Exited with exit code 1

[Cristiana Passiu]

Dear all,
I'm trying to run a calculation to obtain the HOMO-LUMO gap in a ZrO2 
system, but the job stopped running with the messages reported below. Do 
you know what they mean? I attached also my input.

Many thanks,
Cristiana

"Exited with exit code 1.


Resource usage summary:


    CPU time :               32.31 sec.

    Max Memory :             2127 MB

    Average Memory :         2026.00 MB

    Total Requested Memory : 16384.00 MB

    Delta Memory :           14257.00 MB

    (Delta: the difference between Total Requested Memory and Max Memory.)

    Max Processes :          19

    Max Threads :            52


The output (if any) follows:



Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


Backtrace for this error:


Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


Backtrace for this error:


Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


Backtrace for this error:


Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.


--------------------------------------------------------------------------

mpirun has exited due to process rank 4 with PID 30274 on

node e3221 exiting improperly. There are two reasons this could occur:


1. this process did not call "init" before exiting, but others in

the job did. This can cause a job to hang indefinitely while it waits

for all processes to call "init". By rule, if one process calls "init",

then ALL processes must call "init" prior to termination.


2. this process called "init", but exited without calling "finalize".

By rule, all processes that call "init" MUST call "finalize" prior to

exiting or it will be considered an "abnormal termination"


This may have caused other processes in the application to be

terminated by signals sent by mpirun (as reported here).

--------------------------------------------------------------------------"


I also obtained a series of files called "zirconia_localLog_p*.out", whose 
content is as follows:


" *** Local logger file of MPI task 5 in communicator 0 ***

 *** PID      = 30275

 *** Hostname = e3221 

                                                                           
                                                                  

 ===== Routine Calling Stack ===== 


            8 integrate_four_center

            7 hfx_ks_matrix

            6 qs_ks_build_kohn_sham_matrix

            5 qs_ks_update_qs_env

            4 init_scf_loop

            3 scf_env_do_scf

            2 qs_energies_scf

            1 CP2K

zirconia_localLog_p5.out (END)  "




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&GLOBAL
  PROJECT zirconia        
   RUN_TYPE ENERGY       
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT	! external data-files for basis-set, pseudo-potentials and wave-function to restart from
   BASIS_SET_FILE_NAME ./basis
   POTENTIAL_FILE_NAME ./potentials
   RESTART_FILE_NAME   ./pbe-RESTART.wfn
   
    &MGRID              
      CUTOFF 400        
    &END MGRID          
    
    &PRINT              ! HOMO-LUMO gap
       &MO_CUBES
       WRITE_CUBE .FALSE.
       NHOMO 1            
       NLUMO 1            
       &END
    &END
    
    &SCF                   
      EPS_SCF 1.0E-6        
      SCF_GUESS RESTART    ! restart from an external wave-function
      MAX_SCF 40
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END
      &OT
         PRECONDITIONER FULL_ALL
         ENERGY_GAP 0.01
      &END OT
    &END SCF
    
    &XC                       ! electronic exchange  
      &XC_FUNCTIONAL          
         &PBE                 
           SCALE_X 0.792
           SCALE_C 1.0
         &END
         &PBE_HOLE_T_C_LR
           SCALE_X 0.208       
           CUTOFF_RADIUS 3.5  
         &END
      &END XC_FUNCTIONAL
      &HF
        FRACTION 0.208         
        &SCREENING            
          EPS_SCHWARZ 1.0E-6
          SCREEN_ON_INITIAL_P TRUE  
        &END                        
        &MEMORY
          MAX_MEMORY 800           
        &END
        &INTERACTION_POTENTIAL      
          POTENTIAL_TYPE TRUNCATED 
          CUTOFF_RADIUS 3.5         
          T_C_G_DATA ./t_c_g.dat    ! external file with parameters needed to truncate the potential
        &END
      &END HF
     &END XC
  &END DFT
  &SUBSYS
    &CELL
       ABC 7.28 7.28 10.54    ! zirconia crystal unit cell
    &END CELL
    &COORD
    @INCLUDE 'zirconia.coord'
    &END COORD
    &KIND O                          ! external basis and pseudo-potentials for Zr and O 
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Zr
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q12
    &END KIND
  &END SUBSYS
&END FORCE_EVAL