Delivering up to 9X the Throughput with NAMD v3 and NVIDIA A100 GPU

Originally published at: https://developer.nvidia.com/blog/delivering-up-to-9x-throughput-with-namd-v3-and-a100-gpu/

NAMD, a widely used parallel molecular dynamics simulation engine, was one of the first CUDA-accelerated applications.  Throughout the early evolution of CUDA support in NAMD, NVIDIA GPUs and CUDA grew tremendously in both performance and capabilities. For more information, see Accelerating Molecular Modeling Applications with Graphics Processors and Adapting a Message-driven Parallel Application to GPU-Accelerated Clusters.…