<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Virginie,<div><br></div><div>to spot where the problem is you might want to start from the bottom instead of starting from the top. I think almost all the examples provided in the QE distribution can run in serial on a decent workstation. If I were you I will try these options first</div><div><br></div><div>1) GNU compilers in serial, without external libraries (editing make.sys and replacing -O2 or -O3 with -O0)</div><div>$env FC=gfortran F90=gfortran CC=gcc ./configure --disable-parallel --disable-openmp --with-internal-blas --with-internal-lapack</div><div><div><br></div><div>2) Intel compilers in serial, without external libraries (editing make.sys and replacing -O2 or -O3 with -O0)</div><div>env FC=ifort F90= ifort CC=icc ./configure --disable-parallel --disable-openmp --with-internal-blas --with-internal-lapack</div></div><div><br></div><div><div>3) Intel compilers in serial, with MKL (editing make.sys and replacing -O2 or -O3 with -O0)</div><div>env FC=ifort F90= ifort CC=icc ./configure --disable-parallel --disable-openmp</div></div><div><br></div><div>and then try switching in parallel….</div><div><br></div><div>F</div><div><br><div><div>On Apr 15, 2013, at 3:50 PM, TRINITE Virginie <<a href="mailto:virginie.trinite@thalesgroup.com">virginie.trinite@thalesgroup.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear all<br><br>I have investigated a lot of configurations concerning this problem: changing the library fftw3 blas and lapack, changing the version of espresso , compiling on a node and not on the master, changing the optimization level from -O3 to -O2 (I have no -x flags by default)....<br>The problem change or disappear for a particular input file, but I have not found a stable situation where I can run all the tests of PW without error with an increasing number of processors (say until 8 processors).<br>The more common error is pw frozen, with no output (difficult to debug).<br>With the tests of PW, the berry calculation is usually the first one to fail with message like that:<br><span class="Apple-tab-span" style="white-space:pre"> </span>Frome addusden_r :error # 1<br><span class="Apple-tab-span" style="white-space:pre"> </span>Expected 44.000000, found 44.44233857: wrong charge, increase ecutrho<br><br>Finally I think that either my machine has a very nasty problem or<br>the problem can come from the compiler (I use ifort 12.1.3).<br>It is not the first time that I have problem with the compiler, so I wonder which version of ifort can I use without problem?<br>Usually I also use the mkl, but I recompile fftw3 and openmpi with ifort. Is it the more stable way to do?<br><br>Thanks in advance for your response<br><br>Virginie Trinité<br><br><br>-----Message d'origine-----<br>De : <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [mailto:pw_forum-<a href="mailto:bounces@pwscf.org">bounces@pwscf.org</a>] De la part de Paolo Giannozzi<br>Envoyé : mardi 2 avril 2013 21:44<br>À : PWSCF Forum<br>Objet : Re: [Pw_forum] PW is frozen<br><br>On Fri, 2013-03-29 at 10:38 +0100, TRINITE Virginie wrote:<br><br><blockquote type="cite">I find a very strange behavior of pw.x: It run endlessly without <br>output anything and with no error, and I have finally to kill it<br><br>This behavior appears by using 6 processors for Iron calculation<br></blockquote><br>your input works for me on 6 processors (more exactly, 6 processes on 2 processors), with slightly different pseudopotentials. V.5.0 may run into strange problems on some machines with k-point parallelization (details in the Doc/release-notes file).<br>If this is not your case, it is hard to say what the problem can be without the possibility to make a few tests and to see what is really happening and under which exact conditions. Apart from trying a more recent version, you might consider a poor-man (or poor-woman) debugging by inserting print statements in the main program until you figure out where it hangs<br><br>Paolo<br>--<br>Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 <br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br><div apple-content-edited="true">
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-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">--<br>Mr. Filippo SPIGA, M.Sc.</div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><a href="http://filippospiga.me">http://filippospiga.me</a> ~ skype: filippo.spiga<br><br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></div></div></div>
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