More Bang for Your Buck: Improved use of GPU Nodes for GROMACS 2018

Understand

We identify hardware that is optimal to produce molecular dynamics 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 lifetime costs for energy and cooling.
• In agreement with our earlier investigation using GROMACS 4.6 on hardware of 2014, the performance to price ratio of consumer GPU nodes is considerably higher than that of CPU nodes.
• However, with GROMACS 2018, the optimal CPU to GPU processing power balance has shifted even more towards the GPU.