<div>Dear Matthias,</div><div><br /></div><div>You are right! The <span lang="EN-US" style="font-size: 11pt;">“ulimit -s unlimited” command did it!</span></div><div><span lang="EN-US" style="font-size: 11pt;">First I did not use it because the man 2 ulimit page says</span></div><div><span lang="EN-US" style="font-size: 11pt;">“</span>Unimplemented system calls<span lang="EN-US" style="font-size: 11pt;">”</span></div><div><span lang="EN-US" style="font-size: 11pt;">and I got confused. Still, it helped now and the speed of the exectutable is about the same as of the CP2K 9.1.</span></div><div><span lang="EN-US" style="font-size: 11pt;">Great thanks!</span></div><div><span lang="EN-US" style="font-size: 11pt;"><br /></span></div><div><span lang="EN-US" style="font-size: 11pt;">Martin<br /></span></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dátum: utorok 9. júla 2024, čas: 17:35:03 UTC+2, odosielateľ: Krack Matthias<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Hi Martin<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The new Intel Fortran compiler ifx (instead of the “classic” ifort) is not yet working with CP2K (see <a href="https://github.com/cp2k/cp2k/pull/3479" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=sk&q=https://github.com/cp2k/cp2k/pull/3479&source=gmail&ust=1720631182024000&usg=AOvVaw2a544xcB4EDmCBS3oVfIJd">this issue</a>, icx/ifort works but not icx/ifx). We hope that an upcoming oneAPI release (after 2024.2.0) will resolve the ICE.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I still suspect some kind of memory problem (“ulimit -s unlimited” is set?) in your case.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Martin Konôpka <<a href data-email-masked rel="nofollow">konop...@gmail.com</a>><br> <b>Date: </b>Tuesday, 9 July 2024 at 17:14<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:20432] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Hi Matthias,<u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thanks. Unfortunately, the job crashes quite in the same way also after I have set the OMP_STACKSIZE variable as you suggested. I think I will try to use the non-classic intel compilers (although I have no idea about differences) and perhaps will omit some libraries from the built.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Martin.<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Dátum: utorok 9. júla 2024, čas: 16:41:40 UTC+2, odosielateľ: Krack Matthias<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi Martin</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">It seems that you are using the default OMP_STACKSIZE. I suggest to increase that value to at least 16M or more, e.g. by using “export OMP_STACKSIZE=64M”.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">CP2K v2024.1 uses much more OpenMP constructs than v9.1 which causes that need for a larger OMP_STACKSIZE.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">HTH</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> </div> </div> <div> <div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Martin Konôpka <<span><a href data-email-masked rel="nofollow">konop...@gmail.com</a></span>><br> <b>Date: </b>Tuesday, 9 July 2024 at 16:28<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:20430] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Dear CP2K experts,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> I compiled CP2K 2024.1 with Intel OneAPI tools, using the CP2K toolchain. (I acknowledge that the toolchain is now quite easily usable compared to those some years ago. I prefer to use the toolchain for it provides flexibility.) Resulting executable cp2k.popt passed successfully a test with the PBE functional. However, it crashed upon a segmentation fault when I used PBE0 with the TC-LRC and ADMM techniques. The same input file (an oxygen atom) was processed cleanly on the same machine using CP2K 9.1 installed through the OS package manager . For each of the tests I cautiously set the environments so that v9.1 used the "factory" tools (installed with the ubuntu apt tool) and v2024.1 used the Intel tools from /opt/intel/oneapi.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> I would be grateful for your advices on what should I do in a different way.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Some additional information:<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> OS: lubuntu 22.04, quite a standard installation<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> 256 GB RAM in the machine<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> I attach:<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> * a file with my command to the toolchain<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> * the arch file local.psmp<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> * output from the command ldd /dalsie/cp2k-2024.1/exe/local/cp2k.popt<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> * cp2k.inp<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> * cp2k.out_v9.1<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> * cp2k.out_v2024.1<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> * stderr_v2024.1<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> If more info is needed from my side, just let me know. Thanks.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Best regards<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Martin Konôpka.<u></u><u></u></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d04cd014-76bd-4a28-903a-6ea76b5ab085n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=sk&q=https://groups.google.com/d/msgid/cp2k/d04cd014-76bd-4a28-903a-6ea76b5ab085n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1720631182025000&usg=AOvVaw2ZDahpWxap0Q4zGe3kjlyU"> https://groups.google.com/d/msgid/cp2k/d04cd014-76bd-4a28-903a-6ea76b5ab085n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </div> </blockquote> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></p></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b87b83d9-857a-4425-8be1-1a2e79468a04n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=sk&q=https://groups.google.com/d/msgid/cp2k/b87b83d9-857a-4425-8be1-1a2e79468a04n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1720631182025000&usg=AOvVaw1qKLiuXrj_rN8NFVf7fxBq"> https://groups.google.com/d/msgid/cp2k/b87b83d9-857a-4425-8be1-1a2e79468a04n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/40ebcf5b-2880-40f8-a835-9e8b2427eb79n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/40ebcf5b-2880-40f8-a835-9e8b2427eb79n%40googlegroups.com</a>.<br />