Dockerfile recipes are available at the repository

Docker images of the master branch are hosted at and can be used with the following command

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

where the [arch] option can have the values amd64, arm64, ppc64le or armv7 . For example, the following command can be used on amd64 (a.k.a. x86_64) hardware:

 docker run --shm-size 256m  --rm -v /tmp:/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  --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 18
#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 openmpi
# remove old images
rm -f ./nwchems_`id -u`.img
# pull new image to the current directory
singularity pull --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 /big_scratch/nwchems.img
# run
srun singularity exec /big_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