[CP2K-user] [CP2K:13737] segfault with intel compiler

[sbart]

Hi Matthias,

Yes, of course - see the sttachment. As a matter of fact any other input I 
have tried crashes cp2k at the same place.

In the meantime I have tried linking against different fft library, compile 
a single threaded version (without -fopenmp) and different MKL threads - no 
difference. I am now trying compiling on a different cluster - will let you 
know

Cheers,
Bartek

On Friday, August 7, 2020 at 4:29:30 PM UTC+2 Matthias Krack wrote:

> Hi Bartek
>
>  
>
> Could you provide the input which shows the error?
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *
> sbart
> *Sent:* Freitag, 7. August 2020 16:25
> *To:* cp2k <c... at googlegroups.com>
> *Subject:* [CP2K:13737] segfault with intel compiler
>
>  
>
> Hello,
>
>  
>
> 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:
>
>  
>
>  SCF PARAMETERS         Density guess:                                  
>  RESTART
>
>                         
> --------------------------------------------------------
>
>                         max_scf:                                          
>    200
>
>                         max_scf_history:                                  
>      0
>
>                         max_diis:                                          
>     4
>
>                         
> --------------------------------------------------------
>
>                         eps_scf:                                        
> 1.00E-06
>
>                         eps_scf_history:                                
> 0.00E+00
>
>                         eps_diis:                                      
>  1.00E-01
>
>                         eps_eigval:                                    
>  1.00E-05
>
>                         
> --------------------------------------------------------
>
>                         level_shift [a.u.]:                                
>  0.00
>
>                         added MOs                                      
>  200    0
>
>                         
> --------------------------------------------------------
>
>                         Mixing method:                            
> BROYDEN_MIXING
>
>                                                 charge density mixing in 
> g-space
>
>                         
> --------------------------------------------------------
>
>                         Smear method:                                
> FERMI_DIRAC
>
>                         Electronic temperature [K]:                        
> 300.0
>
>                         Electronic temperature [a.u.]:                  
> 9.50E-04
>
>                         Accuracy threshold:                            
>  1.00E-10
>
>                         
> --------------------------------------------------------
>
>                         No outer SCF
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Image              PC                Routine            Line        Source
>
> cp2k.psmp          0000000009827643  Unknown               Unknown  Unknown
>
> libpthread-2.30.s  00007F39A2BBD020  Unknown               Unknown  Unknown
>
> cp2k.psmp          0000000002DDFA4A  cp_array_sort_mp_          42  
> cp_array_sort.F
>
> cp2k.psmp          0000000002C6A5D4  pw_grids_mp_pw_gr        1817  
> pw_grids.F
>
> cp2k.psmp          0000000002C606F8  pw_grids_mp_pw_gr         620  
> pw_grids.F
>
> cp2k.psmp          0000000002C5FCD7  pw_grids_mp_pw_gr         427  
> pw_grids.F
>
> cp2k.psmp          000000000163DAA0  pw_env_methods_mp         404  
> pw_env_methods.F
>
> cp2k.psmp          0000000000CDCA97  qs_environment_me         248  
> qs_environment_methods.F
>
> cp2k.psmp          0000000000CDAE46  qs_environment_me         156  
> qs_environment_methods.F
>
> cp2k.psmp          00000000013813B7  qs_environment_mp        1596  
> qs_environment.F
>
> cp2k.psmp          0000000001389570  qs_environment_mp         370  
> qs_environment.F
>
> cp2k.psmp          0000000000A096A6  f77_interface_mp_         785  
> f77_interface.F
>
> cp2k.psmp          0000000000652A8E  cp2k_runs_mp_run_         276  
> cp2k_runs.F
>
> cp2k.psmp          0000000000643102  MAIN__                    335  cp2k.F
>
> cp2k.psmp          0000000000642242  Unknown               Unknown  Unknown
>
> libc-2.30.so       00007F39A22AFE0B  __libc_start_main     Unknown  
> Unknown
>
> cp2k.psmp          000000000064212A  Unknown               Unknown  Unknown
>
>  
>
> 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.
>
>  
>
> So far I have tried to drop -xHost parameter, and lower the optimization 
> to -O0 - without success. 
>
>  
>
> How can I trace where the problem is?
>
>  
>
> Thanks in advance,
>
> Bartek
>
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