As an expert in computational chemistry and HPC, Rogers worked with the team to prototype machine-specific optimizations, explore effective use of libraries and implement reproducible code compilation and execution. 

“In the years leading up to this collaboration, I participated in the Center for Accelerated Application Readiness, which allowed me to collect ideas and best practices from everyone involved. I was able to use this experience for the Gordon Bell research and help the team effectively harness the power of Frontier,” Rogers said. 

Rogers is enthusiastic about the impact of the team’s scientific breakthrough. The team’s simulation method, which combined an innovative finite-element based density functional theory technique with a scalable code, can be used to better understand nanoparticles, surfaces and intermolecular interactions that lie at the heart of materials and biochemistry. 

Matt Norman, a computational climate scientist and group leader for the Advanced Computing for Life Sciences and Engineering group at ORNL, is a co-author on the paper that won the first Gordon Bell Prize for Climate Modeling, “The Simple Cloud-Resolving E3SM Atmosphere Model Running on the Frontier Exascale System.” Norman worked with fellow ORNL staff Sarat Sreepathi, computer scientist, and James “Trey” White, distinguished research scientist, to prepare and speed the climate runs on Frontier. 

Norman has worked on the Energy Exascale Earth System Model, or E3SM, in various iterations, for over a decade. Original versions of the code consisted of millions of lines of code that were not optimized for GPUs. Norman performed most of the porting of the Rapid Radiative Transfer Model for GCMs in Parallel, a radiation code, to portable C++ in preparation for running on Frontier. RRTMGP is one of the most computationally expensive components of the full model, so successfully porting it for AMD GPUs was essential for a successful runtime. 

This Oak Ridge National Laboratory news article "ORNL collaboration helps secure 2023 Gordon Bell Prizes" was originally found on https://www.ornl.gov/news