Molecule auto special bond generation overflow(moleclue.cpp:1174)


I used the molecule command to created file for Tip4 water. Then I get the error.

“Molecule auto special bond generation overflow(moleclue.cpp:1174)”

I tried it on other people’s compute it can work(lammps version 16Feb16). I have no idea how to deal with this problem?(my lammps version 17Nov16)


That’s an error due to exceeding the allocation of the special

exclusion array. So if you defined it thru read_data, for

example, you have to leave space for later molecule creation.

See the read_data options for doing that. Discussed

on the read_data doc page.