<div dir="ltr"><div dir="ltr">On Mon, Jun 17, 2019 at 6:16 PM Sergey Lisenkov <<a href="mailto:proffess@yandex.ru">proffess@yandex.ru</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> I did apply both patches (this one and backports) before compiling. And I don't think ifort 18.0 is "old" intel compiler.</blockquote><div><br></div><div>oh well. Maybe there is some additional problem with the DFT+U case.<br></div><div> <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">On our cluster we have different QE installed. I tried 5.4 version and it works without "segmentation fault" crash.</blockquote><div><br></div><div>the crash happens in the new code writing the xml file. In v.5.4 the xml was different and the code writing it was also different <br></div><div><br></div><div>Paolo</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div></div><div><br></div><div>17.06.2019, 16:50, "Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>:</div><blockquote><div dir="ltr"><div>Please apply the "<a class="gmail-m_-89341329974713841271138d36238eb2c5a89a872aafb80001cb13e884ceec47e3ee98f6fa0f694e69gmail-d-flex gmail-m_-893413299747138412a41f3b5d0cd80c5109296ff4484fbe8b5b374122c5e8f9020706dcd0f220f3f6gmail-flex-items-center" href="https://github.com/QEF/q-e/releases/download/qe-6.4.1/patch_old_intel_to_6.4.1" target="_blank"><span class="gmail-m_-89341329974713841224a7b4c38fdc6868221ca5e3e56177c3dcc38692f3b094e3e1a5ab252f050fd6gmail-pl-2 gmail-m_-8934132997471384129c183a74914b06e175871b676e31b98efae45cfe0a9fa4f51d7faf701d30ee60gmail-flex-auto gmail-m_-893413299747138412136c9f785c0791d1583c44e1a59636376de4c1d247d7416a423be7060fc02d86gmail-min-width-0 gmail-m_-893413299747138412f94a4d9c93abb014842fa2d354edcd072e790fd1033eddf0bc3c37b4ac638ce5gmail-text-bold">patch_old_intel_to_6.4.1</span></a>" file on GitHub. I have the same crash, that disappears after applying the patch (but I do have a really old Intel compiler!) <br></div><div><br></div><div>Paolo<br></div><div><br></div></div><br><div class="gmail-m_-893413299747138412990dff61da1bf26c96b7874e5886d2ddddb5400cc378696a2a2a68d613807c78gmail_quote"><div class="gmail-m_-893413299747138412409424f73590217415708220c1f0eb7d1ce69f9573b50cd3251b7c46389de94bgmail_attr" dir="ltr">On Mon, Jun 17, 2019 at 1:19 PM Sergey Lisenkov <<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a>> wrote:<br></div><blockquote class="gmail-m_-893413299747138412990dff61da1bf26c96b7874e5886d2ddddb5400cc378696a2a2a68d613807c78gmail_quote" style="border-left:1px solid rgb(204,204,204);margin:0px 0px 0px 0.8ex;padding-left:1ex"><div>Hi Paolo,</div><div> </div><div>Attached is my input file, pseudos, and output. I use 6.4.1 (latest) version.</div><div> </div><div>I tried different intel compilers (17.0 - 19.0), different optimization flags, but nothing helped.</div><div> </div><div>Thanks,</div><div> Sergey</div><div> </div><div>17.06.2019, 11:44, "Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>:</div><blockquote><div>Which code version are you using? could you please provide the input?</div> <div><div>On Sat, Jun 15, 2019 at 4:42 PM Sergey Lisenkov <<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a>> wrote:</div><blockquote style="border-left:1px solid rgb(204,204,204);margin:0px 0px 0px 0.8ex;padding-left:1ex">Hello,<br><br>I am getting this segmentation fault error, when pw.x reaches the last point of calculation (scf), writing files into prefix.save directory, only when LDA+U is used.<br><br>I can reproduce this error on different type of computers (sgi hpe or cray xc), intel compiler (17.0 and 18.0). I ran my code in parallel.<br><br>I thought it would be memory issue, but number of kpoints is small (4), and number of cores used is large (so, enough memory).<br><br>Anybody else saw this?<br><br><br>Thanks,<br> Sergey<br><br>==================<br> the Fermi energy is 3.6767 ev<br><br>! total energy = -2615.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">09121470</span> Ry<br> Harris-Foulkes estimate = -2615.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">09121470</span> Ry<br> estimated scf accuracy < 4.1E-11 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = -2207.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">29565403</span> Ry<br> hartree contribution = 1225.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">21145674</span> Ry<br> xc contribution = -443.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">34772677</span> Ry<br> ewald contribution = -887.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">42076673</span> Ry<br> Hubbard energy = 0.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">11953763</span> Ry<br> one-center paw contrib. = -302.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">35806154</span> Ry<br> smearing contrib. (-TS) = 0.<span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">00000000</span> Ry<br><br> total magnetization = 0.00 Bohr mag/cell<br> absolute magnetization = 11.96 Bohr mag/cell<br><br> convergence has been achieved in 14 iterations<br><br> Writing output data file mof.save/<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">00000000044</span>F705D Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">0000000004314</span>C10 Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">0000000000983</span>C57 Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">000000000054</span>A7A0 Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">0000000000545336</span> Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">00000000005877</span>D3 Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">0000000000401567</span> Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">00000000004013</span>BE Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">00000000045</span>CEBF1 Unknown Unknown Unknown<br>pw641.x2 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">000000000040123</span>D Unknown Unknown Unknown<br>[NID 00016] <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">2019-06-15 08</span>:37:28 Apid <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">41484316</span>: initiated application termination<br>Application <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">41484316</span> exit codes: 174<br><br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br><br>--<div><div><div><div><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">+39-0432-558216</span>, fax <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">+39-0432-558222</span><br> </div></div></div></div></div> ,<p>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></blockquote></blockquote></div><br clear="all"><br>-- <br><div class="gmail-m_-893413299747138412e1d38c8ade1c674c7b90783c258010cfb30df4607e362d32a5e14865f204c094gmail_signature" dir="ltr"><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 <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">+39-0432-558216</span>, fax <span class="gmail-m_-893413299747138412177d5a4333ac019606de889e143743a1wmi-callto">+39-0432-558222</span><br><br></div></div></div></div></div>
</blockquote></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></div>