GPUMD-v5.0

[brucefan1983]

GPUMD-v5.0

• New gpumd-mdi executable:

  • Introduced an independent MDI (MolSSI Driver Interface) integration for GPUMD, which can be used to perform QM/MM simulations. GPUMD-MDI capability with gpumd-mdi executable #1379

• Updates for the gpumd executable:

  • Improved the minimize fire keyword to give more robust results for small cells. Fix optimization failure for small simulation boxes #1394
  • Improved the output header for the rdf.out file generated by using the compute_rdf keyword. RDF output file header uses element symbols #1388
  • Improved the compute_phonon keyword, making the inputs much simpler. Modify the processing method prior to phonon dispersion calculation #1389
  • Improved the input parameter check for the compute_msd keyword. more accurate check of parameters for MSD #1376
  • Fixed a bug for qNEP with Ewald summation in NPT simulation. fix num_kpoints in ewald #1382
  • Extended the add_spring keyword. Add "ghost atom" and "couple com" modes for more flexible spring settings #1378
  • Extended the compute_cohesive and the compute_elastic keywords, making the latter applicable to general systetms. Expandability Calculation Cohesive Energy and Elastic Constants #1386

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This discussion was created from the release GPUMD-v5.0.