<div dir="ltr">-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).<div>-LSF scheduler- I'm submitting via an input script that looks as follows:</div><div>------------------------------------------------------------------------</div><div><div>#!/bin/bash</div><div>#PBS -V</div><div>#PBS -j oe</div><div>#PBS -q low</div><div>#PBS -N VVVtest</div><div>#PBS -l nodes=master:ppn=32</div><div><br></div><div>cd $PBS_O_WORKDIR</div><div>NPROCS=`wc -l < $PBS_NODEFILE`</div><div>echo "This job has allocated ${NPROCS} nodes"</div><div>./run_example</div></div><div>-------------------------------------------------------------------------</div><div><br></div><div><br></div><div>The output file for alas.ph.out is:</div><div>------------------------------------------------------------------------</div><div><div>running /home/ray/espresso-5.1.2/bin/ph.x on 32 LINUX ch_gen2 processors</div><div><br></div><div> Program PHONON v.5.1.2 starts on 22Sep2015 at 12: 7:37</div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",</div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 32 processors</div><div> path-images division: nimage = 4</div><div> K-points division: npool = 4</div><div> R & G space division: proc/nbgrp/npool/nimage = 2</div><div><br></div><div> Reading data from directory:</div><div> /home/ray/tmp/alas.save</div><div><br></div><div> Info: using nr1, nr2, nr3 values from input</div><div><br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div><br></div><div> IMPORTANT: XC functional enforced from input :</div><div> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)</div><div> Any further DFT definition will be discarded</div><div> Please, verify this is what you really want</div></div><div><div> Parallelization info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Min 75 75 30 620 620 153</div><div> Max 76 76 31 623 623 154</div><div> Sum 151 151 61 1243 1243 307</div><div><br></div><div><br></div><div> Error in routine phq_readin (1):</div><div> pw.x run with a different number of processors. Use wf_collect=.true.</div><div><br></div><div> Error in routine phq_readin (1):</div><div> stopping ...</div></div><div>---------------------------------------------------------------------------------------------</div><div><br></div><div>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!</div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr">Ray Gasper<br>Computational Nanomaterials Laboratory<br>ELab 204<br>Chemical Engineering<br>University of Massachusetts Amherst<br><a href="tel:402-990-4900" value="+14029904900" target="_blank">402-990-4900</a></div></div></div>
<br><div class="gmail_quote">On Tue, Sep 29, 2015 at 11:11 AM, nicola varini <span dir="ltr"><<a href="mailto:nicola.varini@epfl.ch" target="_blank">nicola.varini@epfl.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
Dear Ray, a couple o questions:<br>
-which mpi and compiler version are you using?<br>
-which scheduler?<br>
-how do you submit your calculation?<br>
-Can you please send the output file that has been generated?<br>
<br>
Regards,<br>
<br>
Nicola<div><div class="h5"><br>
<br>
<br>
<div>On 29/09/15 17:01, Raymond Gasper
wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div>Hi Pw_forum, I have a problem I haven't been able to solve:</div>
<div><br>
</div>
<div>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:</div>
--------------------------------------------
<div>
<div>This job has allocated 32 nodes</div>
<div><br>
</div>
<div>/home/ray/espresso-5.1.2/PHonon/examples/example05 :
starting</div>
<div><br>
</div>
<div>This example shows how to use pw.x and ph.x to calculate</div>
<div>the Raman tensor for AlAs.</div>
<div><br>
</div>
<div> executables directory: /home/ray/espresso-5.1.2/bin</div>
<div> pseudo directory: /home/ray/espresso-5.1.2/pseudo</div>
<div> temporary directory: /home/ray/tmp</div>
<div> checking that needed directories and files exist...
done</div>
<div><br>
</div>
<div> running pw.x as: mpirun -v -np 32
/home/ray/espresso-5.1.2/bin/pw.x -nimage 4 -nk 4</div>
<div> running ph.x as: mpirun -v -np 32
/home/ray/espresso-5.1.2/bin/ph.x -nimage 4 -nk 4</div>
<div><br>
</div>
<div> cleaning /home/ray/tmp... done</div>
<div> running the scf calculation... done</div>
<div> running the response calculation...Exit code -3
signaled from master</div>
<div>Killing remote processes...[17] [MPI Abort by user]
Aborting Program!</div>
<div>[16] [MPI Abort by user] Aborting Program!</div>
<div>Abort signaled by rank 17: MPI_Abort() code: 1, rank 17,
MPI Abort by user Aborting program !</div>
<div>[28] [MPI Abort by user] Aborting Program!</div>
<div>MPI process terminated unexpectedly</div>
<div>forrtl: error (69): process interrupted (SIGINT)</div>
<div>--------------------------------------------------------------------------</div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>This seems a very fundamental error, so I think I am
missing something quite basic. Thanks for your time,</div>
<div><br>
</div>
<div>
<div>
<div dir="ltr">Ray Gasper<br>
Computational Nanomaterials Laboratory<br>
ELab 204<br>
Chemical Engineering<br>
University of Massachusetts Amherst<br>
<a href="tel:402-990-4900" value="+14029904900" target="_blank">402-990-4900</a></div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
</div></div><pre>_______________________________________________
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<br>
<pre cols="72">--
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
<a href="http://scitas.epfl.ch" target="_blank">http://scitas.epfl.ch</a>
Nicola Varini</pre>
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