Unwrapped Center of Mass

Hi, would there be any way to generate an unwrapped center of mass coordinate from lammps? From the manual, it seems the only way to get unwrapped data is using a dcd style dump, which has not produced usable results for me.

The compute com command — LAMMPS documentation already uses unwrapped position information to compute the COM. The results from this compute can be output as custom style “thermo” output or with fix print command — LAMMPS documentation.
The compute com/chunk command — LAMMPS documentation works similar, but can be output with a local dump.

That is not correct. Unwrapped coordinate data can be produced with almost all dump styles. Please review the dump command documentation more carefully. Please note that dump commands can only output per-atom data (so no center of masses).

Just dump the unwrapped coordinates if you need to do the post-processing with your software. e.g.

dump 1 all custom 20 ${name}.dump id type xu yu zu mol