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<p class=MsoNormal><span lang=EN-US>Dear all<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>I find a very strange behavior of pw.x:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> It
run endlessly without output anything and with no error, and I have finally
to kill it<o:p></o:p></span></p>
<p class=MsoNormal><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).<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>I use espresso-5.0 with ifort 12.1.3 and openmpi-1.4.3i<o:p></o:p></span></p>
<p class=MsoNormal><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>.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>It seems related to vc-relax so I try scf
calculation but it was the same<o:p></o:p></span></p>
<div>
<div>
<p class=MsoNormal><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.<o:p></o:p></span></p>
<p class=MsoNormal><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.<o:p></o:p></span></p>
<p class=MsoNormal><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?<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Did
anybody have this kind of behavior?<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Here
is the input file:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>&control<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
calculation = 'scf'<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
verbosity ='high'<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
outdir = '/tmp/'<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
prefix = 'feFM'<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
tstress =.true.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
tprnfor =.true.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
forc_conv_thr = 1e-4<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> /<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> &system<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ibrav = 2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
celldm(1) = 6.524<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
nat = 1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ntyp = 1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ecutwfc = 120<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
ecutrho = 1200<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
starting_magnetization(1)=1.0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
occupations = 'smearing'<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
smearing = 'mp'<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
degauss = 0.01<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
nspin =2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> /<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> &electrons<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
conv_thr = 1e-8<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
mixing_beta = 0.7<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
mixing_mode ='plain'<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'> /<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>ATOMIC_SPECIES<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
Fe 55.847 Fe.pw91-spn-rrkjus.UPF<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>ATOMIC_POSITIONS
alat<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
Fe 0.0 0.0 0.0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>K_POINTS
{automatic}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>
8 8 8 1 1 1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Dr
Virginie Trinite<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>---------------------------------------<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>Modeling
Infra-Red Lasers and Detectors<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'>III-V
Lab THALES Research& Technology, France<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:Consolas'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.5pt;font-family:Consolas'>Campus
Polytechnique<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.5pt;font-family:Consolas'>1,
avenue Augustin Fresnel 91767 Palaiseau cedex France<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.5pt;font-family:Consolas'>Phone :
+33 (0)1.69.41.58.20<o:p></o:p></span></p>
<p class=MsoNormal><o:p> </o:p></p>
</div>
</div>
<p class=MsoNormal><o:p> </o:p></p>
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