Trying to run a GCMC simulation, get error:Molecule toplogy/atom exceeds system topology/atom (../molecule.cpp:1379)

Dear lammps-users,

I am trying to run a GCMC simulation using the version of lammps-64bit20160321. There is an example of GCMC(input file,data file and molecule file are gcmc.in,gcmc.data and co2.txt,respectively, see the attachments) that can work well. But it will get
the error:Molecule toplogy/atom exceeds system topology/atom (…/molecule.cpp:1379), when I am trying to imitate the example. I don’t know where I went wrong in my input file or data file or molecule file (231cs.16.in,231cs.16.data and h2o.txt,see the attachments).
Can anyone help me? Thanks !