[CP2K-user] Error in MPI when running a QMMM simulation

[Tianshu Jiang]

Hi everyone in cp2k community,

I'm using cp2k4.1 to run a QMMM calculation, but the strange thing is that 
different result emerged under 1 message passing process and 
72 message passing processes situation. I run same example using 1 core and 
72 cores simultaneously. But after 2000 steps, the program 
crashed in 72 cores' simulation. And the error report says
#2  0x2AD0BBB5A24F
#3  0xAC14E1 in __input_cp2k_restarts_util_MOD_section_velocity_val_set
#0  0x2AF10E6856F7
#2  0x2B0AD401624F
#3  0xAC14E1 in __input_cp2k_restarts_util_MOD_section_velocity_val_set
#3  0xAC14E1 in __input_cp2k_restarts_util_MOD_section_velocity_val_set
#2  0x2AF10F55924F
#4  0x9EE04F in __input_restart_force_eval_MOD_update_subsys
#4  0x9EE04F in __input_restart_force_eval_MOD_update_subsys
#4  0x9EE04F in __input_restart_force_eval_MOD_update_subsys
#0  0x2B06FD3176F7
#2  0x2B06FE1EB24F
#2  0x2AE46DD2C24F
#5  0x9EF0B3 in __input_restart_force_eval_MOD_update_force_eval
#0  0x2AC0F9FB96F7
#1  0x2AC0F9FB9D3E
#5  0x9EF0B3 in __input_restart_force_eval_MOD_update_force_eval

Setting about restart part reads

&EXT_RESTART
  RESTART_FILE_NAME ../equi_qmmm/UREA-ZW-1_20000.restart
  RESTART_DEFAULT F
  RESTART_POS
  RESTART_VEL
&END

In this simulation, I choose GPW as the electronic structure method. Part 
of relative setting reads
  &DFT
    CHARGE 0
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-10
    &END QS
    &XC
        &XC_FUNCTIONAL PADE
        &END XC_FUNCTIONAL
    &END XC
    &SCF
      MAX_SCF 30
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END


Prior to this simulation, I also run same example using PM6 as QM method. 
But there is no such problem even under MPI running. 

So where is the problem ? Could someone give any suggestion ?




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