&GLOBAL
  PRINT_LEVEL LOW
  PROJECT uo2_shell_npt_dsc
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NPT_F
    STEPS 10
    TEMPERATURE 2000.0
    TIMESTEP 1.5
    &BAROSTAT
      PRESSURE 0.
      TIMECON 1000
    &END BAROSTAT
    &PRINT
      &ENERGY
      &END ENERGY
      &SHELL_ENERGY LOW
      &END SHELL_ENERGY
    &END PRINT
    &SHELL
      TEMPERATURE 1.0
      ##      TEMP_TOL 25.0
      &THERMOSTAT
        REGION GLOBAL
        TYPE NOSE
        &NOSE
          LENGTH 6
          MTS 2
          TIMECON 1000
          YOSHIDA 3
        &END NOSE
      &END THERMOSTAT
    &END SHELL
    &THERMOSTAT
      REGION MOLECULE
      &NOSE
        LENGTH 6
        MTS 2
        TIMECON 1000
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD 5
      &END EACH
    &END RESTART
    &RESTART_HISTORY
      &EACH
        MD 1000
      &END EACH
    &END RESTART_HISTORY
    &STRESS
    &END STRESS
    &TRAJECTORY
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 1000
      &END EACH
    &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
  STRESS_TENSOR ANALYTICAL
  &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
