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Published August 23, 2025 | Version v4.3
Software Open

brucefan1983/GPUMD: GPUMD-v4.3

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-v4.3

New features:

  • Added the Tersoff-ILP potential model: #1127 #1062

Bug fixes and improvements:

  • Improved the minimizer slightly: #1068
  • Improved the compute_msd keyword with multiple groups: #1087 #1085
  • Fixed a bug for training NEP with multiple GPUs: #1098
  • NEP-MD is sped up for the "small-box" case: #1122

Files

brucefan1983/GPUMD-v4.3.zip

Files (28.8 MB)

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md5:e4aa3c06c94b7e1b69bbfa4c843ae23c
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Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v4.3 (URL)

Software

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