[CP2K-user] [CP2K:17421] QMMM optimization convergence

[Sayyed Jalil Mahdizadeh]

Dear all,
I'm trying to conduct a QMMM optimization of a protein and ligand complex. 
I employed  the LBFGS and CG methods but non of them resulted to a full 
converged system after 1000 iterations. In both cases "Max. step size" and 
"Max. gradient" could not get converged. Moreover, I came across the fact 
that bond lengths of QM atoms fluctuates a bit too high i.e., a C-O bond 
varies between 1.26 and 1.40 which seems strange to me. I would appreciate 
if someone could give me a hint.
Here is my input file.
Thanks. 

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&GLOBAL
  PROJECT QMMM_opt
  PRINT_LEVEL LOW
  RUN_TYPE GEO_OPT
&END GLOBAL

&FORCE_EVAL
  METHOD QMMM
  STRESS_TENSOR ANALYTICAL
  &DFT
    CHARGE 0
    MULTIPLICITY 1
    &QS
      METHOD GPW
    &END QS

    &POISSON
      PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
      PSOLVER PERIODIC #The way to solve Poisson equation
    &END POISSON

    &XC
      &XC_FUNCTIONAL TPSS
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3(BJ)
          PARAMETER_FILE_NAME ./dftd3.dat
          REFERENCE_FUNCTIONAL TPSS
          CALCULATE_C9_TERM .TRUE.
          R_CUTOFF [angstrom] 10.0
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC

    &MGRID
      COMMENSURATE
      CUTOFF 300
      REL_CUTOFF 40
    &END MGRID


    &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
      &PRINT
        &RESTART OFF
        &END
        &RESTART_HISTORY OFF
        &END
      &END
    &END SCF

    BASIS_SET_FILE_NAME BASIS_MOLOPT 
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    WFN_RESTART_FILE_NAME WFN-RESTART.wfn
  &END DFT


  &MM
    &FORCEFIELD
      PARMTYPE AMBER
      PARM_FILE_NAME complex_LJ_Charge_mod.prmtop
      &SPLINE
        EMAX_SPLINE 1.0E8
        RCUT_NB [angstrom] 10
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE SPME
        ALPHA .40
        GMAX 80
      &END EWALD
    &END POISSON
  &END MM


  &SUBSYS
    &CELL
      ABC [angstrom] 114.1858650122 114.1861121351 114.3351159663
      ALPHA_BETA_GAMMA 90 90 90
    &END CELL
    &TOPOLOGY
      CONN_FILE_FORMAT AMBER
      CONN_FILE_NAME complex_LJ_Charge_mod.prmtop
    &END TOPOLOGY

   &KIND C
    ELEMENT C
    BASIS_SET DZVP-MOLOPT-GTH
    POTENTIAL GTH-PBE-q4
   &END KIND
   &KIND H
    ELEMENT H
    BASIS_SET DZVP-MOLOPT-GTH
    POTENTIAL GTH-PBE-q1
   &END KIND
   &KIND N
    ELEMENT N
    BASIS_SET DZVP-MOLOPT-GTH
    POTENTIAL GTH-PBE-q5
   &END KIND
   &KIND O
    ELEMENT O
    BASIS_SET DZVP-MOLOPT-GTH
    POTENTIAL GTH-PBE-q6
   &END KIND
   &KIND P
    ELEMENT P
    BASIS_SET DZVP-MOLOPT-GTH
    POTENTIAL GTH-PBE-q5
   &END KIND
   &KIND NA+
    ELEMENT Na
   &END KIND
   &KIND Cl-
    ELEMENT Cl
   &END KIND

  &END SUBSYS

  &QMMM
    ECOUPL GAUSS
    USE_GEEP_LIB 6
    &CELL
      ABC 20 20 20
      ALPHA_BETA_GAMMA 90 90 90
    &END CELL

    &QM_KIND O
      MM_INDEX 6596 6601 6593 6599 6600 5205 5206 5346
    &END QM_KIND

    &QM_KIND C
      MM_INDEX 6598 6597 6595 6592 6591 6590 6578 6594 6589 6588 6587 6579 5584 5587 5590 5593 5201 5204 5337 5340 5341 5343 5345 5348 5350
    &END QM_KIND

    &QM_KIND H
      MM_INDEX 6621 6602 6618 6619 6620 6617 6614 6615 6616 5585 5586 5588 5589 5591 5592 5594 5595 5597 5598 5202 5203 5207 5338 5339 5342 5344 5347 5349 5351
    &END QM_KIND

    &QM_KIND N
      MM_INDEX 5596   
    &END QM_KIND




    &LINK
      MM_INDEX 6586
      QM_INDEX 6587
      LINK_TYPE IMOMM
    &END LINK

    &LINK
      MM_INDEX 5582
      QM_INDEX 5584
      LINK_TYPE IMOMM
    &END LINK

    &LINK
      MM_INDEX 5199
      QM_INDEX 5201
      LINK_TYPE IMOMM
    &END LINK

    &LINK
      MM_INDEX 5335
      QM_INDEX 5337
      LINK_TYPE IMOMM
    &END LINK

  &END QMMM
&END FORCE_EVAL

&MOTION
  &GEO_OPT
    OPTIMIZER CG
    MAX_ITER 1000
    MAX_DR    1.0E-02 !Convergence criterion for the maximum geometry change between the current and the last optimizer iteration
    RMS_DR    5.0E-03 !Convergence criterion for the root mean square (RMS) geometry change between the current and the last optimizer iteration
    MAX_FORCE 1.0E-02 !Convergence criterion for the maximum force component of the current configuration
    RMS_FORCE 5.0E-03 !Convergence criterion for the root mean square (RMS) force of the current configuration

  &END



  &PRINT
    &TRAJECTORY                                 ! Controls the output of the trajectory
      FORMAT dcd                                ! Format of the output trajectory is XYZ
      &EACH                                     ! New trajectory frame will be printed each 100 md steps
	      GEO_OPT 1
      &END EACH
    &END TRAJECTORY
    &RESTART                                    ! This section controls the printing of restart files
      &EACH                                     ! A restart file will be printed every 10000 md steps
        GEO_OPT 100
      &END EACH
    &END RESTART
    &RESTART_HISTORY                            ! This section controls dumping of unique restart files during the run keeping all of them.Most useful if recovery is needed at a later point.
      &EACH                                     ! A new restart file will be printed every 10000 md steps
        GEO_OPT 100
      &END EACH
    &END RESTART_HISTORY
  &END PRINT
&END MOTION

&EXT_RESTART
  RESTART_FILE_NAME NPT-1.restart
  RESTART_COUNTERS .FALSE.
  RESTART_THERMOSTAT .FALSE.
&END