&GLOBAL
  PROJECT test-pdb
  PROGRAM_NAME CP2K
  PRINT_LEVEL LOW
  RUN_TYPE MD
&END GLOBAL
&FORCE_EVAL
  ! QM subsystem reference run
  METHOD QS
  &DFT
    POTENTIAL_FILE_NAME POTENTIAL
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    CHARGE 0
    MULTIPLICITY 1
    ! Just to check that in case of failure ATOMIC is the preferred choice..
    RESTART_FILE_NAME NULL_RESTART
    &MGRID
      CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-8
      EPS_FILTER_MATRIX 0.0e0
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 4
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_SMOOTH_RHO NN50
        XC_DERIV SPLINE2
      &END
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 10.0 12.0 12.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME qm-subsys.pdb
      COORDINATE PDB
    &END TOPOLOGY
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 2
    TIMESTEP 0.25
    TEMPERATURE 298.15
    &THERMOSTAT
      &NOSE
      &END
    &END
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD 10
      &END
    &END RESTART
    &TRAJECTORY
      &EACH
        MD -1
      &END
      FORMAT DCD
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION
