Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

• Published in: The Journal of chemical physics Vol. 153; no. 13; pp. 134110 - 134124
• Main Authors: Páll, Szilárd, Zhmurov, Artem, Bauer, Paul, Abraham, Mark, Lundborg, Magnus, Gray, Alan, Hess, Berk, Lindahl, Erik
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 07.10.2020
• Subjects: Accelerators; Algorithms; Central processing units; Computer simulation; CPUs; Graphics processing units; Hardware; Molecular dynamics; Parallel processing; Physics; Simulation

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...