Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS
Szilárd Páll,
Artem Zhmurov,
Paul Bauer
et al.
Abstract:The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these benefits, it has been necessary to reformulate some of the most fundamental algorithms, including the Verlet list, pair searching and cut-offs. Here, we present the heterogeneous parallelization and acceleration design of molecular dynamics implemented in the GROMACS codeba… Show more
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