<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Martin<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">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”.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">CP2K v2024.1 uses much more OpenMP constructs than v9.1 which causes that need for a larger OMP_STACKSIZE.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Martin Konôpka <konopka2010@gmail.com><br> <b>Date: </b>Tuesday, 9 July 2024 at 16:28<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:20430] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K experts,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I would be grateful for your advices on what should I do in a different way.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Some additional information:<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">OS: lubuntu 22.04, quite a standard installation<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">256 GB RAM in the machine<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I attach:<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">* a file with my command to the toolchain<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">* the arch file local.psmp<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">* output from the command ldd /dalsie/cp2k-2024.1/exe/local/cp2k.popt<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">* cp2k.inp<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">* cp2k.out_v9.1<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">* cp2k.out_v2024.1<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">* stderr_v2024.1<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">If more info is needed from my side, just let me know. Thanks.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Martin Konôpka.<o:p></o:p></p> </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="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/d04cd014-76bd-4a28-903a-6ea76b5ab085n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/d04cd014-76bd-4a28-903a-6ea76b5ab085n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </body> </html> <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/ZRAP278MB0827301AD27774CC7C325CA4F4DB2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827301AD27774CC7C325CA4F4DB2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />