dump.xyz

File containing per-atom data written by the dump_xyz keyword.

The file name is chosen by the user, so dump.xyz is only a common convention rather than a fixed name. If the name given to dump_xyz ends with a star (*), one file is written per frame and the star is replaced by the step number.

Every frame contains the atomic species and the wrapped positions. The following per-atom quantities are included when the corresponding keyword is given: mass, charge, bec, velocity, force, potential, unwrapped_position, virial, and group_labels. The comment line of each frame always carries the time, the periodic boundary flags, the cell, and the total energy, virial, and stress.

File format

This file is in the extended XYZ format. The output mode for this file is append.