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<p>Dear Johannes,</p>
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<p>Can you share your input and output files again: please put them on Google Drive and send the link. Which version of QE and compiler do you use?</p>
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<p>Greetings,</p>
<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Johannes Meusburger - STFC UKRI <Johannes.Meusburger@stfc.ac.uk><br>
<b>Sent:</b> Thursday, November 25, 2021 10:23:53 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode</font>
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Dear all,</div>
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<br>
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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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<br>
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All the best and many thanks,</div>
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Johannes</div>
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<span style="background-color:rgb(255, 255, 255);display:inline !important">ISIS/Diamond/University of Exeter</span><br>
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<div id="divRplyFwdMsg" 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 <users@lists.quantum-espresso.org><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: cn053.scarf.rl.ac.uk: 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><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><br>
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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><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Johannes Meusburger</span></div>
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ISIS/Diamond/University of Exeter</div>
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