<div dir="ltr"><div>It might be a problem of memory. The parallelization over plane waves distributes most memory, unlike parallelization over k-points. If a smaller version of the run works, this is the likely explanation. If instead the problem persists, the problem might be in k-point parallelization (in which case we need an example an information on the phonon version you are using)<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 11, 2019 at 11:53 AM Laurens Siemons <<a href="mailto:laurenssiemons@hotmail.be">laurenssiemons@hotmail.be</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">
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<p style="margin-top:0px;margin-bottom:0px">Dear QE-users,</p>
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<p style="margin-top:0px;margin-bottom:0px">I tried to run a ph.x calculation on 100 processors of a system with 5 unique k-points so I used the -nk 5 command to divide the calculation into 5 pools of 20 processors. After printing which representations will
be calculated in this run, the output returns the following error message:<b></b></p>
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<p style="margin-top:0px;margin-bottom:0px">...</p>
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<div> Representation 469 1 modes -A To be done</div>
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<div> Representation 470 1 modes -A To be done</div>
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<div> Representation 471 1 modes -A To be done</div>
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<div> Compute atoms: 149, 150, 151, 152, 153, 154, 155, 156,</div>
<div> 157,</div>
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<div>===================================================================================</div>
<div>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</div>
<div>= PID 16398 RUNNING AT r3c4cn08.hopper</div>
<div>= EXIT CODE: 9</div>
<div>= CLEANING UP REMAINING PROCESSES</div>
<div>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES</div>
<div>===================================================================================</div>
<div> Intel(R) MPI Library troubleshooting guide:</div>
<div> <a href="https://software.intel.com/node/561764" target="_blank">https://software.intel.com/node/561764</a></div>
<div>===================================================================================</div>
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However, if I perform the same calculation without parallellization over the unique k-points, the calculation achieves convergence without a problem.
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<p style="margin-top:0px;margin-bottom:0px">Parallellization over the 5 unique k-points works without a problem in the corresponding pw.x calculation. Any idea what can cause this issue? </p>
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<p style="margin-top:0px;margin-bottom:0px">Except for this, I had an additional question regarding the memory usage of a ph.x calculation. While running such calculations, the memory usage goes up until<span> </span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">approximately
200G. I</span>'m performing calculations on a cluster and the amount of memory I can use is limited. Are there general tricks/methods to reduce the memory usage of ph.x calculations?</p>
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<p style="margin-top:0px;margin-bottom:0px">Thanks in advance,</p>
<p style="margin-top:0px;margin-bottom:0px">Laurens Siemons</p>
<p style="margin-top:0px;margin-bottom:0px">PhD Student, UAntwerp</p>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>