Quick reference

• The official CPMD container image.

• Maintained by: openEuler CloudNative SIG.

• Where to get help: openEuler CloudNative SIG, openEuler.

CPMD | openEuler

Current CPMD container images are built on openEuler. This repository is free to use and exempted from per-user rate limits.

CPMD is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. CPMD provides capabilities for performing first-principles quantum mechanical calculations, including molecular dynamics simulations, geometry optimizations, vibrational analysis, and electronic structure calculations.

Learn more on CPMD website.

Supported tags and respective Dockerfile links

Each tag of CPMD container image consists of the version of CPMD and the version of base image. The details are as follows

Tags	Currently	Architectures
4.3-oe2403sp3	CPMD 4.3 on openEuler 24.03-LTS-SP3	amd64, arm64

Usage

Here, users can select the {Tag} and container startup options by their requirements.

• Pull the openeuler/cpmd image from hub.docker.com

  docker pull openeuler/cpmd:{Tag}
  

• Run CPMD The CPMD container can be invoked with docker like this:

  docker run openeuler/cpmd:{Tag} cpmd.x --version
  

  The following example runs a CPMD calculation with MPI:

  mkdir playground
  cd playground
  wget https://www.cpmd.org/htdocs/examples/example1.tar.gz
  tar xzf example1.tar.gz
  docker run -v $PWD:/mnt --shm-size=1g -e OMP_NUM_THREADS=2 -it --rm openeuler/cpmd:{Tag} mpiexec -np 4 cpmd.x input.inp > output.out
  

Question and answering

If you have any questions or want to use some special features, please submit an issue or a pull request on openeuler-docker-images.