LAMMPS is a classical molecular dynamics (MD) code, see https://docs.lammps.org/Intro_features.html (wird in neuem Tab geöffnet)

A general overview of LAMMPS is given in the intro section (wird in neuem Tab geöffnet) of the official LAMMPS documentation (wird in neuem Tab geöffnet).

Table of Contents

1. General information
2. How to access the software
3. Example batch scripts

General information

lamp: a device that generates light, heat, or therapeutic radiation; something that illumines the mind or soul -- www.dictionary.com (wird in neuem Tab geöffnet)

In the HPC Cluster, LAMMPS is build from source in multiple versions. By default GCC and OpenMPI are used.

How to access the software

Available LAMMPS versions can be listed with module spider LAMMPS. Specifying a version will list the needed modules, e.g.

module spider LAMMPS/29Aug2024-kokkos

Example batch scripts

MPI Parallel Job:

#!/usr/bin/zsh

### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=80

### Request 12 processes, all on a single node
#SBATCH --nodes=1
#SBATCH --ntasks=12

### Load required modules
ml purge
ml GCC/13.3.0 OpenMPI/5.0.3 LAMMPS/29Aug2024-kokkos

### start the MPI binary
$MPIEXEC $FLAGS_MPI_BATCH lmp -in in.lj