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brucefan1983/GPUMD: GPUMD-v5.1

integration_instructionsResearch softwarekeyboard_double_arrow_right Software Under curationPublisher:Zenodo
Authors: Zheyong Fan; XU Ke; Hekai Bu; psn417; Eric Lindgren; tang070205; Alexander J. Gabourie; +23 Authors

doi: 10.5281/zenodo.19601799

brucefan1983/GPUMD: GPUMD-v5.1

Abstract

GPUMD-v5.0 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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