&FORCE_EVAL
  METHOD Fist
  &MM
@include pmeis_forcefield.inc
    &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
  PROJECT uo2_shell_nve_cascade
  PRINT_LEVEL LOW
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS  20
    TIMESTEP 0.5
    TEMPERATURE 300.0
    DISPLACEMENT_TOL [angstrom] 0.01
    &THERMAL_REGION
      &DEFINE_REGION
        TEMPERATURE  100
        TEMP_TOL  10
        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
      &END
      &DEFINE_REGION
        TEMPERATURE  500000
        LIST  11
      &END
      &PRINT
        &TEMPERATURE
          &EACH
            MD 1
          &END
        &END
      &END
    &END
    &SHELL
      TEMPERATURE  2
      TEMP_TOL  10
      DISPLACEMENT_SHELL_TOL [angstrom] 0.004
      &THERMOSTAT
        TYPE CSVR
        REGION GLOBAL
        &CSVR
          TIMECON 7
        &END
      &END
    &END
    COMVEL_TOL  2.0E-7
    &PRINT
      &ENERGY
          &EACH
            MD 1
          &END
      &END
      &SHELL_ENERGY LOW
          &EACH
            MD 1
          &END
      &END
    &END PRINT
  &END MD
  &SHELL_OPT
    OPTIMIZER CG
    MAX_DR 0.02
    RMS_DR 0.01
    MAX_FORCE 0.0002
    RMS_FORCE 0.0001
    &CG
      &LINE_SEARCH
        TYPE 2PNT
        &2PNT
        &END
      &END
    &END
  &END
  &PRINT
    &TRAJECTORY
          &EACH
            MD 1
          &END
    &END
    &VELOCITIES OFF
    &END
    &STRESS
    &END
    &RESTART
      &EACH
        MD 5
      &END
    &END
    &RESTART_HISTORY OFF
    &END
  &END
&END MOTION
