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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hello<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Try to set OMP_STACKSIZE=16M<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp2k@googlegroups.com <cp2k@googlegroups.com>
<b>Im Auftrag von </b>Geng Sun<br>
<b>Gesendet:</b> Samstag, 7. Mai 2022 14:56<br>
<b>An:</b> cp2k@googlegroups.com<br>
<b>Betreff:</b> [CP2K:16919] segmentation fault with intel compiler<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">I’m trying to install the CP2K/v9.1 with intel compiler,
<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">I am using the provide ARCH file “Linux-x86-64-intel-minimal.psmp.”<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">Without any modification on the arch file, the compilation went very well.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">However, when I tried to submit a job with the compiled CP2K binary, I got an segmentation fault like below.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">I’m pretty sure that the input files for the job is correct since it can run smoothly on another computer.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">I tried a few versions of intel compiler, including 18.04, 2020.4 and 2022.1.1. None of them works for me.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">Is there any suggestions on how to fix this?<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">Thank you very much in advance.<br>
Best,<br>
Geng<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">Image PC Routine Line Source<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000009771C2D Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">libpthread-2.17.s 00007F4BE7912630 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000002CF9C30 realspace_grid_ty 1135 realspace_grid_types.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">libiomp5.so 00007F4BE7309A43 __kmp_invoke_micr Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">libiomp5.so 00007F4BE72CD2C6 __kmp_fork_call Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">libiomp5.so 00007F4BE728CBB0 __kmpc_fork_call Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000002CF3288 realspace_grid_ty 1126 realspace_grid_types.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000002CEE64F realspace_grid_ty 711 realspace_grid_types.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 000000000100B7A9 qs_collocate_dens 966 qs_collocate_density.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000001340550 qs_update_s_mstru 108 qs_update_s_mstruct.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000001050BAA qs_energy_init_mp 311 qs_energy_init.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 00000000010540F0 qs_energy_init_mp 108 qs_energy_init.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 000000000104FA52 qs_energy_mp_qs_e 84 qs_energy.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000001083216 qs_force_mp_qs_fo 212 qs_force.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000001081627 qs_force_mp_qs_ca 117 qs_force.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000000C9DDF7 force_env_methods 271 force_env_methods.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 00000000007559DD cp_eval_at_ 146 gopt_f77_methods.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 000000000074ECE5 cp_lbfgs_optimize 650 cp_lbfgs_optimizer_gopt.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 000000000074A3DC cp_lbfgs_optimize 840 cp_lbfgs_optimizer_gopt.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 00000000007473EB cp_lbfgs_geo_mp_g 136 cp_lbfgs_geo.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 00000000007541EA geo_opt_mp_cp_geo 182 geo_opt.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 000000000066AD19 cp2k_runs_mp_run_ 365 cp2k_runs.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 00000000006617DC MAIN__ 387 cp2k.F<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 000000000066091E Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">libc-2.17.so 00007F4BE6E72555 __libc_start_main Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">cp2k.psmp 0000000000660829 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><span lang="EN-US"><o:p> </o:p></span></p>
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