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Dockerfile recipes are available at the repository

Docker images of the 7.2.0 release are hosted at at the link and can be used with the following command

 docker run --shm-size 256m -u `id -u` --rm -v [host_system_dir]:/data input.nw

For example, the following command can be used when starting from the /tmp directory:

 docker run --shm-size 256m -u `id -u` --rm -v /tmp:/data /data/input.nw

where the input file input.nw is located in the /tmp directory.

The following docker command will run NWChem in parallel using three processes

docker run --shm-size 256m  -u `id -u` --rm  --entrypoint='mpirun' -v /tmp:/data  -np 2 nwchem /data/xvdw.nw

This example uses the input file xvdw.nw available on the host directory /tmp

The associated Dockerfile is available at


Singularity recipes for NWChem are available at.

Singularity images are available at or at

Instruction for running on EMSL Tahoma

Instructions for running NWChem Singularity images on EMSL tahoma

#SBATCH -t 00:29:00
#SBATCH -A allocation_name
#SBATCH --ntasks-per-node 36
#SBATCH -o singularity_library.output.%j
#SBATCH -e ./singularity_library.err.%j
#SBATCH -J singularity_library
#SBATCH --export ALL
source /etc/profile.d/
export https_proxy=
module purge
module load gcc/9.3.0
module load openmpi/4.1.4
# pull new image to the current directory
singularity pull -F --name ./nwchems_`id -u`.img oras://
# copy image from current directory to local /big_scratch/ on compute nodes
srun -N $SLURM_NNODES -n $SLURM_NNODES cp ./nwchems_`id -u`.img $SCRATCH/nwchems.img
# basis library files
export SINGULARITYENV_NWCHEM_BASIS_LIBRARY=/cluster/apps/nwchem/nwchem/src/basis/libraries/
# use /big_scratch as scratch_dir
# bind local file system
MYFS=$(findmnt -r -T . | tail -1 |cut -d ' ' -f 1)
# run
srun --mpi=pmi2 -N $SLURM_NNODES -n $SLURM_NPROCS singularity exec --bind $SCRATCH,$MYFS $SCRATCH/nwchems.img nwchem  "file name"


Docker images could be run using podman commands

podman run --rm --shm-size 256m --volume /tmp:/data -i -t xvdw.nw