[lammps-users] Invalid atom type in molecule file


I am trying to define a molecule using the “molecule” command in lammps and get the following error:

please note that you cannot change the number of supported atom types (and bond, angle, dihedral, etc types and related properties) after the simulation box is created.
you create your simulation box while reserving space for zero (!) atom types. that will make it impossible to create any kind of atoms.