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?
Woo Cheol Jeon