[CP2K-user] [CP2K:16922] Re: segmentation fault with intel compiler

[Matthias Krack]

Hi Geng

try to set OMP_STACKSIZE=16M

HTH

Matthias

On Saturday, May 7, 2022 at 2:56:29 PM UTC+2 Geng Sun wrote:

> 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 Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for 
> Windows
>
>  
>

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