Based on earlier work by Vladimir Konjkov [email protected]
https://nwchemgit.github.io/Special_AWCforum/st/id2181
Copy the Dockerfile to a local directory and create the image with the command
docker build -t nwchem-dev .
This will build a NWChem executable using the current master branch within a Debian image. OpenBLAS and Scalapack are used.
After successful build one you can run NWChem using the input file input.nw file placed in [host_system_dir]
by typing the command
docker run -dv [host_system_dir]:/data nwchem-dev "input.nw"
This command will return [container ID] value to read logs by
docker logs [container ID]
or using the interactive command
docker run -v [host_system_dir]:/data nwchem-dev "input.nw"
docker run --rm -v /home/edo/nwchem/tests:/data nwchem-dev xvdw.nw
docker run --rm -e OMP_NUM_THREADS=1 -v /tmp:/data --entrypoint='/usr/bin/mpirun' nwchem-dev -np 2 nwchem small.nw
docker run --rm --entrypoint='/bin/bash' -v /home/edo/nwchem/tests:/data -it nwchem-dev
After pulling the hub.docker.com image with the command
docker pull nwchemorg/nwchem-dev
you can execute the following commands
docker run --rm -v /home/edo/nwchem/tests:/data nwchemorg/nwchem-dev xvdw.nw
docker run --rm -e OMP_NUM_THREADS=1 -v /tmp:/data --entrypoint='/usr/bin/mpirun' nwchemorg/nwchem-dev -np 2 nwchem small.nw
docker run --rm --entrypoint='/bin/bash' -v /home/edo/nwchem/tests:/data -it nwchemorg/nwchem-dev
Content type
Image
Digest
Size
234.2 MB
Last updated
about 5 years ago
docker pull nwchemorg/nwchem-dev