GPUMD-v5.1

[brucefan1983]

GPUMD-v5.0

• Updates for the gpumd executable:
  • Added the compute_chunk keyword in run.in to calculate chunk-avareged properties. Compute chunk #1400
  • Extended the fix and move keywords in run.in to allow for specifying the grouping mathod. Expand group method #1409
  • Added the nvt_qtb and npt_qtb ensemble options based on the quantum thermal bath method. take into account the quantum effects of atomic nuclei in calculations based on the quantum thermal bath method #1415
  • Added an NNAP interface and improve the computational speed for the DP interface. adds an initial NNAP interface to GPUMD #1436

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This discussion was created from the release GPUMD-v5.1.