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GPUMD-v5.1

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@brucefan1983 brucefan1983 released this 16 Apr 04:16
· 306 commits to master since this release
v5.1
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GPUMD-v5.1

  • Updates for the gpumd executable:
    • Added the compute_chunk keyword in run.in to calculate chunk-avareged properties. #1400
    • Extended the fix and move keywords in run.in to allow for specifying the grouping mathod. #1409
    • Added the nvt_qtb and npt_qtb ensemble options based on the quantum thermal bath method. #1415
    • Added an NNAP interface and improve the computational speed for the DP interface. #1436
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