Quick reference

• The official Hefei-NAMD docker image.

• Maintained by: openEuler CloudNative SIG.

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

Hefei-NAMD | openEuler

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

Hefei-NAMD is an ab-initio nonadiabatic molecular dynamics program developed for simulating nonadiabatic processes in molecular systems. It implements surface hopping methods for studying excited state dynamics and electron transfer processes.

Supported tags and respective Dockerfile links

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

Tag	Currently	Architectures
1.0.0-oe2403sp4	Hefei-NAMD 1.0.0 on openEuler 24.03-LTS-SP4	amd64, arm64
1.0.0-oe2403sp3	Hefei-NAMD 1.0.0 on openEuler 24.03-LTS-SP3	amd64, arm64

Usage

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

• Pull the openeuler/hefei-namd image from docker

  docker pull openeuler/hefei-namd:{Tag}
  

• Run with an interactive shell

  You can also start the container with an interactive shell to use Hefei-NAMD.

  docker run -it --rm openeuler/hefei-namd:{Tag} bash
  

• Run Hefei-NAMD programs

  Hefei-NAMD provides three main executables:

  • namd: Nonadiabatic molecular dynamics program
  • namdk: K-point version for periodic systems
  • dish: Auxiliary tool for data processing

  namd <input_file>
  namdk <input_file>
  dish <input_file>
  

• Run vaspwfc utilities

  vaspwfc tools for processing VASP WAVECAR files:

  • vaspwfc: Standard version
  • vaspwfc_gam: Gamma-point only version

  vaspwfc WAVECAR
  vaspwfc_gam WAVECAR
  

• Use Python scripts

  Python scripts for nonadiabatic coupling calculations are available in /opt/Hefei-NAMD/scripts:

  cd /opt/Hefei-NAMD/scripts
  python3 nac.py
  python3 Dephase.py
  

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.