dump_position

Write the atomic positions (coordinates) to the movie.xyz output file.

Syntax

dump_position <interval> [{optional_args}]

The interval parameter is the output interval (number of steps) of the atom positions.

The optional arguments (<optional_args>) can be group or precision, which can be in any order.

The option group shoud have two parameters:

group <grouping_method> <group_id>

which means only dumping positions of atoms in group group_id within the grouping method grouping_method. If this option is not used, positions will be dumped for all the atoms.

The option precision should have one parameter which can only be single or double:

precision single # output data with %0.9f format
precision double # output data with %0.17f format

If this option is not used, data will be output with the %g format.

Examples

Example 1

To dump all the positions every 1000 steps for a run, one can add:

dump_position 1000

before the run keyword.

Example 2

Similar to the above example, but only for atoms in group 1 within grouping method 2:

dump_position 1000 group 2 1

Example 3

Similar to the above example, but using double precision:

dump_position 1000 group 2 1 precision double

or equivalently:

dump_position 1000 precision double group 2 1

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 movie.xyz output file file no matter how many times the simulation is run.