[CP2K-user] segfault with intel compiler

[sbart]

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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