CP2K QM/MM simulation exiting with error "The LU factorization in dgetrf failed"

User discussions
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1

GROMACS version: 2022.5 with CP2K 2023.1
GROMACS modification: No

I am totally new to QM/MM simulations. 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 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

[Workstation1:117969] 31 more processes have sent help message help-mpi-api.txt / mpi-abort
[Workstation1:117969] 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.

2

Is there anyway to resolve this issue while running QM/MM. Does anyone got similar error?

3

Hi sorry, missed your messages.
“The LU factorization in dgetrf failed” usually means that your QM system does not fit into the QM box correctly.
If you are using standard CP2K inputs generated by GROMACS then please attach input files.
If you are using your own CP2K input file with method=INPUT then you should manually center QM system inside QM box at the starting structure. QM Box is NOT located in the center of the whole system it actually starts from (0,0,0) so you would need to use gmx ediconf -translate to shift coordinates such that centers of QM system and QM Box will align.