&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 2 3
  MULTIPLE_SUBSYS T
&END
&FORCE_EVAL
  METHOD MIXED
  &MIXED
    MIXING_TYPE GENMIX
    GROUP_PARTITION 2 6 
    &GENERIC
      ERROR_LIMIT 1.0E-10
      MIXING_FUNCTION E1+E2
      VARIABLES E1 E2
    &END
    &MAPPING
       &FORCE_EVAL_MIXED
         &FRAGMENT 1
            1 56
         &END
         &FRAGMENT 2
            57 2936
         &END
       &END
       &FORCE_EVAL 1
         DEFINE_FRAGMENTS 1 2
       &END
       &FORCE_EVAL 2
         DEFINE_FRAGMENTS 1
       &END
    &END
  &END
  &SUBSYS
    &COLVAR
       &COMBINE_COLVAR
          &COLVAR
             &DISTANCE
                ATOMS 3 50
             &END
          &END COLVAR
          &COLVAR
             &DISTANCE
                ATOMS 2 49
             &END
          &END COLVAR
          FUNCTION CV1+CV2
          VARIABLES CV1 CV2
          ERROR_LIMIT 1.0E-8
       &END
    &END
    &COLVAR
     &DISTANCE
      ATOMS 49 50
     &END
    &END
    &CELL
      ABC  40.764229 39.715716 70.
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ./s.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END
&FORCE_EVAL
  METHOD FIST
  &MM
   &FORCEFIELD
     &SPLINE
       EPS_SPLINE 1.0E-6
       EMAX_SPLINE 0.9
     &END
     &CHARGE
       ATOM Cu
       CHARGE 0.0
     &END CHARGE
     &CHARGE
       ATOM H
       CHARGE 0.0
     &END CHARGE
     &CHARGE
       ATOM C
       CHARGE 0.0
     &END CHARGE
     &NONBONDED
       &GENPOT
          atoms Cu C
          FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
          VARIABLES r
          PARAMETERS A av B ac C
          VALUES 4.13643 1.33747 115.82004 2.206825 75.40708524085266692113
          RCUT  15
       &END GENPOT
       &GENPOT
          atoms CU_FIX C
          FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
          VARIABLES r
          PARAMETERS A av B ac C
          VALUES 4.13643 1.33747 115.82004 2.206825 75.40708524085266692113
          RCUT  15
       &END GENPOT
       &GENPOT
          atoms Cu H
          FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
          VARIABLES r
          PARAMETERS A av B ac C
          VALUES 0.878363 1.33747 24.594164 2.206825 21.32834305207502214234
          RCUT 15
       &END GENPOT
       &GENPOT
          atoms CU_FIX H
          FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
          VARIABLES r
          PARAMETERS A av B ac C
          VALUES 0.878363 1.33747 24.594164 2.206825 21.32834305207502214234
          RCUT 15
       &END GENPOT
       &LENNARD-JONES
         atoms C H
         EPSILON 0.0
         SIGMA 3.166
         RCUT  15
       &END LENNARD-JONES
        &LENNARD-JONES
         atoms H H
         EPSILON 0.0
         SIGMA 3.166
         RCUT 15
       &END LENNARD-JONES
       &LENNARD-JONES
         atoms C C
         EPSILON 0.0
         SIGMA 3.166
         RCUT 15
       &END LENNARD-JONES
       &EAM
         atoms Cu Cu
         PARM_FILE_NAME ../../Files/CU.pot
       &END EAM
       &EAM
         atoms CU_FIX Cu
         PARM_FILE_NAME ../../Files/CU.pot
       &END EAM
       &EAM
         atoms CU_FIX CU_FIX
         PARM_FILE_NAME ../../Files/CU.pot
       &END EAM
     &END NONBONDED
   &END FORCEFIELD
   &POISSON
     &EWALD
       EWALD_TYPE none
     &END EWALD
   &END POISSON
  &END
  &SUBSYS
    &CELL
      ABC  40.764229 39.715716 70.
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ./s.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      METHOD PM6
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      &SE
        &COULOMB
          CUTOFF [angstrom] 20.0
        &END
        &EXCHANGE
          CUTOFF [angstrom] 20.0
        &END
      &END
    &END QS
    &SCF
      MAX_SCF 20
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      &OT
        PRECONDITIONER NONE
        MINIMIZER DIIS
        N_DIIS 7
      &END
      &OUTER_SCF
        MAX_SCF 8
        EPS_SCF 1.0E-6
      &END
      &PRINT
        &RESTART OFF
        &END
        &RESTART_HISTORY OFF
        &END
      &END
    &END SCF
    &POISSON
     PERIODIC NONE
     POISSON_SOLVER WAVELET
     &WAVELET
      SCF_TYPE 60
     &END WAVELET
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC  30 30 30
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ./f.xyz
      COORDINATE xyz
      &CENTER_COORDINATES
      &END
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT EQUIL
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS    3000
    TIMESTEP 0.5
    TEMPERATURE 450.0
    &THERMOSTAT
       TYPE CSVR
       REGION MASSIVE
       &CSVR
          TIMECON [fs] 200.0
       &END
    &END
  &END MD
  &PRINT
    &TRAJECTORY
      FORMAT DCD
      &EACH
        MD 100
      &END
    &END
    &RESTART
      &EACH
        MD 1000
      &END
      FILENAME EQUIL
    &END
    &RESTART_HISTORY 
     &EACH
      MD 1000
     &END
    &END
  &END
&END
!&EXT_RESTART
! RESTART_FILE_NAME ../Files/r1
!&END