Maximizing GROMACS Throughput with Multiple Simulations per GPU Using MPS and MIG

Originally published at: https://developer.nvidia.com/blog/maximizing-gromacs-throughput-with-multiple-simulations-per-gpu-using-mps-and-mig/

In this post, we demonstrate the benefits of running multiple simulations per GPU for GROMACS and show how MPS can achieve up to 1.8X overall improvement in throughput.