Published February 25, 2026 | Version v4.9.1
Software Open

brucefan1983/GPUMD: GPUMD-v4.9.1

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-v4.9.1

  • The nep executable:
    • Output target stress as -1e6 as stated in the documentation. Previously they were large negative values but not exactly this one. #1364
  • The gpumd executable:
    • Fix a bug introduced GPUMD-v4.9, which is relevant when a periodic box thickness is between $2.5 r_c$ and $2.5 (r_c+1)$ for NEP and qNEP models, running in a single GPU, where $r_c$ is the radial cutoff radius, and the number $1$ refers to the skin distance of 1 Angstrom. In this case, some neighbor atoms were counted twice. #1370
    • Fix a bug for the ensemble ti_rs keyword when the product of tswitch and tequil exceeds INT_MAX ($2^{31} -1$). #1366

Files

brucefan1983/GPUMD-v4.9.1.zip

Files (32.4 MB)

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md5:74c93503e49145bb9c880b41696446e4
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Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v4.9.1 (URL)

Software

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