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Published February 17, 2022 | Version v3.2
Software Open

brucefan1983/GPUMD: GPUMD-v3.2

Authors/Creators

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

Description

  • Added NEP2 back (equivalent to the NEP as last released in GPUMD-v3.0). One can use the version keyword in nep.in to choose between NEP2 and NEP3.
  • Fixed a bug related to virial calculation using NEP potentials with small boxes (angular part of the virial has not been accumulated).
  • Extended the time_step keyword in run.in such that it can also accept two parameters, where the second one is the largest distance any atom can travel within one step (useful for cascade simulation).

Files

brucefan1983/GPUMD-v3.2.zip

Files (31.4 MB)

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md5:c30e9d7c3c6461fc3f0f4b0ad6b66dce
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Additional details

Related works

Is supplement to
https://github.com/brucefan1983/GPUMD/tree/v3.2 (URL)