Pure metal using ReaxFF potential

Dear LAMMPS users

I have a problem these days because of unknowable error to simulate my system.

My systems are pure metal 7 by 7 by 7 supercell (Al and Ni) with experimental lattice parameters and I want to do ReaxFF-MD simulation with these systems.

However, when I try to run simulations, error happens like ‘not enough space for bonds! total=~, allocated=~’.

I checked many things such as qeq, forcefield parameters, atoms coordination(for checking physically unstable system) which I can miss out with LAMMPS mailing list but I still can’t solve the problem.

I also checked whether MPI environment is wrong or not, but my systems don’t run neither in single core or multi cores.

And, I found something strange that my systems work using Meam-2nm potentials in Meam package with same simulation settings.

So, I have a question; isn’t ReaxFF package in LAMMPS suitable for pure metal systems? If not, how can I run MD simulations with my systems using ReaxFF?

Kind regards,

Woo Cheol Jeon

A ‘not enough sapce for (h)bonds’ error is usually caused by bad structure (atoms to close hence too many neighbors) or bad input (wrong units, etc). Please check your units which should be ‘real’. If you still have problems, please post a complete and simple input deck.