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<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Thanks for your reply.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>I am not sure that I understand what you mean. Deed you mean
that you drop all flags of the compiler?<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>What compiler did you use?<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Best Regards<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Virginie Trinite<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm'>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>De :</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> pw_forum-bounces@pwscf.org
[mailto:pw_forum-bounces@pwscf.org] <b>De la part de</b> Sergey Lisenkov<br>
<b>Envoyé :</b> vendredi 29 mars 2013 15:42<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> Re: [Pw_forum] PW is frozen<o:p></o:p></span></p>
</div>
<p class=MsoNormal><o:p> </o:p></p>
<div>
<p class=MsoNormal>I had the same issue (the code stopped to write any output
in the middle of calculations). I then recompiled the code without using any
"-xXXX" options and it seems solved the problem.<o:p></o:p></p>
</div>
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<p class=MsoNormal> <o:p></o:p></p>
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<p class=MsoNormal>Sergey.<o:p></o:p></p>
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<p class=MsoNormal> <o:p></o:p></p>
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<p class=MsoNormal> <o:p></o:p></p>
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<div>
<p class=MsoNormal>29.03.2013, 14:05, "TRINITE Virginie"
<virginie.trinite@thalesgroup.com>:<o:p></o:p></p>
</div>
<blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'>
<div>
<p><span lang=EN-US>Dear all</span><o:p></o:p></p>
<p><span lang=EN-US> </span><o:p></o:p></p>
<p><span lang=EN-US>I find a very strange behavior of pw.x:</span><o:p></o:p></p>
<p><span lang=EN-US>
It run endlessly without output anything and with no error, and I have
finally to kill it</span><o:p></o:p></p>
<p><span lang=EN-US>This behavior appears by using 6 processors for Iron
calculation, everything is fine otherwise (and I made number of other
calculations with no error with this version).</span><o:p></o:p></p>
<p><span lang=EN-US>I use espresso-5.0 with ifort 12.1.3 and openmpi-1.4.3i</span><o:p></o:p></p>
<p><span lang=EN-US>I find a very old post on this type of problem: <a
href="http://www.democritos.it/pipermail/pw_forum/2004-December/001733.html">http://www.democritos.it/pipermail/pw_forum/2004-December/001733.html</a>.</span><o:p></o:p></p>
<p><span lang=EN-US>It seems related to vc-relax so I try scf calculation but
it was the same</span><o:p></o:p></p>
<div>
<div>
<p><span lang=EN-US>I try to run directly on the node without the queue system
and it was the same: no output on the screen for 6 processors and 1 2 3 4 5
processors is fine.</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>I try to
clean all the files, in case pw.x try to read old wavefunctions, without
solving the problem.</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>In the old
post Paolo Giannozzi explain that can be due to MPI or MKL library. But since
2004, I think that the libraries has a lot evolved?</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> </span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Did anybody
have this kind of behavior?</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> </span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Here is the
input file:</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> </span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>&control</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
calculation = 'scf'</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
verbosity ='high'</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
outdir = '/tmp/'</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
prefix = 'feFM'</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
tstress =.true.</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
tprnfor =.true.</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
forc_conv_thr = 1e-4</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> /</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> &system</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ibrav = 2</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
celldm(1) = 6.524</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
nat = 1</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ntyp = 1</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ecutwfc = 120</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ecutrho = 1200</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
starting_magnetization(1)=1.0</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
occupations = 'smearing'</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
smearing = 'mp'</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
degauss = 0.01</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
nspin =2</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> /</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> &electrons</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
conv_thr = 1e-8</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
mixing_beta = 0.7</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
mixing_mode ='plain'</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> /</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>ATOMIC_SPECIES</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
Fe 55.847 Fe.pw91-spn-rrkjus.UPF</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>ATOMIC_POSITIONS
alat</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
Fe 0.0 0.0 0.0</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>K_POINTS
{automatic}</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> 8 8
8 1 1 1</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> </span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Dr Virginie
Trinite</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>---------------------------------------</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Modeling
Infra-Red Lasers and Detectors</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>III-V Lab
THALES Research& Technology, France</span><o:p></o:p></p>
<p><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> </span><o:p></o:p></p>
<p><span style='font-size:10.5pt;font-family:Consolas'>Campus Polytechnique</span><o:p></o:p></p>
<p><span style='font-size:10.5pt;font-family:Consolas'>1, avenue Augustin
Fresnel 91767 Palaiseau cedex France</span><o:p></o:p></p>
<p><span style='font-size:10.5pt;font-family:Consolas'>Phone : +33
(0)1.69.41.58.20</span><o:p></o:p></p>
<p> <o:p></o:p></p>
</div>
</div>
<p> <o:p></o:p></p>
</div>
<p class=MsoNormal>,<o:p></o:p></p>
<p>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></p>
</blockquote>
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