<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="#954F72" style="word-wrap:break-word"> <div class="WordSection1"> Hi Matthias, Thank you very much, Yes, setting OMP_STACKSIZE=64M works Best, Geng <o:p> </o:p> Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986"> Mail</a> for Windows <o:p> </o:p> </div> <hr style="display:inline-block;width:98%" tabindex="-1"> <div id="divRplyFwdMsg" dir="ltr">From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Krack Matthias (PSI) <matthias.krack@psi.ch> Sent: Saturday, May 7, 2022 9:15:12 PM To: cp2k@googlegroups.com <cp2k@googlegroups.com> Subject: [CP2K:16920] AW: segmentation fault with intel compiler <div> </div> </div> <style>  </style> <div lang="DE" link="blue" vlink="#954F72" style="word-wrap:break-word"> <div class="x_WordSection1"> Hello Try to set OMP_STACKSIZE=16M HTH Matthias <div> <div style="border:none; border-top:solid #E1E1E1 1.0pt; padding:3.0pt 0cm 0cm 0cm"> Von: cp2k@googlegroups.com <cp2k@googlegroups.com> Im Auftrag von Geng Sun Gesendet: Samstag, 7. Mai 2022 14:56 An: cp2k@googlegroups.com Betreff: [CP2K:16919] segmentation fault with intel compiler </div> </div> Hi I’m trying to install the CP2K/v9.1 with intel compiler, I am using the provide ARCH file “Linux-x86-64-intel-minimal.psmp.” Without any modification on the arch file, the compilation went very well. However, when I tried to submit a job with the compiled CP2K binary, I got an segmentation fault like below. I’m pretty sure that the input files for the job is correct since it can run smoothly on another computer. I tried a few versions of intel compiler, including 18.04, 2020.4 and 2022.1.1. None of them works for me. Is there any suggestions on how to fix this? Thank you very much in advance. Best, Geng forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source cp2k.psmp 0000000009771C2D Unknown Unknown Unknown libpthread-2.17.s 00007F4BE7912630 Unknown Unknown Unknown cp2k.psmp 0000000002CF9C30 realspace_grid_ty 1135 realspace_grid_types.F libiomp5.so 00007F4BE7309A43 __kmp_invoke_micr Unknown Unknown libiomp5.so 00007F4BE72CD2C6 __kmp_fork_call Unknown Unknown libiomp5.so 00007F4BE728CBB0 __kmpc_fork_call Unknown Unknown cp2k.psmp 0000000002CF3288 realspace_grid_ty 1126 realspace_grid_types.F cp2k.psmp 0000000002CEE64F realspace_grid_ty 711 realspace_grid_types.F cp2k.psmp 000000000100B7A9 qs_collocate_dens 966 qs_collocate_density.F cp2k.psmp 0000000001340550 qs_update_s_mstru 108 qs_update_s_mstruct.F cp2k.psmp 0000000001050BAA qs_energy_init_mp 311 qs_energy_init.F cp2k.psmp 00000000010540F0 qs_energy_init_mp 108 qs_energy_init.F cp2k.psmp 000000000104FA52 qs_energy_mp_qs_e 84 qs_energy.F cp2k.psmp 0000000001083216 qs_force_mp_qs_fo 212 qs_force.F cp2k.psmp 0000000001081627 qs_force_mp_qs_ca 117 qs_force.F cp2k.psmp 0000000000C9DDF7 force_env_methods 271 force_env_methods.F cp2k.psmp 00000000007559DD cp_eval_at_ 146 gopt_f77_methods.F cp2k.psmp 000000000074ECE5 cp_lbfgs_optimize 650 cp_lbfgs_optimizer_gopt.F cp2k.psmp 000000000074A3DC cp_lbfgs_optimize 840 cp_lbfgs_optimizer_gopt.F cp2k.psmp 00000000007473EB cp_lbfgs_geo_mp_g 136 cp_lbfgs_geo.F cp2k.psmp 00000000007541EA geo_opt_mp_cp_geo 182 geo_opt.F cp2k.psmp 000000000066AD19 cp2k_runs_mp_run_ 365 cp2k_runs.F cp2k.psmp 00000000006617DC MAIN__ 387 cp2k.F cp2k.psmp 000000000066091E Unknown Unknown Unknown libc-2.17.so 00007F4BE6E72555 __libc_start_main Unknown Unknown cp2k.psmp 0000000000660829 Unknown Unknown Unknown Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986"> Mail</a> for Windows -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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