dump_xyz

Write per-atom data into user-specified file(s) in extended XYZ format.

Syntax

dump_xyz <grouping_method> <group_id> <inverval> <filename> {<property_1> <property_2> ...}

  • grouping_method and group_id are the grouping method and the related group ID to be used.

If grouping_method is negative, group_id will be ignored and data for the whole system will be output.

  • interval is the output interval (number of steps) of the data.

  • filename is the output file.

If it is ended by a star (*), the data for one frame will be output to one file, named by changing the star to the step number.

  • Then one can write the properties to be output, and the allowed properties include: mass, velocity, force, potential, virial, and unwrapped_position.

  • The wrapped positions will always be included in the output.

Examples

ensemble xxx # some ensemble

# dump positions every 1000 steps, for the whole system:
dump_xyz -1 1 1000 positions.xyz

# dump many other quantities every 100 steps, for atoms in group 0 of grouping method 1:
dump_xyz 1 0 100 properties.xyz mass velocity potential force virial

run 1000000

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.

  • Different from many of the other keywords, this keyword is allowed to be invoked multiple times within one run.