<span style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 15.008px;">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.</span><br /><div><span style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 15.008px;"><br /></span></div><div> *******************************************************************************<br /> *   ___                                                               <br /> *  /   \                                                             <br /> * [ABORT]                                                           <br /> *  \___/                  The LU factorization in dgetrf failed           <br /> *    |                                                                    <br /> *  O/|                                                                  <br /> * /| |                                                                      <br /> * / \                                                    common/mathlib.F:718 *<br /> *******************************************************************************<br /><br /> ===== Routine Calling Stack ===== <br /><br />            8 ddapc_eval_AmI<br />            7 cp_ddapc_create<br />            6 cp_ddapc_init<br />            5 qs_env_update_s_mstruct<br />            4 qs_energies_init_hamiltonians<br />            3 qs_energies<br />            2 qs_forces<br />            1 CP2K<br />[Workstation1:158467] 31 more processes have sent help message help-mpi-api.txt / mpi-abort<br />[Workstation1:158467] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages<br /></div><div><br /></div><div><span style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 15.008px;">Can anyone please help me to resolve the above QM/MM simulation run error from CP2K.</span><br /></div>

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