[EXTERNAL] Re: Please help in the GCMC option of lammps

The problem is as the error message indicates:

ERROR: Fix gcmc cannot exchange individual atoms belonging to a molecule (../fix_gcmc.cpp:263)

Your exchangeable Xeon atoms cannot have molecule IDs since you're running in "molecule no" mode. Setting the Xeon atoms' molecule IDs to "0" in your data file gets around this (see attached).


data.xeh2omix (446 KB)