<simulation verbosity='low' safe_stride='10000'>
  <output prefix='simulation'>
    <properties stride='1000' filename='out'>  [ step, time{picosecond}, potential{electronvolt}, temperature{kelvin} ] </properties>
	<trajectory filename='pos_centroid' stride='10' cell_units='angstrom'> x_centroid{angstrom} </trajectory>
	<trajectory filename='vel_centroid' stride='10' cell_units='angstrom'> v_centroid{m/s} </trajectory>
  </output>
  <total_steps>10000</total_steps>
  <ffsocket name='lammps' mode='unix'>
    <address> localhost </address>
	<port> 32345 </port>
	<slots> 24 </slots>
	<exit_on_disconnect> True </exit_on_disconnect>
  </ffsocket>
  <system>
    <initialize nbeads='24'>
      <file mode='xyz'> ../Pt111_CH4.xyz </file>
	  <positions mode='xyz' units='angstrom'> simulation.pos_beads.xyz </positions>
      <velocities mode='xyz' units='m/s'> simulation.vel_beads.xyz </velocities>
    </initialize>
    <forces>
      <force forcefield='lammps'> </force>
    </forces>
    <ensemble>
      <temperature units='kelvin'> 1000 </temperature>
    </ensemble>
    <motion mode='dynamics'>
      <dynamics mode='nve'>
        <timestep units='femtosecond'> 0.1 </timestep>
      </dynamics>
	  <fixatoms> [ 36, 37, 38, 39, 40, 41, 42, 43, 44 ] </fixatoms>
	  <fixcom> False </fixcom>
    </motion>
  </system>
</simulation>
