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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Bartek<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>sbart<br>
<b>Sent:</b> Freitag, 7. August 2020 16:25<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:13737] segfault with intel compiler<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hello,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> SCF PARAMETERS Density guess: RESTART<o:p></o:p></p>
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<p class="MsoNormal"> --------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal"> max_scf: 200<o:p></o:p></p>
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<p class="MsoNormal"> max_scf_history: 0<o:p></o:p></p>
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<p class="MsoNormal"> max_diis: 4<o:p></o:p></p>
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<p class="MsoNormal"> --------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal"> eps_scf: 1.00E-06<o:p></o:p></p>
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<p class="MsoNormal"> eps_scf_history: 0.00E+00<o:p></o:p></p>
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<p class="MsoNormal"> eps_diis: 1.00E-01<o:p></o:p></p>
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<p class="MsoNormal"> eps_eigval: 1.00E-05<o:p></o:p></p>
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<p class="MsoNormal"> --------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal"> level_shift [a.u.]: 0.00<o:p></o:p></p>
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<p class="MsoNormal"> added MOs 200 0<o:p></o:p></p>
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<p class="MsoNormal"> --------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal"> Mixing method: BROYDEN_MIXING<o:p></o:p></p>
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<p class="MsoNormal"> charge density mixing in g-space<o:p></o:p></p>
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<p class="MsoNormal"> --------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal"> Smear method: FERMI_DIRAC<o:p></o:p></p>
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<p class="MsoNormal"> Electronic temperature [K]: 300.0<o:p></o:p></p>
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<p class="MsoNormal"> Electronic temperature [a.u.]: 9.50E-04<o:p></o:p></p>
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<p class="MsoNormal"> Accuracy threshold: 1.00E-10<o:p></o:p></p>
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<p class="MsoNormal"> --------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal"> No outer SCF<o:p></o:p></p>
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<p class="MsoNormal">forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></p>
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<p class="MsoNormal">Image PC Routine Line Source<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000009827643 Unknown Unknown Unknown<o:p></o:p></p>
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<p class="MsoNormal">libpthread-2.30.s 00007F39A2BBD020 Unknown Unknown Unknown<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000002DDFA4A cp_array_sort_mp_ 42 cp_array_sort.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000002C6A5D4 pw_grids_mp_pw_gr 1817 pw_grids.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000002C606F8 pw_grids_mp_pw_gr 620 pw_grids.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000002C5FCD7 pw_grids_mp_pw_gr 427 pw_grids.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 000000000163DAA0 pw_env_methods_mp 404 pw_env_methods.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000000CDCA97 qs_environment_me 248 qs_environment_methods.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000000CDAE46 qs_environment_me 156 qs_environment_methods.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 00000000013813B7 qs_environment_mp 1596 qs_environment.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000001389570 qs_environment_mp 370 qs_environment.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000000A096A6 f77_interface_mp_ 785 f77_interface.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000000652A8E cp2k_runs_mp_run_ 276 cp2k_runs.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000000643102 MAIN__ 335 cp2k.F<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 0000000000642242 Unknown Unknown Unknown<o:p></o:p></p>
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<p class="MsoNormal">libc-2.30.so 00007F39A22AFE0B __libc_start_main Unknown Unknown<o:p></o:p></p>
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<p class="MsoNormal">cp2k.psmp 000000000064212A Unknown Unknown Unknown<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">How can I trace where the problem is?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks in advance,<o:p></o:p></p>
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<p class="MsoNormal">Bartek<o:p></o:p></p>
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