<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Dear Brad, </div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Have you checked the number of irreducible representations for each q-point? The number of IRREPS may explain the running time being different for each q-point, and may also possibly be used to roughly estimate running time.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Best regards,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Claudio</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 22, 2020 at 4:01 PM Baer, Bradly <<a href="mailto:bradly.b.baer@vanderbilt.edu">bradly.b.baer@vanderbilt.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Hello friends,</div>
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I am using QE 6.5 compiled with Intel mkl/mpi libraries on a cluster. Due to some file system limitations that I don't currently know enough to solve, I am attempting to implement the GRID method for obtaining a complete phonon dispersion for a simple supercell
of AlN/GaN. I have broken the ph.x job into 1 job per q-point and sent each q-point to an individual node on the cluster so that each job can be run independently and the nodes dont need to communicate.</div>
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The issue I am running into is that I do not have a good way to estimate the amount of time that each q-point will take. I have some q-points that complete in under 1 day but other q-points whose job were canceled for exceeding their requested time of 4 days.
Is there a good method for determining which q-points need more time than others? Or is there a way to at least determine the slowest q-point calculation so that I can make my time reservation for all jobs based on the slowest point rather than a randomly
chosen test point?</div>
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Thanks,</div>
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Brad</div>
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Bradly Baer</div>
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<span style="font-family:Calibri,Arial,Helvetica,sans-serif;background-color:rgb(255,255,255);display:inline">Graduate Research Assistant, Walker Lab</span><br>
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<span style="font-family:Calibri,Arial,Helvetica,sans-serif;background-color:rgb(255,255,255);display:inline">Interdisciplinary Materials Science</span><br>
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Vanderbilt University</div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><pre style="white-space:pre-wrap"><font size="2" face="georgia, serif"><b>Claudio A. Perottoni</b></font></pre><pre style="white-space:pre-wrap"><font size="2" style="font-family:georgia,serif">Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS - Brazil</font><font face="georgia, serif">
</font><a href="http://www.researcherid.com/rid/B-8409-2008" style="color:rgb(17,85,204)" target="_blank"><font face="arial, helvetica, sans-serif">http://www.researcherid.com/rid/B-8409-2008</font></a></pre></div></div></div></div></div></div></div></div></div></div></div></div></div></div>