dump_exyz

Write some data into dump.xyz in extended XYZ format.

Syntax

dump_exyz <interval> <has_velocity>
dump_exyz <interval> <has_velocity> <has_force>
dump_exyz <interval> <has_velocity> <has_force> <has_potential>
dump_exyz <interval> <has_velocity> <has_force> <has_potential> <separated>

Here, the interval parameter is the output interval (number of steps) of the data. has_velocity can be 1 or 0, which means the velocities will or will not be included in the output. has_force can be 1 or 0, which means the forces will or will not be included in the output. has_potential can be 1 or 0, which means the atomic potential energies will or will not be included in the output. The atomic positions will always be included in the output. separated can be 1 or 0, which means the output will or will not be separated into individual frames.

Examples

dump_exyz 1000        # dump positions every 1000 steps
dump_exyz 1000 1      # dump positions and velocities
dump_exyz 1000 1 1    # dump positions, velocities, and forces
dump_exyz 1000 1 1 1  # dump positions, velocities, forces, and potentials
dump_exyz 1000 0 1 1  # dump positions, forces and potentials
dump_exyz 100 0 1 1 1 # dump positions, forces and potentials into dump.100.xyz, dump.200.xyz and so on

Caveats

  • This keyword is not propagating. That means, its effect will not be passed from one run to the next.

  • The output file has an appending behavior and will result in a single dump.xyz file no matter how many times the simulation is run.