LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular-dynamics code. The code is designed to be easy to modify or extend with new functionality. LAMMPS can run on a single core but is designed to be highly efficient running on a large number of cores in parallel using message-passing techniques and a spatial decomposition of the simulation domain. It solves systems ranging from single atoms through polymers and proteins to rigid collections of particles. A variety of force fields is supported.

Local support is not available. LAMMPS has documentation and tutorials at its Website. It has a large and active community of users; to search or join the mailing list see the instructions here.

Software Category: chem

For detailed information, visit the LAMMPS website.

Available Versions

The LAMMPS version installed on Rivanna incorporates the most popular optional packages. To find the available versions and learn how to load them, run:

module spider lammps

The output of the command shows the available LAMMPS module versions.

For detailed information about a particular LAMMPS module, including how to load the module, run the module spider command with the module’s full version label. For example:

module spider lammps/20180822

Module Version Module Load Command
lammps 20180822 module load intel/18.0 intelmpi/18.0 lammps/20180822

Users may build their own versions of LAMMPS if they wish to use a different compiler and MPI combination, or to choose individual optional packages. Instructions are available at the LAMMPS Getting Started” page.

Example SLURM script

To run the system version of LAMMPS, a script similar to the following can be used. LAMMPS has many options so only the most basic is shown.

#SBATCH –account my_acct
#SBATCH –nodes=2
#SBATCH –ntasks-per-node=16
#SBATCH –time=3-00:00:00
#SBATCH –output=thermo.out
#SBATCH –partition=parallel

module purge module load intel/16.0 module load intelmpi/16.0_16.0 module load lammps/20180822 srun lmp_iimpi -in