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Published May 23, 2025 | Version v4.2
Software Open

brucefan1983/GPUMD: GPUMD-v4.2

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-v4.2

  • Improved robustness of ensemble nphug. #1057
  • Allowed for using the move keyword in ensemble heat_lan to enable nanoindentation simulation with a fixed layer (fix), a thermostated layer (ensemble heat_lan with zero temperature difference in two groups), a Newtonian layer (nothing), and a moving part (move). #1056
  • Allowed for dumping grouping methods using the dump_xyz keyword. #1054
  • Allowed for computing the MSD for all the groups in a grouping method in one go. #1051
  • Fixed a bug for the compute_extrapolation keyword, which occurs when calculating the extrapolation grade of a system with fewer number of chemical types than that in nep.txt (such as H2O for a H-O-Cl nep potential). #1045
  • Fixed a small bug in ensemble ti_liquid. #1041

Files

brucefan1983/GPUMD-v4.2.zip

Files (28.2 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v4.2 (URL)

Software

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