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Dear Iurii,</div>
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Thank you so much for your help. I have restarted the calculation and it finally finished! Regarding the time limit it is usually 5 days for the cluster I am using, but I have never requested that many nodes, so there might be a shorter time limit for such
computational expensive calculations, so this might be a possibility and I will ask our system administrator about it. Once more thank you so much for all of your help and the fantastic work on the hp.x code!</div>
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<br>
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Best wishes,</div>
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<br>
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Johannes</div>
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<br>
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<span style="margin:0px;font-size:12pt;color:black;background-color:rgb(255, 255, 255)">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> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Thursday, November 25, 2021 11:42 AM<br>
<b>To:</b> Meusburger, Johannes (SDC,RAL,ISIS) <Johannes.Meusburger@stfc.ac.uk>; Iurii TIMROV <iurii.timrov@epfl.ch>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode</font>
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<p>I forgot to tell that when you restart the DFPT+U code you should specify <span>
<br>
</span></p>
<p><span><br>
</span></p>
<p><span><span style="color:rgb(255,0,0)">read_dns_bare = </span><span style="color:rgb(255,0,0)">.true.</span></span></p>
<p><span><br>
</span></p>
<p><span></p>
<div> If .true. the PH code tries to read three files in the DFPT+U<br>
calculation: dns_orth, dns_bare, d2ns_bare.<br>
dns_orth and dns_bare are the first-order variations of<br>
the occupation matrix, while d2ns_bare is the second-order<br>
variation of the occupation matrix. These matrices are<br>
computed only once during the DFPT+U calculation. However,<br>
their calculation (especially of d2ns_bare) is computationally<br>
expensive, this is why they are written to file and then can be<br>
read (e.g. for restart) in order to save time.</div>
<br>
</span>
<p></p>
<p><span></span>Iurii<br>
</p>
<p><br>
</p>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, November 25, 2021 12:35:23 PM<br>
<b>To:</b> Johannes Meusburger - STFC UKRI; 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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<p>Dear Johannes,</p>
<p><br>
</p>
<p>I do not find anything strange in your input files.</p>
<p><br>
</p>
<p>Your calculation took 1 day and 14 hours to compute the second bare derivative of the occupation matrix, which is known to be a bottleneck of DFPT+U. Then, the code arrived to
<br>
</p>
<p><span>Representation # 115 mode # 117</span></p>
<p>while in total you have 213 <span>irreducible representations</span>. So maybe you have a 2-days time limit and hence the phonon code was just stopped because you have hit the time limit on the cluster? Can you try to restart the calculation?</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Johannes Meusburger - STFC UKRI <Johannes.Meusburger@stfc.ac.uk><br>
<b>Sent:</b> Thursday, November 25, 2021 11:20:44 AM<br>
<b>To:</b> Iurii TIMROV; 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 Iurii,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I have uploaded the files to <a href="https://drive.google.com/drive/folders/1lovw14SlqeV8C9gFeUfhl4GfcVRhXcWT?usp=sharing">https://drive.google.com/drive/folders/1lovw14SlqeV8C9gFeUfhl4GfcVRhXcWT?usp=sharing</a> and am using Quantum ESPRESSO 6.7 and GCC 8.3
as compiler.</div>
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<br>
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Many thanks for your help and all the best,</div>
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Johannes</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, November 25, 2021 9:34 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode</font>
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<p>Dear Johannes,</p>
<p><br>
</p>
<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>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><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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<div>
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Dear all,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I just wanted to ask if anyone knows why my calculation keeps on crashing at the same mode and could suggest a solution.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
All the best and many thanks,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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Johannes</div>
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<br>
</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="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>The same calculation at the LDA level (without Hubbard U) completed without any problems. </span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Many thanks and all the best,</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
ISIS/Diamond/University of Exeter</div>
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<br>
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