More bang for your buck: Improved use of GPU nodes for GROMACS 2018

• Published in: Journal of computational chemistry Vol. 40; no. 27; pp. 2418 - 2431
• Main Authors: Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, Groot, Bert L., Grubmüller, Helmut
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15.10.2019; Wiley Subscription Services, Inc
• Subjects: benchmark; Central processing units; Computer simulation; computer simulations; CPUs; CUDA; Energy costs; energy efficiency; GPU; Graphics processing units; GROMACS; Hardware; high throughput MD; Molecular dynamics; Nodes; parallel computing; performance to price; CUDA; energy efficiency; computer simulations; molecular dynamics; performance to price; GPU; GROMACS; high throughput MD; parallel computing; benchmark

We identify hardware that is optimal to produce molecular dynamics (MD) trajectories on Linux compute clusters with the GROMACS 2018 simulation package. Therefore, we benchmark the GROMACS performance on a diverse set of compute nodes and relate it to the costs of the nodes, which may include their...