&GLOBAL
  PRINT_LEVEL LOW
  PROJECT uo2_shell_nvt_res
  RUN_TYPE MD
&END GLOBAL

&EXT_RESTART
  RESTART_CORE_POS T
  RESTART_CORE_VELOCITY T
  RESTART_COUNTERS T
  RESTART_FILE_NAME uo2_shell_nvt-1.restart
  RESTART_POS T
  RESTART_SHELL_POS T
  RESTART_SHELL_VELOCITY T
  RESTART_VEL T
&END EXT_RESTART

&MOTION
  &MD
    COMVEL_TOL 2.0E-7
    ENSEMBLE NVT
    STEPS 30
    TEMPERATURE 300.0
    TIMESTEP 0.5
    &PRINT
      &ENERGY
      &END ENERGY
      &SHELL_ENERGY LOW
      &END SHELL_ENERGY
    &END PRINT
    &SHELL
      TEMPERATURE 25.0
      TEMP_TOL 25.0
    &END SHELL
    &THERMOSTAT
      REGION MOLECULE
      &NOSE
        LENGTH 6
        MTS 2
        TIMECON 1000
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &CORE_FORCES LOW
      &EACH
        MD 200
      &END EACH
    &END CORE_FORCES
    &CORE_TRAJECTORY LOW
      &EACH
        MD 1
      &END EACH
    &END CORE_TRAJECTORY
    &CORE_VELOCITIES LOW
      &EACH
        MD 200
      &END EACH
    &END CORE_VELOCITIES
    &RESTART
      &EACH
        MD 5
      &END EACH
    &END RESTART
    &RESTART_HISTORY
      &EACH
        MD 1000
      &END EACH
    &END RESTART_HISTORY
    &SHELL_FORCES LOW
      &EACH
        MD 200
      &END EACH
    &END SHELL_FORCES
    &SHELL_TRAJECTORY LOW
      &EACH
        MD 1
      &END EACH
    &END SHELL_TRAJECTORY
    &SHELL_VELOCITIES LOW
      &EACH
        MD 200
      &END EACH
    &END SHELL_VELOCITIES
    &STRESS
    &END STRESS
    &TRAJECTORY
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 1000
      &END EACH
    &END VELOCITIES
  &END PRINT
&END MOTION

#CPQA DEPENDS uo2_shell_nvt.inp
&FORCE_EVAL
  METHOD Fist
  &MM
    &FORCEFIELD
      &CHARGE
        ATOM U
        CHARGE 4.0
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -2.0
      &END CHARGE
      &NONBONDED
        &BUCK4RANGES
          A [eV] 20908.03
          ATOMS O O
          B [angstrom^-1] 7.71604938272
          C [eV*angstrom^6] 229.04
          POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744
          POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736
          R1 1.17
          R2 1.62
          R3 2.84
          RCUT 10.4
        &END BUCK4RANGES
        &WILLIAMS
          A [eV] 844.41
          ATOMS U O
          B [angstrom^-1] 2.35159661652
          C [eV*angstrom^6] 0.0
          RCUT 10.4
        &END WILLIAMS
        &WILLIAMS
          A [eV] 0.0
          ATOMS U U
          B [angstrom^-1] 0.0
          C [eV*angstrom^6] 0.0
          RCUT 10.4
        &END WILLIAMS
      &END NONBONDED
      &SHELL U
        CORE_CHARGE -2.840000
        MASS_FRACTION 0.1
        SHELL_CHARGE 6.840000
        SPRING [eV*angstrom^-2] 171.556
      &END SHELL
      &SHELL O
        CORE_CHARGE 1.186267
        MASS_FRACTION 0.2
        SHELL_CHARGE -3.186267
        SPRING [eV*angstrom^-2] 70.824
      &END SHELL
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 64
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 10.936 10.936 10.936
    &END CELL
    &KIND U
      MASS 238.03000
    &END KIND
    &KIND O
      MASS 16.000
    &END KIND
    &TOPOLOGY
      CONNECTIVITY UPSF
      CONN_FILE ../sample_psf/uo2_2x2x2.psf
      COORDINATE XYZ
      COORD_FILE ../sample_xyz/uo2_displ.xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
