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.
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|
|lammps||20200615||module load intel/20.0 intelmpi/20.0 lammps/20200615|
|lammps||20201029||module load intel/20.0 intelmpi/20.0 lammps/20201029|
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.
#!/bin/bash #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 run.in.npt