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LAMMPS

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics code for modeling atomic, polymeric, biological, solid-state, granular, and coarse-grained systems.

Loading the module

module load LAMMPS/29Aug2024-foss-2024a-kokkos

To see all installed versions across clusters, check the software catalog or run module spider LAMMPS.

Module variants

Modules with -kokkos enable performance portability across CPU and GPU. Modules with -CUDA include GPU support via Kokkos with CUDA backends.

Expand to see all available modules on each cluster
LAMMPS/01Feb2024-foss-2022b-mace LAMMPS/23Jun2022-foss-2021b-kokkos-CUDA-11.4.1 LAMMPS/23Jun2022-foss-2021b-kokkos-malloc-async-CUDA-11.4.1
LAMMPS/23Jun2022-foss-2022a-kokkos LAMMPS/23Jun2022-foss-2022a-kokkos-ml-hdnnp LAMMPS/27Aug2024-foss-2023a-grace
LAMMPS/27Jun2024-foss-2021a-kokkos-SchNetPack-CUDA-12.1.1 LAMMPS/27Jun2024-foss-2021b-kokkos-CUDA-11.4.1 LAMMPS/27Jun2024-foss-2021b-kokkos-GPU-PLUMED-2.9.0-CUDA-11.4.1
LAMMPS/27Jun2024-foss-2021b-kokkos-PLUMED-2.8.0-CUDA-11.4.1 LAMMPS/27Jun2024-foss-2022a-SchNetPack LAMMPS/29Aug2024-foss-2023a-PLUMED-ORB-V3
LAMMPS/29Aug2024_update2-foss-2023a-kokkos LAMMPS/29Aug2024_update2-foss-2023a-kokkos-PLUMED-2.10.0 LAMMPS/2Aug2023-foss-2021a-kokkos-mace-CUDA-12.1.1
LAMMPS/2024.08.29-python-3.12-phonopy-phono3py LAMMPS/22Jul2025-foss-2023a-kokkos-PLUMED-2.10.0 LAMMPS/23Jun2022-foss-2021b-kokkos
LAMMPS/23Jun2022-foss-2021b-kokkos-CUDA-11.4.1 LAMMPS/23Jun2022-foss-2021b-kokkos-PLUMED-2.10.0 LAMMPS/29Aug2024-GCCcore-12.3.0-ORB
LAMMPS/3Mar2020-foss-2019b-Python-3.7.4-kokkos LAMMPS/3Mar2020-intel-2020a-Python-3.8.2-kokkos
LAMMPS/11Aug2017-intel-2017b LAMMPS/16Mar2018-intel-2017b LAMMPS/23Jun2022-foss-2021b-kokkos
LAMMPS/29Mar2019-intel-2018b LAMMPS/29Mar2019-intel-2019b-full LAMMPS/3Mar2020-intel-2019b-Python-3.7.4-kokkos

Batch job examples

lammps.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=lammps
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=48
#SBATCH --cpus-per-task=1
#SBATCH --mem=200G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load LAMMPS/29Aug2024-foss-2024a-kokkos

srun lmp -in input.lmp
lammps_gpu.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=lammps_gpu
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=12
#SBATCH --mem=64G
#SBATCH --gpus=2
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load LAMMPS/29Aug2024-foss-2024a-kokkos-CUDA-12.4.0

srun lmp -k on g 2 -sf kk -in input.lmp

The Kokkos flags: -k on g 2 enables Kokkos with 2 GPUs, -sf kk applies the Kokkos suffix to all compatible styles.

See also