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brucefan1983/GPUMD: GPUMD-v4.9.1

Authors: Zheyong Fan; XU Ke; Hekai Bu; psn417; Eric Lindgren; Alexander J. Gabourie; hailan2005; +23 Authors

brucefan1983/GPUMD: GPUMD-v4.9.1

Abstract

GPUMD-v4.9.1 The nep executable: Output target stress as -1e6 as stated in the documentation. Previously they were large negative values but not exactly this one. #1364 The gpumd executable: Fix a bug introduced GPUMD-v4.9, which is relevant when a periodic box thickness is between $2.5 r_c$ and $2.5 (r_c+1)$ for NEP and qNEP models, running in a single GPU, where $r_c$ is the radial cutoff radius, and the number $1$ refers to the skin distance of 1 Angstrom. In this case, some neighbor atoms were counted twice. #1370 Fix a bug for the ensemble ti_rs keyword when the product of tswitch and tequil exceeds INT_MAX ($2^{31} -1$). #1366

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