[CP2K-user] [CP2K:16919] segmentation fault with intel compiler

[Geng Sun]

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




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