Published April 16, 2026 | Version v5.1
Software Open

brucefan1983/GPUMD: GPUMD-v5.1

Authors/Creators

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

Description

GPUMD-v5.0

  • Updates for the gpumd executable:
    • Added the compute_chunk keyword in run.in to calculate chunk-avareged properties. #1400
    • Extended the fix and move keywords in run.in to allow for specifying the grouping mathod. #1409
    • Added the nvt_qtb and npt_qtb ensemble options based on the quantum thermal bath method. #1415
    • Added an NNAP interface and improve the computational speed for the DP interface. #1436

Files

brucefan1983/GPUMD-v5.1.zip

Files (32.6 MB)

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md5:6133ba9615ba7459361d649f22841503
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Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v5.1 (URL)

Software

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