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Published December 24, 2021 | Version v2.9.1
Software Open

brucefan1983/GPUMD: GPUMD-v2.9.1

Authors/Creators

  • 1. Varian Medical Systems Finland Oy
  • 2. Stanford University
  • 3. Aalto University

Description

  • The convergence speed of NEP training has been significantly improved in most cases.
  • Changed movie.xyz form the simplest XYZ format to an extended XYZ format.
  • Used atom symbols in restart.out for NEP potentials.
  • Reported an error message if NPT is used with triclinic box.
  • Fixed a hidden bug related to variable initialization.

Files

brucefan1983/GPUMD-v2.9.1.zip

Files (28.0 MB)

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md5:8799ab3f165a5e3a46f6f04932d0dc24
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Additional details

Related works

Is supplement to
https://github.com/brucefan1983/GPUMD/tree/v2.9.1 (URL)