Hi Matthias,<div><br></div><div>Yes it works! I could have sworn that I have set it to unlimited... </div><div><br></div><div>Thanks a lot!</div><div>Bartek</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, August 8, 2020 at 12:24:57 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">Your input runs for me. A reason for weird segmentation faults is often a too small stack size. Check your stack size limit with (bash) “ulimit –s”. If it shows
an integer value then try to set it to unlimited with “ulimit –s unlimited”, since I can reproduce your SIGSEGV after applying ”ulimit –s 100000”.<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">HTH<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"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1f497d">
</span><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"><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 21:37<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Subject:</b> Re: [CP2K:13739] segfault with intel compiler<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Hi Matthias,<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Yes, of course - see the sttachment. As a matter of fact any other input I have tried crashes cp2k at the same place.<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">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<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Cheers,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Bartek<u></u><u></u></p>
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<p class="MsoNormal">On Friday, August 7, 2020 at 4:29:30 PM UTC+2 Matthias Krack wrote:<u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Bartek</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></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?</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Best</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span><u></u><u></u></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></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">
<span><a href data-email-masked rel="nofollow">c...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">c...@googlegroups.com</a></span>>
<b>On Behalf Of </b>sbart<br>
<b>Sent:</b> Freitag, 7. August 2020 16:25<br>
<b>To:</b> cp2k <<span><a href data-email-masked rel="nofollow">c...@googlegroups.com</a></span>><br>
<b>Subject:</b> [CP2K:13737] segfault with intel compiler</span><u></u><u></u></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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<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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<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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<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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<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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<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=1597000491439000&usg=AFQjCNGavcFRkKm_4TyjgRC0yn94Lq_WIA">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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