Hi Matthias,<br /><br /><div>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.</div><div><br /></div><div>Best</div><div>Martin.</div><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dátum: utorok 9. júla 2024, čas: 16:41:40 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;">
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<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">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”.<u></u><u></u></span></p>
<p class="MsoNormal"><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.<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">HTH<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>
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<div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div>
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<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 16:28<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:20430] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K experts,<u></u><u></u></p>
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<div>
<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<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.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I would be grateful for your advices on what should I do in a different way.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Some additional information:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">OS: lubuntu 22.04, quite a standard installation<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">256 GB RAM in the machine<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I attach:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">* a file with my command to the toolchain<u></u><u></u></p>
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<div>
<p class="MsoNormal" style="margin-left:36.0pt">* the arch file local.psmp<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">* output from the command ldd /dalsie/cp2k-2024.1/exe/local/cp2k.popt<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">* cp2k.inp<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">* cp2k.out_v9.1<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">* cp2k.out_v2024.1<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">* stderr_v2024.1<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">If more info is needed from my side, just let me know. Thanks.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Best regards<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Martin Konôpka.<u></u><u></u></p>
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