&GLOBAL
  PROJECT water_gra
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
     &NONBONDED
     &ALLEGRO
        ATOMS H C O
        PARM_FILE_NAME Allegro/water-gra-film-double.pth
        UNIT_COORDS angstrom
        UNIT_ENERGY Hartree
        UNIT_FORCES eV*angstrom^-1
     &END ALLEGRO
    &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE none
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
       A 12.8160 0.0 0.0
       B 0.0  12.3322 0.0
       C 0.0 0.0 55.0
    &END CELL
    &TOPOLOGY
#     coordinates must be ordered by atomic number
      COORD_FILE_NAME ./wat_gra_film.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 0
    TIMESTEP 0.5
    TEMPERATURE 300
    &THERMOSTAT
      &CSVR
        TIMECON 10
      &END CSVR
    &END
  &END MD
&END MOTION
