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Using LAMMPS Software on the Eagle System

Learn how to use LAMMPS software—an open-source, classical molecular dynamics program designed for massively parallel systems. It is distributed by Sandia National Laboratories.

LAMMPS has numerous built-in potentials for simulations of solid-state, soft matter, and coarse-grained systems. It can be run on a single processor or in parallel using MPI. To learn more, see the LAMMPS website.

The most recent version of LAMMPS on Eagle is the 07Aug19 version. A sample PBS script is given here:

#SBATCH --time=48:00:00
#SBATCH --nodes=4
#SBATCH --job-name=lammps_test
#SBATCH --output=std.out
#SBATCH --error=std.err

module purge
module load lammps/20190807

srun -n 144 lmp -in -l lmp.out

where "lmp.inp" is the input and "lmp.out" is the output. This runs LAMMPS using four nodes with 144 cores.