#CPQA DEPENDS uo2_shell_nvt_res.inp

&FORCE_EVAL
  METHOD Fist
  &MM
    &FORCEFIELD
      &CHARGE
        ATOM U
        CHARGE 4.0
      &END
      &CHARGE
        ATOM O
        CHARGE -2.0
      &END
      &SHELL U
        CORE_CHARGE   -2.840000
        SHELL_CHARGE 6.840000
        MASS_FRACTION  0.1
        SPRING  [eV*angstrom^-2] 171.556

      &END SHELL
      &SHELL O
        CORE_CHARGE 1.186267
        SHELL_CHARGE -3.186267
        MASS_FRACTION 0.2
        SPRING [eV*angstrom^-2] 70.824

      &END SHELL
      &NONBONDED
        &WILLIAMS
          atoms U  O
          A [eV] 844.41
          B [angstrom^-1] 2.35159661652
          C [eV*angstrom^6] 0.0
          RCUT 10.4
        &END WILLIAMS
        &BUCK4RANGES
          atoms O O
          A [eV] 20908.03
          B [angstrom^-1] 7.71604938272
          C [eV*angstrom^6] 229.04
          R1 1.17
          R2 1.62
          R3 2.84
          POLY1 [eV] 4204.472427467161  -7959.112702279119   6021.074988330987  -2270.766871550818 426.319753380798 -31.850801875744
          POLY2 [eV] 6.734634669569  -6.692698089020 1.656245757939  -0.122636741736
          RCUT 10.4
        &END BUCK4RANGES
        &WILLIAMS
          atoms U U
          A [eV] 0.0
          B [angstrom^-1] 0.0
          C [eV*angstrom^6] 0.0
          RCUT 10.4
        &END WILLIAMS
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .44
        GMAX  64
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC  10.936 10.936 10.936
    &END CELL
    &TOPOLOGY
      CONN_FILE ../sample_psf/uo2_2x2x2.psf
      CONNECTIVITY UPSF
      COORD_FILE ../sample_xyz/uo2_displ.xyz
      COORDINATE XYZ
    &END TOPOLOGY
    &KIND U
      MASS 238.03000
    &END
    &KIND O
      MASS 16.000
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT uo2_shell_nvt_res_2
  RUN_TYPE MD
  SAVE_MEM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS  30
    TIMESTEP 0.5
    TEMPERATURE 300.0
    COMVEL_TOL  2.0E-7
    &SHELL
      TEMPERATURE 25.0
      TEMP_TOL 25.0
    &END
    &THERMOSTAT
      REGION MOLECULE
      &NOSE
        LENGTH 6
        YOSHIDA 3
        TIMECON 1000
        MTS 2
      &END NOSE
    &END
    &PRINT
      &ENERGY
      &END
      &SHELL_ENERGY LOW
      &END
    &END PRINT
  &END MD
  &PRINT
    &TRAJECTORY
    &END
    &VELOCITIES
      &EACH
        MD 1000
      &END
    &END
    &SHELL_TRAJECTORY LOW
      &EACH
        MD 1
      &END
    &END
    &SHELL_VELOCITIES LOW
      &EACH
        MD 200
      &END
    &END
    &SHELL_FORCES LOW
      &EACH
        MD 200
      &END
    &END
    &CORE_TRAJECTORY LOW
      &EACH
        MD 1
      &END
    &END
    &CORE_VELOCITIES LOW
      &EACH
        MD 200
      &END
    &END
    &CORE_FORCES LOW
      &EACH
        MD 200
      &END
    &END
    &STRESS
      &EACH
        MD 1
      &END
    &END
    &RESTART
      &EACH
        MD 5
      &END
    &END
    &RESTART_HISTORY
      &EACH
        MD 1000
      &END
    &END
  &END
&END MOTION
&EXT_RESTART
    RESTART_FILE_NAME uo2_shell_nvt_res-1.restart
    RESTART_COUNTERS  T
    RESTART_POS  T
    RESTART_VEL  T
    RESTART_SHELL_POS  T
    RESTART_SHELL_VELOCITY  T
    RESTART_CORE_POS  T
    RESTART_CORE_VELOCITY  T
&END EXT_RESTART
