[CP2K-user] Issue with QM/MM

[Manuel David Peris]

Hello all,
I am trying to set up a QM/MM simulation. However, my job inmediately 
crashes with a routine calling stack 2 in qmmm_env_create.
I cant find the mistake in the input file. Please any help?
Thank you

&GLOBAL
  PROJECT QMMM
  PRINT_LEVEL LOW
  RUN_TYPE MD
&END GLOBAL
 
&FORCE_EVAL
  METHOD QMMM
  STRESS_TENSOR ANALYTICAL
  &DFT
    CHARGE 0
    &QS
      METHOD PM3
      &SE
         &COULOMB
           CUTOFF [angstrom] 10.0
         &END
         &EXCHANGE
           CUTOFF [angstrom] 10.0
         &END
      &END
    &END QS
    &SCF
      MAX_SCF 2000
      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 100
      &END
    &END SCF  
  &END DFT
  &MM
    &FORCEFIELD
      PARMTYPE AMBER
      PARM_FILE_NAME system_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
    !Set box dimensions here
      ABC [angstrom] 64.5852705  57.3788370  65.5238534 
      ALPHA_BETA_GAMMA 90 90 90
    &END CELL
    &TOPOLOGY
      CONN_FILE_FORMAT AMBER
      CONN_FILE_NAME system_LJ_mod.prmtop
      COORD_FILE_FORMAT CRD
      COORD_FILE_NAME system.equil0.crd
    &END TOPOLOGY
    &KIND CL-
     ELEMENT Cl
    &END KIND
    &KIND O3
     ELEMENT O
    &END KIND
    &KIND O1
     ELEMENT O
    &END KIND
    &KIND H2
     ELEMENT H
    &END KIND
    &KIND ZN2+
     ELEMENT ZN
   &END KIND
    &KIND H4
     ELEMENT H
    &END KIND
  &END SUBSYS
    &QMMM
    ECOUPL COULOMB
    &CELL
      ABC 20 20 20
      ALPHA_BETA_GAMMA 90 90 90
    &END CELL

    &QM_KIND N
      MM_INDEX 1306 1309
    &END QM_KIND

    &QM_KIND O
      MM_INDEX 3009 3011
    &END QM_KIND

    &QM_KIND C
      MM_INDEX 1261 2224 2270 1307 1311 1305
    &END QM_KIND

    &QM_KIND H
      MM_INDEX 1262 1263 2225 2226 2271 2272 3010 3012
    &END QM_KIND

    &QM_KIND ZN
      MM_INDEX 3008
    &END QM_KIND

    &QM_KIND S
      MM_INDEX 1264 2227 2273
    &END QM_KIND

    &LINK
      MM_INDEX 2222
      QM_INDEX 2224 
      LINK_TYPE IMOMM
    &END LINK
   &LINK
      MM_INDEX 1259
      QM_INDEX 1261 
      LINK_TYPE IMOMM
    &END LINK
   &LINK
      MM_INDEX 2268
      QM_INDEX 2270
      LINK_TYPE IMOMM
    &END LINK
   &LINK
      MM_INDEX 1305
      QM_INDEX 1302
      LINK_TYPE IMOMM
    &END LINK
  &END QMMM

&END FORCE_EVAL
 
&MOTION
  &MD
  ENSEMBLE NPT_I
  TIMESTEP [fs] 0.5
  STEPS    200
  TEMPERATURE 300
  &BAROSTAT
    TIMECON [fs] 100
    PRESSURE [bar] 1.0
  &END BAROSTAT
  &THERMOSTAT
    REGION GLOBAL
    TYPE CSVR
    &CSVR
      TIMECON [fs] 10.
    &END CSVR
  &END THERMOSTAT
  &END MD
  &PRINT
    &RESTART                                    ! This section controls the 
printing of restart files
      &EACH                                     ! A restart file will be 
printed every 10000 md steps
        MD 25000
      &END
    &END
    &TRAJECTORY                                 ! Thes section Controls the 
output of the trajectory
      FORMAT DCD                                ! Format of the output 
trajectory is DCD
      &EACH                                     ! New trajectory frame will 
be printed each 100 md steps
        MD 4
      &END
    &END
    &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
        MD 5000
      &END
    &END
    &CELL
      &EACH
        MD 100
      &END
    &END
  &END PRINT
&END MOTION
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210413/179f22fc/attachment.htm>