi and compiler version are you using?
-which scheduler?
-how do you submit your calculation?
-Can you please send the output file that has been generated?

Regards,

Nicola


On 29/09/15 17:01, Raymond Gasper wrote:
> Hi Pw_forum, I have a problem I haven't been able to solve:
>
> I'm trying to the get the PHonon package to work for developing Raman 
> spectra, and can't get the example to work. I've tried checking the 
> archive and googling but cannot find a solution. I'm using QE version 
> 5.1.2, and consistently get this or a similar error on only example 5:
> --------------------------------------------
> This job has allocated 32 nodes
>
> /home/ray/espresso-5.1.2/PHonon/examples/example05 : starting
>
> This example shows how to use pw.x and ph.x to calculate
> the Raman tensor for AlAs.
>
>   executables directory: /home/ray/espresso-5.1.2/bin
>   pseudo directory:      /home/ray/espresso-5.1.2/pseudo
>   temporary directory:   /home/ray/tmp
>   checking that needed directories and files exist... done
>
>   running pw.x as:  mpirun -v -np 32 /home/ray/espresso-5.1.2/bin/pw.x 
> -nimage 4 -nk 4
>   running ph.x as:  mpirun -v -np 32 /home/ray/espresso-5.1.2/bin/ph.x 
> -nimage 4 -nk 4
>
>   cleaning /home/ray/tmp... done
>   running the scf calculation... done
>   running the response calculation...Exit code -3 signaled from master
> Killing remote processes...[17] [MPI Abort by user] Aborting Program!
> [16] [MPI Abort by user] Aborting Program!
> Abort signaled by rank 17: MPI_Abort() code: 1, rank 17, MPI Abort by 
> user Aborting program !
> [28] [MPI Abort by user] Aborting Program!
> MPI process terminated unexpectedly
> forrtl: error (69): process interrupted (SIGINT)
> --------------------------------------------------------------------------
>
> I've tried to tweak my environment variables, and have gotten slightly 
> different errors, though all originate from mpirun. Using my current 
> environment variables all pw.x examples run correctly.
>
> This seems a very fundamental error, so I think I am missing something 
> quite basic. Thanks for your time,
>
> Ray Gasper
> Computational Nanomaterials Laboratory
> ELab 204
> Chemical Engineering
> University of Massachusetts Amherst
> 402-990-4900 <tel:402-990-4900>
>
>
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-- 
Nicola Varini, PhD

Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
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Station 1
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+41 21 69 31332
http://scitas.epfl.ch

Nicola Varini

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