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physics.comp-ph2026
RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures
Qi Zhou, Yongfa Guo, Jincheng Zhong +3
Large-scale molecular dynamics simulations of particle systems on multi-GPU architectures are often constrained by the computational and communication costs of nonbonded force eval…
physics.comp-ph2024
RBMD: A molecular dynamics package enabling to simulate 10 million all-atom particles in a single graphics processing unit
Weihang Gao, Teng Zhao, Yongfa Guo +9
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD…