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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Dear Paolo,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">After removing “mpirun -n 32“ average.x >some-file works nicely (pw.x and pp.x run parallely with mpirun on my computer with one 32-core
processor despite some warning).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Thank you very much.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Jiri<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> users [mailto:users-bounces@lists.quantum-espresso.org]
<b>On Behalf Of </b>Kaňka Jiří<br>
<b>Sent:</b> Saturday, March 23, 2019 8:41 PM<br>
<b>To:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Error in routine average (1): nfile is wrong<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Dear Paolo,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">I have read all answers with the exception of the last week’s one which was not shown in my search. Thank you for your summary of
the requirements for running average.x.<o:p></o:p></span></p>
<pre><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></pre>
<pre><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">The average program stopped with the “nfile error message“ for </span>$ average.x -i some-file, but it is running for ever (such case was also reported by someone on this forum) for $ average.x < some-file. I use QE 6.3 on the Czech academic METACENTRUM grid (paralelly on a single processor).<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>I also use QE 6.3 within Quantum Mobile virtual maschine (with OMP) on my computer. Here average.x runs for ever for both cases (-i and <).<o:p></o:p></pre>
<pre> <o:p></o:p></pre>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Likely I will have to work interactively on my computer with a direct input from a terminal for the average‘s input varaiables . I
have not tried it yet.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Thank you.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US">Jiri<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> users [<a href="mailto:users-bounces@lists.quantum-espresso.org">mailto:users-bounces@lists.quantum-espresso.org</a>]
<b>On Behalf Of </b>Paolo Giannozzi<br>
<b>Sent:</b> Saturday, March 23, 2019 9:13 AM<br>
<b>To:</b> Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] Error in routine average (1): nfile is wrong<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Sat, Mar 23, 2019 at 12:27 AM Kaňka Jiří <<a href="mailto:kanka@ufe.cz">kanka@ufe.cz</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span lang="EN-US">I am facing an old (reported here already in 2017) problem: “Error in routine average (1): nfile is wrong”</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">reported much earlier and many times, answered as many times:<o:p></o:p></p>
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<p class="MsoNormal">- average.x reads from standard input<o:p></o:p></p>
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<p class="MsoNormal">- it works in parallel only on a single processor<o:p></o:p></p>
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<p class="MsoNormal">This is last week's answer:<o:p></o:p></p>
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<p class="MsoNormal"><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg35542.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg35542.html</a><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Paolo<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">with a value of 1 at the 1<sup>st</sup> line of the input file for the nfile variable of average.x.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">It seems to me that in the run-examples, which work well, the input variables for average.x are read in a somewhat different way (actually from a terminal, not
from the file) .</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Does anybody know how to resolve the problem (besides extracting the 3D data grid from the file generated by pp.x and putting them into Matlab) ?</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Thank you.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Best regards,</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Jiri Kanka</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Optical Biosensors dpt.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Institute of Photonics and Electronics</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Czech Academy of Sciences</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Prague</span><o:p></o:p></p>
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<p class="MsoNormal">_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></p>
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-- <o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<o:p></o:p></p>
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