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<p>Dear <font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black">
<span style="font-size:12pt;">Elie,</span></font></p>
<p><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;"><br>
</span></font></p>
<p><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;">I have tried to run your test using the latest development version of QE on Gitlab and
it works fine. I run it on my workstation with 4 cores. In your case you have this:</span></font></p>
<p><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;"><br>
</span></font></p>
<p><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;"></p>
<div>Parallel version (MPI & OpenMP), running on 48 processor cores<br>
Number of MPI processes: 24<br>
Threads/MPI process: 2</div>
<br>
</span></font>
<p></p>
<p><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;">So please try to do the following:</span></font></p>
<ol style="margin-bottom: 0px; margin-top: 0px;">
<li><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;">Run the calculation using the latest development version of QE with 48 cores and 48 MPI
processes (i.e. <font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black">
<span style="font-size:12pt;">Threads/MPI process = 1</span></font>)</span></font></li><li><font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt;">If the above test is successful, then try to run with the
<font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black">
<span style="font-size:12pt;">latest development version of QE with 48 cores and 24 MPI processes (i.e.
<font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black">
<span style="font-size:12pt;">Threads/MPI process = 2</span></font>)</span></font></span></font></li></ol>
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<div><font size="3" face="Calibri,Helvetica,sans-serif">Please report what you obtain.</font></div>
<div><font size="3" face="Calibri,Helvetica,sans-serif"><br>
</font></div>
<div><font size="3" face="Calibri,Helvetica,sans-serif">HTH</font></div>
<div><font size="3" face="Calibri,Helvetica,sans-serif"><br>
</font></div>
<div><font size="3" face="Calibri,Helvetica,sans-serif"><span style="font-family: Constantia, "Hoefler Text", serif;">Iurii</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 style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><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="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Friday, June 30, 2023 6:26:17 PM<br>
<b>To:</b> Timrov Iurii; Quantum Espresso users Forum<br>
<b>Subject:</b> Re: Turbo_eels.x crashing for bulk MoS2</font>
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Thank you for your time. Please let me know if you find anything.</div>
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<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I will try QE-7.2 as well.</div>
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<br>
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Regards <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Timrov Iurii <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Friday, June 30, 2023 2:16 PM<br>
<b>To:</b> Elio Physics <elio-physics@live.com>; Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: Turbo_eels.x crashing for bulk MoS2</font>
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<p>Ok thanks! Please try also QE v7.2 just to be sure. <br>
</p>
<p><br>
</p>
<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><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_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Friday, June 30, 2023 6:12:46 PM<br>
<b>To:</b> Quantum Espresso users Forum; Timrov Iurii<br>
<b>Subject:</b> Re: Turbo_eels.x crashing for bulk MoS2</font>
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Dear Iurri,</div>
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<br>
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Thanks for your quick reply. I am using QE-7.1. I am not sure it is related to the version of QE. In any case, I will send through a shared folder the input and output files. Maybe, there is something I missed.</div>
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<br>
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regards <br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt; color:rgb(0,0,0)"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Timrov Iurii via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, June 30, 2023 12:05 PM<br>
<b>To:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Turbo_eels.x crashing for bulk MoS2</font>
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<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">Dear
<span>Elie</span>,</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">Which version of Quantum ESPRESSO are you using? Please try the latest one v7.2. If the problem is still there, please report the input and output files (via a shared folder, not
attachment).</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">Cheers,</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<span style="font-size:12pt; font-family:Cambria,Georgia,serif; color:rgb(128,128,128)">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style="font-size:12pt; font-family:"Times New Roman",Times,serif; color:rgb(128,128,128)"><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"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" data-auth="NotApplicable" 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="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt; color:rgb(0,0,0)"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Elio Physics <Elio-Physics@live.com><br>
<b>Sent:</b> Friday, June 30, 2023 3:59:37 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Turbo_eels.x crashing for bulk MoS2</font>
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<div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear all,</div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error:</div>
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forrtl: severe (174): SIGSEGV, segmentation fault occurred
<div class="x_x_ContentPasted0">Image PC Routine Line Source</div>
<div class="x_x_ContentPasted0">turbo_eels.x 0000000001007713 Unknown Unknown Unknown</div>
<div class="x_x_ContentPasted0">libpthread-2.19.s 00007FFFE4CF0870 Unknown Unknown Unknown</div>
<div class="x_x_ContentPasted0">turbo_eels.x 0000000000A41549 london_module_mp_ 291 mm_dispersion.f90</div>
<div class="x_x_ContentPasted0">turbo_eels.x 000000000069F071 summary_ 266 summary.f90</div>
<div class="x_x_ContentPasted0">turbo_eels.x 00000000005B5F0D init_run_ 75 init_run.f90</div>
<div class="x_x_ContentPasted0">turbo_eels.x 000000000045B329 lr_run_nscf_ 73 lr_run_nscf.f90</div>
<div class="x_x_ContentPasted0">turbo_eels.x 000000000040B920 MAIN__ 92 lr_eels_main.f90</div>
<div class="x_x_ContentPasted0">turbo_eels.x 000000000040B822 Unknown Unknown Unknown</div>
<div class="x_x_ContentPasted0">libc-2.19.so 00007FFFE426FB25 __libc_start_main Unknown Unknown</div>
<div class="x_x_ContentPasted0">turbo_eels.x 000000000040B729 Unknown Unknown Unknown</div>
<br>
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which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem.
<br>
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<br>
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Any help is appreciated</div>
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<br>
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Thanks in advance</div>
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<br>
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Elie Moujaes</div>
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Federal university of Rondonia</div>
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Porto velho</div>
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Brazil <br>
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