#CPQA DEPENDS UO2-switch2binary_restart-1.inp
&GLOBAL
  FLUSH_SHOULD_FLUSH
  PRINT_LEVEL medium
  PROJECT UO2-switch2binary_restart
  RUN_TYPE md
&END GLOBAL

&EXT_RESTART
  RESTART_FILE_NAME UO2-switch2binary_restart-1.restart
&END EXT_RESTART

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 20
    TEMPERATURE [K] 300.0
    TIMESTEP [fs] 0.5
    &THERMOSTAT
      REGION MASSIVE
      &NOSE
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &CELL OFF
      &EACH
        MD 1
      &END EACH
    &END CELL
    &RESTART
      ADD_LAST NUMERIC
      BACKUP_COPIES 1
      SPLIT_RESTART_FILE
      &EACH
        MD 5
      &END EACH
    &END RESTART
    &RESTART_HISTORY ON
      &EACH
        MD 5
      &END EACH
    &END RESTART_HISTORY
    &STRESS
      &EACH
        MD 1
      &END EACH
    &END STRESS
    &TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 1
      &END EACH
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Fist
  STRESS_TENSOR ANALYTICAL
  &MM
    &FORCEFIELD
      &CHARGE
        ATOM U
        CHARGE +3.227252
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -1.613626
      &END CHARGE
      &NONBONDED
        &BUCK4RANGES
          A [eV] 11272.6
          ATOMS O O
          B [angstrom^-1] 1/0.1363
          C [eV*angstrom^6] 134.0
          R1 [angstrom] 1.2
          R2 [angstrom] 2.1
          R3 [angstrom] 2.6
          RCUT [angstrom] 5.2
        &END BUCK4RANGES
        &WILLIAMS
          A [eV] 566.498
          ATOMS O U
          B [angstrom^-1] 1/0.42056
          C [eV*angstrom^6] 0.0
          RCUT [angstrom] 5.2
        &END WILLIAMS
        &WILLIAMS
          A [eV] 0.0
          ATOMS U U
          B [angstrom^-1] 0.0
          C [eV*angstrom^6] 0.0
          RCUT [angstrom] 5.2
        &END WILLIAMS
      &END NONBONDED
      &SPLINE
        EMAX_ACCURACY [hartree] 0.02
        EMAX_SPLINE [hartree] 1.0E4
        EPS_SPLINE [hartree] 1.0E-7
        R0_NB [angstrom] 0.1
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA [angstrom^-1] 0.35
        EWALD_TYPE spme
        GMAX 16 16 16
        &RS_GRID
          DISTRIBUTION_TYPE replicated
        &END RS_GRID
      &END EWALD
    &END POISSON
  &END MM
  &PRINT
    &GRID_INFORMATION OFF
    &END GRID_INFORMATION
    &PROGRAM_RUN_INFO
      &EACH
        MD 1
      &END EACH
    &END PROGRAM_RUN_INFO
    &STRESS_TENSOR
      &EACH
        MD 1
      &END EACH
    &END STRESS_TENSOR
  &END PRINT
  &SUBSYS
    &CELL
      ABC 10.8949 10.8949 10.8949
    &END CELL
    &COORD
      U      0.000000    0.000000    0.000000  UO2  1
      U      0.000000    2.723735    2.723735  UO2  1
      U      2.723735    0.000000    2.723735  UO2  1
      U      2.723735    2.723735    0.000000  UO2  1
      O      1.361868    1.361868    1.361868  UO2  1
      O      1.361868    1.361868    4.085602  UO2  1
      O      1.361868    4.085602    1.361868  UO2  1
      O      4.085602    1.361868    1.361868  UO2  1
      O      1.361868    4.085602    4.085602  UO2  1
      O      4.085602    1.361868    4.085602  UO2  1
      O      4.085602    4.085602    1.361868  UO2  1
      O      4.085602    4.085602    4.085602  UO2  1
      U      0.000000    0.000000    5.447470  UO2  2
      U      0.000000    2.723735    8.171205  UO2  2
      U      2.723735    0.000000    8.171205  UO2  2
      U      2.723735    2.723735    5.447470  UO2  2
      O      1.361868    1.361868    6.809337  UO2  2
      O      1.361868    1.361868    9.533072  UO2  2
      O      1.361868    4.085602    6.809337  UO2  2
      O      4.085602    1.361868    6.809337  UO2  2
      O      1.361868    4.085602    9.533072  UO2  2
      O      4.085602    1.361868    9.533072  UO2  2
      O      4.085602    4.085602    6.809337  UO2  2
      O      4.085602    4.085602    9.533072  UO2  2
      U      0.000000    5.447470    0.000000  UO2  3
      U      0.000000    8.171205    2.723735  UO2  3
      U      2.723735    5.447470    2.723735  UO2  3
