[CP2K-user] [CP2K:17612] QMMM error message

[Sayyed Jalil Mahdizadeh]

Hello,
I'm running QMMM MD simulation but got the following error message.
Can someone help me with this issue?

"
*A non-periodic calculation has been requested but the system size*
*exceeds the cell size in at least one of the non-periodic*"

Here is my input file:

&GLOBAL
  PROJECT METADYN
  PRINT_LEVEL LOW
  RUN_TYPE MD
&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 PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3(BJ)
          PARAMETER_FILE_NAME ./dftd3.dat
          REFERENCE_FUNCTIONAL PBE
          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 protein_LJ_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] 114.2123865514 114.2126337318 114.3616721715 
      ALPHA_BETA_GAMMA 90 90 90
    &END CELL
    &TOPOLOGY
      CONN_FILE_FORMAT AMBER
      CONN_FILE_NAME protein_LJ_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 5630 5627 5621 5595 5596 5205 5206 5346
    &END QM_KIND

    &QM_KIND C
      MM_INDEX 5583 5584 5585 5586 5588 5589 5590 5591 5592 5593 5594 5615 
5626 5620 5619 5622 5201 5204 5337 5340 5341 5343 5345 5348 5350
    &END QM_KIND

    &QM_KIND H
      MM_INDEX 5640 5641 5638 5639 5636 5637 5634 5635 5633 5632 5631 5628 
5623 5624 5625 5629 5616 5617 5618 5203 5202 5207 5338 5339 5342 5344 5347 
5349 5351
    &END QM_KIND

    &QM_KIND N
      MM_INDEX 5587
    &END QM_KIND




    &LINK
      MM_INDEX 6582
      QM_INDEX 6583
      LINK_TYPE IMOMM
    &END LINK

    &LINK
      MM_INDEX 5597
      QM_INDEX 5593
      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
  &MD
  ENSEMBLE NVT
  TIMESTEP [fs] 0.5
  STEPS    2000000  
  TEMPERATURE 298
  &THERMOSTAT
    TYPE NOSE
    REGION GLOBAL
    &NOSE
      TIMECON [fs] 100.
    &END NOSE
  &END THERMOSTAT
  &END MD



  &FREE_ENERGY
    METHOD METADYN
    &METADYN
      USE_PLUMED .TRUE.
      PLUMED_INPUT_FILE ./plumed.in
    &END METADYN
  &END FREE_ENERGY

   &PRINT
    &RESTART                                    
      &EACH                                 
        MD 100
      &END
    &END
    &RESTART_HISTORY                           
      &EACH                                     
        MD 100
      &END
    &END
    &TRAJECTORY                             
      FORMAT DCD                              
      &EACH                                     
        MD 20
      &END
    &END
  &END PRINT
&END MOTION

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

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