The dump force keyword

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Purpose

Dump the atom forces to a text file named force.out.

Grammar

dump_force interval <options>
  • The interval parameter is the output interval (number of steps) of the atom forces.
  • The <options> can only be group now.
  • The option group shoud have two parameters:
group grouping_method group_id

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

Examples

Example 1

To dump all the forces every 10 steps for a run, one can add

dump_force 10

before the run keyword.

Example 2

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

dump_force 10 group 2 1

Output file