<simulation verbosity='medium'>
  <output prefix='simulation'>
    <properties stride='100' filename='out'>
      [ step, time{picosecond}, conserved{electronvolt}, temperature{kelvin}, kinetic_cv{electronvolt}, potential{electronvolt}, pressure_cv{megapascal} ]
    </properties>
    <trajectory filename='dip' stride='4' extra_type='dipole'> extras </trajectory>
    <trajectory filename='xc' stride='40000' format='xyz' cell_units='angstrom'> x_centroid{angstrom} </trajectory>
    <checkpoint stride='4000'/>
  </output>
  <total_steps>400000</total_steps>
  <prng>
    <seed>430201</seed>
  </prng>
  <ffsocket name='qtip4pf' mode='unix' pbc='false'>
    <address>__SOCKET__</address>
  </ffsocket>
  <system>
    <initialize nbeads='32'>
      <file mode='xyz'>water_216.xyz</file>
      <cell mode='abc' units='atomic_unit'>[35.23300, 35.23300, 35.23300]</cell>
      <velocities mode='thermal' units='kelvin'>300</velocities>
    </initialize>
    <forces>
      <force forcefield='qtip4pf'></force>
    </forces>
    <motion mode='dynamics'>
      <fixcom>False</fixcom>
      <dynamics mode='nvt'>
        <timestep units='femtosecond'>0.25</timestep>
        <thermostat mode='pile_l'>
          <tau units='femtosecond'>1.0e9</tau>
          <pile_lambda>0.001</pile_lambda>
        </thermostat>
      </dynamics>
    </motion>
    <ensemble>
      <temperature units='kelvin'>300</temperature>
    </ensemble>
  </system>
</simulation>
