[Pw_forum] PHonon Raman Spectra error
Raymond Gasper
raymond.j.gasper at gmail.com
Tue Sep 29 17:38:03 CEST 2015
-Compiled using mpif90 version 1.2.7, running using the associated mpirun
(if that makes sense. If that's not sufficient I can dig further).
-LSF scheduler- I'm submitting via an input script that looks as follows:
------------------------------------------------------------------------
#!/bin/bash
#PBS -V
#PBS -j oe
#PBS -q low
#PBS -N VVVtest
#PBS -l nodes=master:ppn=32
cd $PBS_O_WORKDIR
NPROCS=`wc -l < $PBS_NODEFILE`
echo "This job has allocated ${NPROCS} nodes"
./run_example
-------------------------------------------------------------------------
The output file for alas.ph.out is:
------------------------------------------------------------------------
running /home/ray/espresso-5.1.2/bin/ph.x on 32 LINUX ch_gen2 processors
Program PHONON v.5.1.2 starts on 22Sep2015 at 12: 7:37
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), running on 32 processors
path-images division: nimage = 4
K-points division: npool = 4
R & G space division: proc/nbgrp/npool/nimage = 2
Reading data from directory:
/home/ray/tmp/alas.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 75 75 30 620 620 153
Max 76 76 31 623 623 154
Sum 151 151 61 1243 1243 307
Error in routine phq_readin (1):
pw.x run with a different number of processors. Use wf_collect=.true.
Error in routine phq_readin (1):
stopping ...
---------------------------------------------------------------------------------------------
alas.ph.rec.out looks identical. I think it appears I'm using the wrong
parallelization somehow- I'm still unfamiliar with the Quantum Espresso
input files so I apologize if this is a silly question!
Ray Gasper
Computational Nanomaterials Laboratory
ELab 204
Chemical Engineering
University of Massachusetts Amherst
402-990-4900
On Tue, Sep 29, 2015 at 11:11 AM, nicola varini <nicola.varini at epfl.ch>
wrote:
> 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
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Nicola Varini, PhD
>
> Scientific IT and Application Support (SCITAS)
> Theory and simulation of materials (THEOS)
> CE 0 813 (Bâtiment CE)
> Station 1
> CH-1015 Lausanne
> +41 21 69 31332 http://scitas.epfl.ch
>
> Nicola Varini
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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