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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

Versionmodulenotes
3Mar20lammps/20200303
3Mar20lammps/20200303-anj6modified potential for ANJ6 group
29Oct20lammps/20201029

Required modules

  1. CPU version
    1. intel/20.0.3
    2. mvapich2/2.3.4 OR mpich/3.3.2
  2. GPU version
    1. intel/19.0.3
    2. cuda/10.2.89
    3. mvapich2/2.3.4 OR mpich/3.3.2


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




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