Over the last decades video games have evolved from simple 2D sprite based animations to nearly realistic cinematic experiences. The hardware powering these games, the Graphics Processing Unit (GPU), has evolved over the last 15 years from simple fixed function triangle rasterization and texturing hardware to highly programmable and massively parallel general purpose processors with high memory bandwidth and high performance per watt. These characteristics also make GPUs ideally suited for typical supercomputing tasks. In this talk we''ll discuss how the two fields have evolved together and influenced each other, and how we have come to the point where the same hardware used for rendering the latest 3D video games is being used to try to solve the world''s most challenging problems, from human health to climate change.
In this session we will talk about how to improve strong scaling for molecular dynamics applications. Using the NAMD molecular dynamics code as our primary case study, we will discuss the types of issues that can impede scaling, how to use already available and custom tools to discover such issues, and how to build a model to help analyze and predict scaling performance. Although this session is primarily focused on molecular dynamics applications, most of the lessons can be applied equally well to many other areas and applications.