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Hi Claudio,</div>
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I did check the irreps at the beginning. I should have mentioned that. All q-points had the same number of irreps, 24 with 1 mode each. The supercell doesnt have much symmetry which is why I just did one test point and assumed the rest of the q-points would
take the same amount of time.</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!important">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!important">Interdisciplinary Materials Science</span><br>
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Vanderbilt University</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Claudio A. Perottoni <caperott@gmail.com><br>
<b>Sent:</b> Friday, May 22, 2020 3:34 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] GRID Implementation for ph.x -Estimating individual Q-point time</font>
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Dear Brad, </div>
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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>
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Best regards,</div>
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Claudio</div>
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<div dir="ltr" class="x_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>
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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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<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="https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.researcherid.com%2Frid%2FB-8409-2008&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Ca45b9be910274082889508d7fe8fa767%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637257765262004566&sdata=ZWWT%2BYbX0aEfn93t9V7n10pHqTceUXgdq9HqLvXuFz8%3D&reserved=0" originalsrc="http://www.researcherid.com/rid/B-8409-2008" shash="IkDn7wuhwqFbpI7qLgrTTFXUsTDKkqXTjtP18uR6JNNu7pknZf5tGDKq3IQ9On/IqzVQNhlIByBisJYcl7tPdWEipqHcIQEFcTMfHm3oE3C1GDHAN0q6jA9wc/04B9F8h308x6qplImuoAV1A1gpW1AzyMDdGxoltyhAetnHOxU=" target="_blank" style="color:rgb(17,85,204)"><font face="arial, helvetica, sans-serif">http://www.researcherid.com/rid/B-8409-2008</font></a></pre>
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