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<p class="MsoNormal">Hi!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I chatted with Karim but thought it would be great sharing with others as well.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Regarding the memory error: unfortunately Ausurf is not that small of a system, you need at least 32 GB or 2x16 GB to run it. (Karim had only 1x16 GB)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">To further diagnose OOM errors you can use the estimated memory consumption in QE’s output:<o:p></o:p></p>
<p class="MsoNormal"><span style="font-family:"Courier New""> Estimated max dynamical RAM per process > 20.83 GB<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Regarding the NGC container, we use it a lot internally and honestly I think it’s a very useful tool. Please if you’re open to try it but are encountering issues, do not hesitate to ping me, I am happy to help.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">In short, install docker, create a (free) account on nvcr.io, then run something like:<o:p></o:p></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">docker run -v /tmp:/tmp --privileged --ipc=host --shm-size 100g --cap-add=ALL --gpus all -it nvcr.io/hpc/quantum_espresso:v6.7<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The idea of this container is to have an easy way to run QE on most common GPU systems, similar to apt-get, but more optimized (with eg. CUDA-aware MPI).<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks.<o:p></o:p></p>
<p class="MsoNormal">Louis<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b>From:</b> users <users-bounces@lists.quantum-espresso.org>
<b>On Behalf Of </b>Karim Elgammal<br>
<b>Sent:</b> Thursday, April 22, 2021 11:49 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] QE GPU docker at NVIDIA NGC memory hang<o:p></o:p></p>
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<p class="MsoNormal"><b><span style="font-size:7.5pt;font-family:"Verdana",sans-serif;color:black">External email: Use caution opening links or attachments</span></b><span style="font-size:7.5pt;font-family:"Verdana",sans-serif;color:black">
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">Hi, <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">I was wondering if anyone here tried the NGC docker image on 1 card and it worked?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">it keeps giving the error message: 0: ALLOCATE: 14730730704 bytes requested; status = 2(out of memory)<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">even specifying more OMP num threads, increasing i/o, decreasing k pts<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">it only works though on very small systems, the supplied system of ausurf doesn't work through<br clear="all">
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">it will be great if the docker owner can provide the config line as well!<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">--
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">Thank you and Best Regards;<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">Yours;<br>
<b>Karim Elgammal</b> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span class="gmaildefault"><span style="font-size:12.0pt;font-family:"Arial",sans-serif">researcher</span></span><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p>
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<p class="MsoNormal"><span class="gmaildefault"><span style="font-size:12.0pt;font-family:"Verdana",sans-serif">KTH</span></span><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p>
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