&GLOBAL
  PRINT_LEVEL LOW
  PROJECT uo2_shell_nve_cascade
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    COMVEL_TOL 2.0E-7
    DISPLACEMENT_TOL [angstrom] 0.01
    ENSEMBLE NVE
    STEPS 20
    TEMPERATURE 300.0
    TIMESTEP 0.5
    &PRINT
      &ENERGY
        &EACH
          MD 1
        &END EACH
      &END ENERGY
      &SHELL_ENERGY LOW
        &EACH
          MD 1
        &END EACH
      &END SHELL_ENERGY
    &END PRINT
    &SHELL
      DISPLACEMENT_SHELL_TOL [angstrom] 0.004
      TEMPERATURE 2
      TEMP_TOL 10
      &THERMOSTAT
        REGION GLOBAL
        TYPE CSVR
        &CSVR
          TIMECON 7
        &END CSVR
      &END THERMOSTAT
    &END SHELL
    &THERMAL_REGION
      &DEFINE_REGION
        LIST 45 46 47 48 51 52 53 54 55 56 58 60 61 62 63 64 66 67 68 69 70 71 72
        LIST 75 76 79 80 82 84 86 88 90 91 92 94 95 96
        TEMPERATURE 100
        TEMP_TOL 10
      &END DEFINE_REGION
      &DEFINE_REGION
        LIST 11
        TEMPERATURE 500000
      &END DEFINE_REGION
      &PRINT
        &TEMPERATURE
          &EACH
            MD 1
          &END EACH
        &END TEMPERATURE
      &END PRINT
    &END THERMAL_REGION
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD 5
      &END EACH
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
    &STRESS
    &END STRESS
    &TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
  &SHELL_OPT
    MAX_DR 0.02
    MAX_FORCE 0.0002
    OPTIMIZER CG
    RMS_DR 0.01
    RMS_FORCE 0.0001
    &CG
      &LINE_SEARCH
        TYPE 2PNT
        &2PNT
        &END 2PNT
      &END LINE_SEARCH
    &END CG
  &END SHELL_OPT
&END MOTION

&FORCE_EVAL
  METHOD Fist
  &MM
    @INCLUDE pmeis_forcefield.inc
    &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
