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Published September 26, 2022 | Version v3.5
Software Open

brucefan1983/GPUMD: GPUMD-v3.5

Authors/Creators

  • 1. Varian Medical Systems Finland Oy
  • 2. Stanford University
  • 3. Chalmers University of Technology
  • 4. Aalto University
  • 5. The Chinese University of Hong Kong
  • 6. Hunan university

Description

  • Added
    • NEP4, which can be chosen by using the version keyword in nep.in. It is now the default version for NEP training as it is much better than NEP2 and NEP3 for multi-component systems. #277
    • An option to use input stress data (will be converted to virial) for NEP training. #278
  • Fixed some bugs:
    • One related to variable time steps. #271
    • One related to partition direction choice for multi-GPU MD with NEP. #270
    • One related to the report of target virial values in NEP training. #283
    • One with diffusion coefficient calculations when the product of the number of atoms and the number of time origins exceeds INT_MAX. #276
    • One with NEP heat current calculation for "small boxes". #274

Files

brucefan1983/GPUMD-v3.5.zip

Files (26.2 MB)

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md5:1e2101407022f59d7724412bdd0cd1df
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Additional details

Related works

Is supplement to
https://github.com/brucefan1983/GPUMD/tree/v3.5 (URL)