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:
module load lammps/20190807
srun -n 144 lmp -in 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.