<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Thanks for the hint Paolo, so I have to test this.<div class=""><br class=""></div><div class="">Best,</div><div class="">Pascal</div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 19 mai 2022 à 11:43, Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it" class="">paolo.giannozzi@uniud.it</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Maybe it's a problem like this one?<span class="Apple-converted-space"> </span></span><a href="https://gitlab.com/QEF/q-e/-/commit/282890230c35e17df16e088dd51b8e2e943e46fa" style="font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://gitlab.com/QEF/q-e/-/commit/282890230c35e17df16e088dd51b8e2e943e46fa</a><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Paolo</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">On 5/19/22 11:15, pboulet wrote:</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><blockquote type="cite" style="font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Dear all,<br class="">I am facing a strange problem with ph.x. I am running QE 6.6.0.<br class="">I have a hexagonal structure with 9 atoms. Now:<br class="">- When I calculate phonons at any q-points but Gamma, the job runs fine.<br class="">- When I calculate phonons at Gamma without epsil (=.true.), the job runs fine.<br class="">- When I calculate phonons at Gamma with epsil=.true., I encounter a segmentation fault.<br class="">I have run the test for AlAs, the calculation has run fine.<br class="">I have read in a post that it could be due to the size of the problem, but I doubt this is the case here.<br class="">Does anyone have ever encountered such a behavior?<br class="">Here are some technical details:<br class="">QE is compiled with intel/20.0.0, mkl/20.0.0, openMPI/4.0, elpa/2018.11.001, fox/4.1.2, hdf5/1.12.0<br class="">I am running the calculations with USPP and PBE, Ecut=50Ry, and EcutRho=500Ry.<br class="">I have run a very tight optimization: Econv=1e-9, forc_conv=1e-6, conv_thr=1e-12, press_conv_thr=0.01<br class="">The job stops just after the printing of the dielectric matrix in the output file:<br class="">>>><br class="">iter # 15 total cpu time : 1379.5 secs<span class="Apple-converted-space"> </span><a href="http://av.it/" class="">av.it</a><span class="Apple-converted-space"> </span><<a href="http://av.it/" class="">http://av.it</a>>.: 20.2<br class=""> thresh= 1.085E-08 alpha_mix = 0.200 |ddv_scf|^2 = 6.133E-15<br class=""> End of electric fields calculation<br class="">End of electric fields calculation<br class=""> Dielectric constant in cartesian axis<br class=""> ( 99.611956135 0.000000001 0.000000000 )<br class=""> ( 0.000000001 99.611956151 0.000000000 )<br class=""> ( -0.000000000 -0.000000000 46.907611459 )<br class=""><<<<br class="">The xx/yy values seem very high to me… They should be around 55. I do not know the reason. The zz value looks ok. Any idea?<br class="">Here is a small sample of the log file with the error:<br class="">Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))<br class="">==== backtrace (tid: 46520) ====<br class=""> 0 0x0000000000053755 ucs_debug_print_backtrace() /tmp/ucx/1.9.0/system-system/ucx-1.9.0/src/ucs/debug/debug.c:656<br class=""> 1 0x000000000012b231 rml::internal::LocalLOCImpl<8, 32>::get() /nfs/site/proj/openmp/promo/20190814/cet-enabled/tbbmalloc/build/linux_intel64_icc_cc4.4.6_libc2.12_kerne<br class="">l2.6.32_release/../../src/tbbmalloc/frontend.cpp:2229<br class=""> 2 0x000000000012b231 rml::internal::MemoryPool::getFromLLOCache() /nfs/site/proj/openmp/promo/20190814/cet-enabled/tbbmalloc/build/linux_intel64_icc_cc4.4.6_libc2.12_ke<br class="">rnel2.6.32_release/../../src/tbbmalloc/frontend.cpp:2271<br class="">Thank you for your help and time,<br class="">Pascal<br class="">Pascal Boulet<br class="">—<br class="">/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/<br class="">University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE<br class="">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br class="">Email :<span class="Apple-converted-space"> </span><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a><span class="Apple-converted-space"> </span><<a href="mailto:pascal.boulet@univ-amu.fr" class="">mailto:pascal.boulet@univ-amu.fr</a>><br class="">_______________________________________________<br class="">The Quantum ESPRESSO community stands by the Ukrainian<br class="">people and expresses its concerns about the devastating<br class="">effects that the Russian military offensive has on their<br class="">country and on the free and peaceful scientific, cultural,<br class="">and economic cooperation amongst peoples<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></blockquote><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">--<span class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Univ. Udine, via delle Scienze 206, 33100 Udine, Italy</span><br style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Baskerville; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Phone +39-0432-558216, fax +39-0432-558222</span></div></blockquote></div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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