dump_beads

Write some data (positions and optionally velocities and forces) into beads_dump_<k>.xyz in extended XYZ format, where <k> runs from 0 to number_of_beads - 1 as set in a run related to path-integral molecular dynamics (PIMD). Each file thus contains the data for one bead and the format is identical to the dump.xyz output file as generated by the dump_exyz keyword.

Caveats

• The centroid data (the average over all the beads) for the ring polymer in PIMD-related runs are still output by the dump_exyz keyword.

• This keyword should not be used in a run not related to PIMD.