GROMACS

Software description

GROMACS is a program performing molecular dynamics, i.e. simulate the Newtonian equations of motion for systems of molecules.

Example Batch Job Script for an MPI+OpenMP Job

#!/bin/bash
#SBATCH --time=72:00:00
#SBATCH --ntasks=32
#SBATCH --cpus-per-task=2
#SBATCH --account=naiss202X-Y-ZZ

module load GROMACS/2023.4-mpi+omp-hpc1-g9

export \
OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} \
OMP_PROC_BIND=spread

mpprun -c ${OMP_NUM_THREADS} gmx_mpi <your_gmx_job_specification>

Homepage: www.gromacs.org

Available Modules

2024.4-mpi+omp+double-cp2k-g11

Load with:

[user@system ~]$ module load GROMACS/2024.4-mpi+omp+double-cp2k-g11

2024.2-mpi+omp-hpc1-g11

Load with:

[user@system ~]$ module load GROMACS/2024.2-mpi+omp-hpc1-g11

2023.4-mpi+omp-hpc1-g9

Load with:

[user@system ~]$ module load GROMACS/2023.4-mpi+omp-hpc1-g9

2023.4-gpu-hpc1-g9

Load with:

[user@system ~]$ module load GROMACS/2023.4-gpu-hpc1-g9

2022.2-nsc1-gcc-9.3.0-bare

Load with:

[user@system ~]$ module load GROMACS/2022.2-nsc1-gcc-9.3.0-bare

2021.3-PLUMED-nsc1-gcc-9.3.0-bare

Load with:

[user@system ~]$ module load GROMACS/2021.3-PLUMED-nsc1-gcc-9.3.0-bare