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
Add module: module load lammp/14may16
Dependent modules loaded: fftw, hdf5, mvapich2 and intel
Usage: srun $(which lammps) -in <input file> -log <output file> -sc none -sf gpu -pk gpu <# of gpus>
Absolute path to lammps executable: /share/Apps/lammps/14may16/bin_gpu/lmp_mv2_gpu