<div>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.</div><div>š</div><div>Sergey.</div><div>š</div><div>š</div><div>29.03.2013, 14:05, "TRINITE Virginie" <virginie.trinite@thalesgroup.com>:</div><blockquote type="cite"><div><p><span lang="EN-US">Dear all</span></p><p><span lang="EN-US">š</span></p><p><span lang="EN-US">I find a very strange behavior of pw.x:</span></p><p><span lang="EN-US">ššššššššššššššš It run endlessly without output anything and with no error, and I have šfinally to kill it</span></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></p><p><span lang="EN-US">I use espresso-5.0 with ifort 12.1.3 and openmpi-1.4.3i</span></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></p><p><span lang="EN-US">It seems related to vc-relax so I try scf calculation but it was the same</span></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></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">I try to clean all the files, in case pw.x try to read old wavefunctions, without solving the problem.</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">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></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">Did anybody have this kind of behavior?</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">Here is the input file:</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">&control</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš calculationšš = 'scf'</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš verbosityšššš ='high'</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš outdirššššššš = '/tmp/'</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš prefixššššššš = 'feFM'</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš tstressšššššš =.true.</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš tprnforšššššš =.true.</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš forc_conv_thr = 1e-4</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š/</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š&system</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš ibravšššššššš = 2</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš celldm(1)šššš = 6.524</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš natšššššššššš = 1</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš ntypš šššššššš= 1</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš ecutwfcšššššš = 120</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš ecutrhošššššš = 1200</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš starting_magnetization(1)=1.0</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš occupationsšš = 'smearing'</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš smearingššššš = 'mp'</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš degaussšššššš = 0.01</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš nspinšššššššš =2</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š/</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š&electrons</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš conv_thrššššš = 1e-8</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš mixing_betašš = 0.7</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ššš mixing_modešš ='plain'</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š/</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ATOMIC_SPECIES</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š Fešš 55.847ššš Fe.pw91-spn-rrkjus.UPF</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">ATOMIC_POSITIONS alat</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š Feššš 0.0š 0.0š 0.0</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">K_POINTS {automatic}</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š 8 8 8š 1 1 1</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">Dr Virginie Trinite</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">---------------------------------------</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">Modeling Infra-Red Lasers and Detectors</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">III-V Lab THALES Research&š Technology, France</span></p><p><span style="font-size:10.5pt;font-family:Consolas;" lang="EN-US">š</span></p><p><span style="font-size:10.5pt;font-family:Consolas;">Campus Polytechnique</span></p><p><span style="font-size:10.5pt;font-family:Consolas;">1, avenue Augustin Fresnel 91767 Palaiseau cedex France</span></p><p><span style="font-size:10.5pt;font-family:Consolas;">Phone : +33 (0)1.69.41.58.20</span></p><p>š</p></div></div><p>š</p></div>,<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></p></blockquote>