Hi all, 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.
I find in the user manual an estimate of the number of double precision complex floating point numbers that would be needed ( O = mMN + PN + pN1N2N3 + qNr1Nr2Nr3 ) and this seems to give an estimate on the order of what the output file says. 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. Any insights you can offer are greatly appreciated. Best regards, Eric Suter ---------------------------- PhD Candidate, Dept. of Physics and Astronomy Center for Simulational Physics University of Georgia ---------------------------- email: [email protected] phone: 912-856-3071
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