<div dir="ltr">Dear Derek,<div><br></div><div>I think you may still have a memory problem.</div><div><br></div><div>"I increased the memory to 650 Gigabytes over 32 processors on 2 nodes. That seemed to fix the problem, at least the calculation wasn't crashing anymore. But now the calculation simply stalls after the initial SCF convergence (which takes about 10-30 minutes) when it reaches the "ACE projected onto 272 (nbndproj) and applied to 272 (nbnd) bands" line."<br><br>In your time-limit case,<br><br> Estimated max dynamical RAM per process > 11.69 GB<br><br> Estimated total dynamical RAM > 748.23 GB<br> EXX: ACE will be initialized later<br><br>The total is more than 650 GB you have, and also you see that at memory per process this isn't so different than your first crash (11 GB):<br><br> Estimated max dynamical RAM per process > 11.81 GB<br><br> Estimated total dynamical RAM > 378.02 GB<br> EXX: ACE will be initialized later<br><br>You increased memory but also increased the number of processors. So the memory per processor might not have increased sufficiently.</div><div>You should keep or reduce the number of processors but increase the memory (and/or use multiple nodes) so that the memory room per process increases.</div><div>This may slow your calculation (so give it enough time to finish).</div><div><br></div><div>As a simple check if this is a memory issue, try reducing ecutwfc (and ecutrho) drastically from 60 to 40 Ry, for example. <br>If your calculation finishes without problems, then you know it is a memory issue and you can address it as suggested above.</div><div><br></div><div>Best regards,</div><div>Alpin N. Tatan</div><div><br></div><div>Department of Physics,</div><div>The University of Tokyo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 2, 2026 at 3:49 PM Derek Heidenfelder via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</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"><div dir="ltr"><div>Hello,</div><div>I have been trying to perform an HSE06 Hybrid Functional SCF calculation on the material AlMgB14 to determine the band gap energy. I have been using Quantum Espresso version 7.3 on a High Performance Computing Cluster. </div><div><br></div><div>Initially, the calculation was running into Out Of Memory problems, which wasn't surprising since the unit cell I am using is very large containing 64 atoms and 272 bands. I increased the memory to 650 Gigabytes over 32 processors on 2 nodes. That seemed to fix the problem, at least the calculation wasn't crashing anymore. But now the calculation simply stalls after the initial SCF convergence (which takes about 10-30 minutes) when it reaches the "ACE projected onto 272 (nbndproj) and applied to 272 (nbnd) bands" line. I have tried giving the calculation more time to see if it was just taking a while but the same thing happened. The calculation has never crashed or posted an error log, it has only been terminated by the time limit.</div><div><br></div><div>I was hoping to get help if anyone has any ideas what the issue might be. I'm not the most experienced with Quantum Espresso as I only started learning it two months ago. I will attach my input file, output log (terminated by the time limit), and an older OOM crash log. </div><div><br></div><div>Please let me know if any more information would be helpful and I appreciate any input.</div><div>Thank you.</div><div><br></div><div> </div></div>
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