[CP2K-user] [CP2K:18679] CP2K QM/MM simulation exiting with error “The LU factorization in dgetrf failed”

[Albin Joy]

I am totally new to QM/MM simulations. I am using gromacs-2022.5 patched 
with CP2K-2023.1 for this simulation. I am studying a protein system with a 
coordinated Cu metal ion and using this site with some amino acid residues 
as QM region. But I am getting the following error message from CP2K while 
running mdrun.

 *******************************************************************************
 *   ___                                                               
 *  /   \                                                             
 * [ABORT]                                                           
 *  \___/                  The LU factorization in dgetrf failed           
 *    |                                                                    
 *  O/|                                                                  
 * /| |                                                                    
  
 * / \                                                   
 common/mathlib.F:718 *
 *******************************************************************************

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

            8 ddapc_eval_AmI
            7 cp_ddapc_create
            6 cp_ddapc_init
            5 qs_env_update_s_mstruct
            4 qs_energies_init_hamiltonians
            3 qs_energies
            2 qs_forces
            1 CP2K
[Workstation1:158467] 31 more processes have sent help message 
help-mpi-api.txt / mpi-abort
[Workstation1:158467] Set MCA parameter "orte_base_help_aggregate" to 0 to 
see all help / error messages

Can anyone please help me to resolve the above QM/MM simulation run error 
from CP2K.

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