LAMMPS’ PPPM Long-Range Solver for the Second Generation Xeon Phi

McDoniel, William; Höhnerbach, Markus; Canales, Rodrigo; Ismail, Ahmed E.; Bientinesi, Paolo

doi:10.1007/978-3-319-58667-0_4

Cited by 7 publications

(1 citation statement)

References 24 publications

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“…The end of microprocessor frequency scaling and the consequent increase in hardware parallelism means that targeting all levels of parallelism is a necessity rather than option. The MD community has been at the forefront of investing in this direction [4][5][6][7] , and our early work on scalable algorithms 8 , fine-grained parallelism 9 and low-level portable parallelization abstractions 10 have been previous steps on this path.…”

Section: Introductionmentioning

confidence: 99%

Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS

Páll,

Zhmurov,

Bauer

et al. 2020

Preprint

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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 codebase over the last decade. The setup involves a general cluster-based approach to pair lists and non-bonded pair interactions that utilizes both GPUs and CPU SIMD acceleration efficiently, including the ability to load-balance tasks between CPUs and GPUs. The algorithm work efficiency is tuned for each type of hardware, and to use accelerators more efficiently we introduce dual pair lists with rolling pruning updates. Combined with new direct GPU-GPU communication as well as GPU integration, this enables excellent performance from single GPU simulations through strong scaling across multiple GPUs and efficient multi-node parallelization.

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