<div dir="ltr"><div><div>Try to run on one processor only. q2r.x should do that anyway, no matter how many processors you specified (it is not parallelized) but this sentence:<br>   "<span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Primary job  terminated normally, but 1 process returned a non-zero exit code"<br></span></div><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">seems to indicate that it doesn't<br><br></span></div><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Paolo<br> </span></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 6, 2015 at 5:50 PM, Ludwig, Stephan <span dir="ltr"><<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" target="_blank">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>

  
  
  

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<p style="padding:0;margin:0"><span><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Hello,<br></span></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I want to calculate phonon dispersion and phonon DOS for BaFe2As2<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I receive the folllowing error message when using the q2r executable:<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">...<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">...<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">q=  -0.30000000  0.49640224  0.12917893<br> q=   0.30000000 -0.49640224 -0.12917893<br>  reading force constants from file BaFe2As2_20K.dyn12<br>  nqs=            2<br> q=   0.60000000 -0.39712179 -0.25835786<br> q=  -0.60000000  0.39712179  0.25835786<br>  reading force constants from file BaFe2As2_20K.dyn13<br>  nqs=            2<br> q=   0.50000000 -0.29784134 -0.21529822<br> q=  -0.50000000  0.29784134  0.21529822<br>  reading force constants from file BaFe2As2_20K.dyn14<br>-------------------------------------------------------<br>Primary job  terminated normally, but 1 process returned<br>a non-zero exit code.. Per user-direction, the job has been aborted.<br>-------------------------------------------------------<br>--------------------------------------------------------------------------<br>mpirun detected that one or more processes exited with non-zero status, thus causing<br>the job to be terminated. The first process to do so was:<br><br>  Process name: [[60950,1],0]<br>  Exit code:    24<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">My q2r-input-file looks like this:<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">&input<br> fildyn='BaFe2As2_20K.dyn',<br> zasr='simple',<br> flfrc ='BaFe2As2_20K101010.fc'<br>/<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Can anybody tell me what that means?<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Thanks and regards<span class="HOEnZb"><font color="#888888"><br></font></span></span></p><span class="HOEnZb"><font color="#888888"><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Stephan Ludwig<br></span></p>
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<br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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