Published July 21, 2026 | Version v5.6
Software Open

brucefan1983/GPUMD: GPUMD-v5.6

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. Tonal Systems, Inc. and University of California, Davis

Description

GPUMD-v5.6

The gpumd executable:

  • New features:
    • Added the deposit keyword to perform atom deposition. #1603
    • Added a method to do NEMD simulations with more than 2 thermostats (private use; no doc). #1617
  • Fixes/improvements:
    • Improved the NNAP potential interface. #1553 #1566 #1576 #1613
    • Improved the DP potential interface. #1550 #1551
    • Fixed the reported electron stopping power loss.
    • Added header information to output files for easier parsing. #1552 #1579 #1581 #1623
    • Fixed a bug and effectively increased the maximum simulation sizes in both single and multiple GPUs.
    • Fixed a bug in the calculation of per-atom virial in qNEP with PPPM. #1567

The nep executable

  • Fixes/improvements:
    • Allow to set the interval to output loss.out. #1608
    • Allow to use the descriptor normalization parameters in the existing nep.txt. #1605

Documentation

  • Fixed errors in MTTK ensemble's documentation. #1589
  • Improved documentation for the two-temperature method (TTM). #1558

Tests

  • Added a test suite based on pytest and calorine. #1586

Files

brucefan1983/GPUMD-v5.6.zip

Files (33.2 MB)

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md5:78d6cabdd3909dbb57fcb96b5f606c1a
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Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v5.6 (URL)

Software

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