LAMMPS

LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields and boundary conditions.

Usage

Required modules

1. intel/20.0.3
2. mvapich2/2.3.4 OR mpich/3.3.2
3. For GPU version
   1. cuda/11.6.0

 srun $(which lmp) -in <input file> -log <output file> -sc none -sf gpu -pk gpu <# of gpus>

Links