      U      2.723735    8.171205    0.000000  UO2  3
      O      1.361868    6.809337    1.361868  UO2  3
      O      1.361868    6.809337    4.085602  UO2  3
      O      1.361868    9.533072    1.361868  UO2  3
      O      4.085602    6.809337    1.361868  UO2  3
      O      1.361868    9.533072    4.085602  UO2  3
      O      4.085602    6.809337    4.085602  UO2  3
      O      4.085602    9.533072    1.361868  UO2  3
      O      4.085602    9.533072    4.085602  UO2  3
      U      0.000000    5.447470    5.447470  UO2  4
      U      0.000000    8.171205    8.171205  UO2  4
      U      2.723735    5.447470    8.171205  UO2  4
      U      2.723735    8.171205    5.447470  UO2  4
      O      1.361868    6.809337    6.809337  UO2  4
      O      1.361868    6.809337    9.533072  UO2  4
      O      1.361868    9.533072    6.809337  UO2  4
      O      4.085602    6.809337    6.809337  UO2  4
      O      1.361868    9.533072    9.533072  UO2  4
      O      4.085602    6.809337    9.533072  UO2  4
      O      4.085602    9.533072    6.809337  UO2  4
      O      4.085602    9.533072    9.533072  UO2  4
      U      5.447470    0.000000    0.000000  UO2  5
      U      5.447470    2.723735    2.723735  UO2  5
      U      8.171205    0.000000    2.723735  UO2  5
      U      8.171205    2.723735    0.000000  UO2  5
      O      6.809337    1.361868    1.361868  UO2  5
      O      6.809337    1.361868    4.085602  UO2  5
      O      6.809337    4.085602    1.361868  UO2  5
      O      9.533072    1.361868    1.361868  UO2  5
      O      6.809337    4.085602    4.085602  UO2  5
      O      9.533072    1.361868    4.085602  UO2  5
      O      9.533072    4.085602    1.361868  UO2  5
      O      9.533072    4.085602    4.085602  UO2  5
      U      5.447470    0.000000    5.447470  UO2  6
      U      5.447470    2.723735    8.171205  UO2  6
      U      8.171205    0.000000    8.171205  UO2  6
      U      8.171205    2.723735    5.447470  UO2  6
      O      6.809337    1.361868    6.809337  UO2  6
      O      6.809337    1.361868    9.533072  UO2  6
      O      6.809337    4.085602    6.809337  UO2  6
      O      9.533072    1.361868    6.809337  UO2  6
      O      6.809337    4.085602    9.533072  UO2  6
      O      9.533072    1.361868    9.533072  UO2  6
      O      9.533072    4.085602    6.809337  UO2  6
      O      9.533072    4.085602    9.533072  UO2  6
      U      5.447470    5.447470    0.000000  UO2  7
      U      5.447470    8.171205    2.723735  UO2  7
      U      8.171205    5.447470    2.723735  UO2  7
      U      8.171205    8.171205    0.000000  UO2  7
      O      6.809337    6.809337    1.361868  UO2  7
      O      6.809337    6.809337    4.085602  UO2  7
      O      6.809337    9.533072    1.361868  UO2  7
      O      9.533072    6.809337    1.361868  UO2  7
      O      6.809337    9.533072    4.085602  UO2  7
      O      9.533072    6.809337    4.085602  UO2  7
      O      9.533072    9.533072    1.361868  UO2  7
      O      9.533072    9.533072    4.085602  UO2  7
      U      5.447470    5.447470    5.447470  UO2  8
      U      5.447470    8.171205    8.171205  UO2  8
      U      8.171205    5.447470    8.171205  UO2  8
      U      8.171205    8.171205    5.447470  UO2  8
      O      6.809337    6.809337    6.809337  UO2  8
      O      6.809337    6.809337    9.533072  UO2  8
      O      6.809337    9.533072    6.809337  UO2  8
      O      9.533072    6.809337    6.809337  UO2  8
      O      6.809337    9.533072    9.533072  UO2  8
      O      9.533072    6.809337    9.533072  UO2  8
      O      9.533072    9.533072    6.809337  UO2  8
      O      9.533072    9.533072    9.533072  UO2  8
    &END COORD
    &PRINT
      &TOPOLOGY_INFO
        XYZ_INFO
      &END TOPOLOGY_INFO
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY user
      DISABLE_EXCLUSION_LISTS
      PARA_RES off
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL