openeuler/dl-poly repository overview

⁠Quick reference

• The official DL_POLY docker image.

• Maintained by: openEuler CloudNative SIG⁠.

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

⁠DL_POLY | openEuler

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

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory since 1992. It can be built in serial form or parallel form via MPI. DL_POLY is designed to run on distributed memory parallel computers and is particularly well suited for large-scale simulations of materials.

⁠Supported tags and respective Dockerfile links

The tag of each dl-poly docker image is consist of the version of dl-poly and the version of basic image. The details are as follows

⁠Usage

In this usage, users can select the corresponding {Tag} based on their requirements.

• Pull the openeuler/dl-poly image from docker

  docker pull openeuler/dl-poly:{Tag}
  

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• Start a DL_POLY instance with an interactive shell

  docker run -it --rm openeuler/dl-poly:{Tag} bash
  

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• Run DL_POLY with your own input files

  docker run -it --rm -v /path/to/your/data:/data openeuler/dl-poly:{Tag} \
      mpirun -np 4 ./DLPOLY.Z -c /data/CONTROL -f /data/FIELD
  

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• Run parallel simulation with multiple MPI processes

  docker run -it --rm openeuler/dl-poly:{Tag} mpirun -np 4 ./DLPOLY.Z
  

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  Note: DL_POLY requires three input files: CONTROL, CONFIG, and FIELD.

⁠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.