Hi Matthias,<div><br></div><div>Yes, of course - see the sttachment. As a matter of fact any other input I have tried crashes cp2k at the same place.</div><div><br></div><div>In the meantime I have tried linking against different fft library, compile a single threaded version (without -fopenmp) and different MKL threads - no difference. I am now trying compiling on a different cluster - will let you know</div><div><br></div><div>Cheers,</div><div>Bartek<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 7, 2020 at 4:29:30 PM UTC+2 Matthias Krack wrote:<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 style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Bartek<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Could you provide the input which shows the error?<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>On Behalf Of </b>sbart<br>
<b>Sent:</b> Freitag, 7. August 2020 16:25<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:13737] segfault with intel compiler<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Hello,<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">I am failing to get a working executable with the intel compiler. I am trying to use the minimal configuration from the arch subdirectory and building the psmp vesrion. The compilation completes without any error, and I am getting the cp2k.psmp
binary, however it always segfaults at the very beginning:<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"> SCF PARAMETERS Density guess: RESTART<u></u><u></u></p>
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<p class="MsoNormal"> --------------------------------------------------------<u></u><u></u></p>
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<p class="MsoNormal"> max_scf: 200<u></u><u></u></p>
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<p class="MsoNormal"> max_scf_history: 0<u></u><u></u></p>
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<p class="MsoNormal"> max_diis: 4<u></u><u></u></p>
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<p class="MsoNormal"> --------------------------------------------------------<u></u><u></u></p>
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<div>
<p class="MsoNormal"> eps_scf: 1.00E-06<u></u><u></u></p>
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<p class="MsoNormal"> eps_scf_history: 0.00E+00<u></u><u></u></p>
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<div>
<p class="MsoNormal"> eps_diis: 1.00E-01<u></u><u></u></p>
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<p class="MsoNormal"> eps_eigval: 1.00E-05<u></u><u></u></p>
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<div>
<p class="MsoNormal"> --------------------------------------------------------<u></u><u></u></p>
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<p class="MsoNormal"> level_shift [a.u.]: 0.00<u></u><u></u></p>
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<p class="MsoNormal"> added MOs 200 0<u></u><u></u></p>
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<div>
<p class="MsoNormal"> --------------------------------------------------------<u></u><u></u></p>
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<p class="MsoNormal"> Mixing method: BROYDEN_MIXING<u></u><u></u></p>
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<p class="MsoNormal"> charge density mixing in g-space<u></u><u></u></p>
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<p class="MsoNormal"> --------------------------------------------------------<u></u><u></u></p>
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<p class="MsoNormal"> Smear method: FERMI_DIRAC<u></u><u></u></p>
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<p class="MsoNormal"> Electronic temperature [K]: 300.0<u></u><u></u></p>
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<p class="MsoNormal"> Electronic temperature [a.u.]: 9.50E-04<u></u><u></u></p>
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<p class="MsoNormal"> Accuracy threshold: 1.00E-10<u></u><u></u></p>
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<p class="MsoNormal"> --------------------------------------------------------<u></u><u></u></p>
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<p class="MsoNormal"> No outer SCF<u></u><u></u></p>
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<p class="MsoNormal">forrtl: severe (174): SIGSEGV, segmentation fault occurred<u></u><u></u></p>
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<p class="MsoNormal">Image PC Routine Line Source<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000009827643 Unknown Unknown Unknown<u></u><u></u></p>
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<p class="MsoNormal">libpthread-2.30.s 00007F39A2BBD020 Unknown Unknown Unknown<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000002DDFA4A cp_array_sort_mp_ 42 cp_array_sort.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000002C6A5D4 pw_grids_mp_pw_gr 1817 pw_grids.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000002C606F8 pw_grids_mp_pw_gr 620 pw_grids.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000002C5FCD7 pw_grids_mp_pw_gr 427 pw_grids.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 000000000163DAA0 pw_env_methods_mp 404 pw_env_methods.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000000CDCA97 qs_environment_me 248 qs_environment_methods.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000000CDAE46 qs_environment_me 156 qs_environment_methods.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 00000000013813B7 qs_environment_mp 1596 qs_environment.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000001389570 qs_environment_mp 370 qs_environment.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000000A096A6 f77_interface_mp_ 785 f77_interface.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000000652A8E cp2k_runs_mp_run_ 276 cp2k_runs.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000000643102 MAIN__ 335 cp2k.F<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 0000000000642242 Unknown Unknown Unknown<u></u><u></u></p>
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<div>
<p class="MsoNormal"><a href="http://libc-2.30.so" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://libc-2.30.so&source=gmail&ust=1596914479802000&usg=AFQjCNFddg4uZcOmN_YERfWrAqsMvSwNjg">libc-2.30.so</a> 00007F39A22AFE0B __libc_start_main Unknown Unknown<u></u><u></u></p>
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<p class="MsoNormal">cp2k.psmp 000000000064212A Unknown Unknown Unknown<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">This happens regardless of the number of nodes and mpi processes requested - even if I only run a single CPU job. The same input works well with the cp2k.ssmp binary from the github.<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">So far I have tried to drop -xHost parameter, and lower the optimization to -O0 - without success. <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">How can I trace where the problem is?<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Thanks in advance,<u></u><u></u></p>
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<p class="MsoNormal">Bartek<u></u><u></u></p>
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</blockquote></div>