GPUMD-v4.6

[brucefan1983]

New features

• The new features released here actually have been developed during the past several months. They only become mature now. The features are about the new qNEP method, where q stands for charge. In this method, partial charges are assigned to the atoms and the electrostatic (ES) energy for the systems is calculated. The ES energy is combined with the original NEP energy to fit to the target energy. In this way, the partial charges on the atoms can be self-consistently determined. The relevant new and updated keywords are as follows:
  • New keyword charge_mode for the nep executable
  • New keyword compute_dpdt for the gpumd executable
  • Updated dump_xyz keyword for the gpumd executable
  • Updated add_efield keyword for the gpumd executable
    Detailed descriptions of the techniques will be presented in a research paper.

Bug fixes and improvements

• Making the reading of EAM/alloy potential files more robust. Fix a bug for reading EAM/alloy file #1226

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This discussion was created from the release GPUMD-v4.6.