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The Journal of Chemical Physics· 2020Q1

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

Szilárd Páll, Artem Zhmurov, Paul Bauer, Mark Abraham et al.

Short summary

GROMACS now efficiently utilizes both GPUs and CPUs for molecular dynamics simulations through a novel heterogeneous parallelization strategy, significantly accelerating computations.

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Field: Hardware and Architecture

Hardware and ArchitectureComputer Science