Using Fix Setforce Command in LAMMPS for Two Layers of the System

Dear LAMMPS Users,

I have built a system, where the two sides of the system has two layer of nickel atoms as a brick layer. I am trying to use fix setforce command to fix these two layers as two frozen block. But while approaching to energy minimization for the system, it is being disintegrated and showing unstable state due to high energy. Is there any suggestion for the probable mistakes I am doing here? Thank you so much.

The most common issues are:

  • Forgot to set the velocities to zero for the immobile atoms
  • Bad geometry (that includes bad choices for box dimensions)
  • Bad force field parameters (that includes incorrect units setting)
  • Bad choice of simulation parameters.

Thank you so much akohlmey.