Molecular dynamics (MD) simulations model atomic interactions over time and require significant computational power. However, many simulations have small (<400 K atoms) system sizes that underutilize modern GPUs, leaving some compute capacity idle. To maximize GPU utilization and improve throughput, running multiple simulations concurrently on the same GPU using the NVIDIA Multi-Process Service (MPS) can … Continue reading Maximizing OpenMM Molecular Dynamics Throughput with NVIDIA Multi-Process Service