&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
    CUTOFF 100
    NGRIDS 4
    REL_CUTOFF 30
    &END MGRID
    &QS
     EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 30
      &PRINT
       &RESTART
        &EACH
         QS_SCF 0
         GEO_OPT 1
         MD 5         
        &END
        ADD_LAST NUMERIC
       &END
      &END
      &OUTER_SCF
            EPS_SCF 1.0e-5
            MAX_SCF 4
      &END
      &OT 
        PRECONDITIONER FULL_ALL
        MINIMIZER DIIS
        N_DIIS 7
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587
    H   0.000000   -0.757136    0.520545
    H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
#### COLVARS ######################
   &COLVAR 
    &POPULATION
     ATOMS_FROM 1 
     KINDS_TO H  
     R0  3.77
     NN 30
     ND 60
     N0 1
     SIGMA 0.15
    &END
  &END COLVAR
  &COLVAR
    &POPULATION
     ATOMS_FROM 1 
     KINDS_TO H  
     R0  3.77
     NN 30
     ND 60
     N0 2
     SIGMA 0.15
    &END
   &END COLVAR   
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O_meta_langevin
# Rudolph set FFTSG let me test fftw3
#  PREFERRED_FFT_LIBRARY FFTSG
  PREFERRED_FFT_LIBRARY FFTW
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
  WALLTIME 250000
&END GLOBAL
&MOTION
#   &GEO_OPT
#   &END
  &MD
    ENSEMBLE NVT
    STEPS  20
    TIMESTEP 0.25
    TEMPERATURE 400.0
   &THERMOSTAT
    &NOSE
     TIMECON  100
    &END
   &END
   &PRINT 
    &ENERGY
     &EACH
       MD   20
     &END
    &END
   &END
  &END MD
  &FREE_ENERGY
   &METADYN
       LAGRANGE .TRUE.
       LANGEVIN .TRUE.
       TEMPERATURE 2000.0
       TEMP_TOL 2000.0  
       DO_HILLS
       NT_HILLS 2
       WW 1.0e-3
       &METAVAR
######### LAMBDA is in the order of dehydragenation( a.u (H)) 
        LAMBDA 0.1
        MASS 3
        SCALE 1
        COLVAR 1
        # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) 
        GAMMA [au_t^-1] 0.0001
       &END METAVAR
       &METAVAR
######### LAMBDA is in the order of dehydragenation( a.u (H)) 
        LAMBDA 0.1
        MASS 3
        SCALE 1
        COLVAR 2
        # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) 
        GAMMA [au_t^-1] 0.0001
       &END METAVAR
 
       &PRINT
        &COLVAR
          &EACH
            MD 5
          &END
        &END 
       &END PRINT
   &END METADYN
  &END FREE_ENERGY
  &PRINT
    &TRAJECTORY
     &EACH
      MD 5
     &END
    &END
    &VELOCITIES
     &EACH
      MD 1
     &END
    &END
    &FORCES
     &EACH
      MD 1
     &END
    &END
  &END
&END MOTION
