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Hi all,</div>
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I'm running jobs with a relatively high number of kpoints with QE 6.2. For a while I was using the dynamical memory estimates output by the pw.x executable as a guidepost for requesting memory on a cluster, and this worked well when I had a relatively small
number of kpoints. But it turns out that for these dense grids I need significantly more than the estimate indicates. The estimate says a few hundred Mb, but the actual resources used indicate it's more on the order of several tens of Gb.</div>
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I find in the user manual an estimate of the number of double precision complex floating point numbers that would be needed (
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<p><span style="font-size: 12pt; font-family: CMMI12">O<span> </span></span><span style="font-size: 12pt; font-family: CMR12">=<span> </span></span><span style="font-size: 12pt; font-family: CMMI12">mMN<span> </span></span><span style="font-size: 12pt; font-family: CMR12">+<span> </span></span><span style="font-size: 12pt; font-family: CMMI12">PN<span> </span></span><span style="font-size: 12pt; font-family: CMR12">+<span> </span></span><span style="font-size: 12pt; font-family: CMMI12">pN</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: -2pt">1</span><span style="font-size: 12pt; font-family: CMMI12">N</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: -2pt">2</span><span style="font-size: 12pt; font-family: CMMI12">N</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: -2pt">3<span> </span></span><span style="font-size: 12pt; font-family: CMR12">+<span> </span></span><span style="font-size: 12pt; font-family: CMMI12">qN</span><span style="font-size: 8pt; font-family: CMMI8; vertical-align: -2pt">r</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: -2pt">1</span><span style="font-size: 12pt; font-family: CMMI12">N</span><span style="font-size: 8pt; font-family: CMMI8; vertical-align: -2pt">r</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: -2pt">2</span><span style="font-size: 12pt; font-family: CMMI12">N</span><span style="font-size: 8pt; font-family: CMMI8; vertical-align: -2pt">r</span><span style="font-size: 8pt; font-family: CMR8; vertical-align: -2pt">3</span></p>
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) and this seems to give an estimate on the order of what the output file says. </div>
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Is there something I'm missing that goes into determining how much memory a job should take? I'm mostly interested to know if there's a good way to predict how much memory future jobs will need so I can make a more educated guess when I request memory.</div>
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Any insights you can offer are greatly appreciated.</div>
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Best regards,</div>
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<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">Eric Suter</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">----------------------------</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">PhD Candidate, Dept. of Physics and Astronomy</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">Center for Simulational Physics</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">University of Georgia</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">----------------------------</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">email: esuter@uga.edu</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0; margin-bottom:0">phone: 912-856-3071</p>
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