<div dir="ltr">It is close to impossible to find a problem that occurs after many hours on 256 processors. Something you might try is to recompile with debug options (./configure --enable-debug). No warranty it will produce anything useful, though<div><br></div><div>Paolo </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 25, 2021 at 10:24 AM Johannes Meusburger - STFC UKRI <<a href="mailto:Johannes.Meusburger@stfc.ac.uk">Johannes.Meusburger@stfc.ac.uk</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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Dear all,</div>
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I just wanted to ask if anyone knows why my calculation keeps on crashing at the same mode and could suggest a solution.</div>
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All the best and many thanks,</div>
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Johannes</div>
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<span style="background-color:rgb(255,255,255);display:inline">ISIS/Diamond/University of Exeter</span><br>
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<div id="gmail-m_-5236782409102885517divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Meusburger, Johannes (SDC,RAL,ISIS)<br>
<b>Sent:</b> Thursday, November 4, 2021 11:13 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> DFT + U phonon calculation keeps on crashing at same mode</font>
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Dear all,</div>
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I wanted to compute the phonon frequencies for FeSO4 x 4H2O at the gamma point at the DFT + U level. However, the calculation keeps on crashing at the same mode (i.e. Representation # 115 mode # 117). ph.x does not show any error but my cluster's error file
states:</div>
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cpu-bind=MASK - cn044, task 0 0 [80073]: mask 0xffffffffffffffff set
<div>mlx5: <a href="http://cn053.scarf.rl.ac.uk" target="_blank">cn053.scarf.rl.ac.uk</a>: got completion with error:</div>
<div>00000000 00000000 00000000 00000000</div>
<div>00000000 00000000 00000000 00000000</div>
<div>00000019 00000000 00000000 00000000</div>
<div>00000000 00008813 08027c5f 678857d3</div>
<span>[[55717,1],192][btl_openib_component.c:3645:handle_wc] from cn053 to: cn054 error polling LP CQ with status REMOTE ACCESS ERROR status number 10 for wr_id 3f7e980 opcode 1 vendor error 136 qp_idx 0</span><br>
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<span>The same calculation at the LDA level (without Hubbard U) completed without any problems. </span></div>
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<span>I have attached the pw.x and ph.x input and output files for the DFT + U calculation. Any help to resolve this issue would be very much appreciated.</span></div>
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<span>Many thanks and all the best,</span></div>
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<span>Johannes Meusburger</span></div>
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ISIS/Diamond/University of Exeter</div>
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