Published March 12, 2026 | Version v5.0
Software Open

brucefan1983/GPUMD: GPUMD-v5.0

Authors/Creators

  • 1. Chalmers University of Technology
  • 2. @deepsiminc
  • 3. Westlake University
  • 4. USTB
  • 5. Aalto University
  • 6. The Chinese University of Hong Kong
  • 7. Johns Hopkins University
  • 8. 中国建筑科学研究院

Description

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. #1379

  • Updates for the gpumd executable:

    • Improved the minimize fire keyword to give more robust results for small cells. #1394
    • Improved the output header for the rdf.out file generated by using the compute_rdf keyword. #1388
    • Improved the compute_phonon keyword, making the inputs much simpler. #1389
    • Improved the input parameter check for the compute_msd keyword. #1376
    • Fixed a bug for qNEP with Ewald summation in NPT simulation. #1382
    • Extended the add_spring keyword. #1378
    • Extended the compute_cohesive and the compute_elastic keywords, making the latter applicable to general systetms. #1386

Files

brucefan1983/GPUMD-v5.0.zip

Files (32.5 MB)

Name Size Download all
md5:3f8f8494650fe74173e982cafbcd9c59
32.5 MB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v5.0 (URL)

Software

Repository URL
https://github.com/brucefan1983/GPUMD