Facilitating Electronic Structure Computations on GPU-based Exascale Platforms
Save Big on Coursera Plus. 7,000+ courses at $160 off. Limited Time Only! Grab it Explore the challenges and solutions for porting electronic structure codes to exascale platforms in this webinar from the Exascale Computing Project. Dive into the implementation strategies and algorithmic choices made in the PROGRESS and BML libraries developed by ECP's CoPA project. Learn about performance portability, strong scaling, and GPU offloading techniques using OpenMP. Discover how to speed up electronic structure calculations and run molecular dynamics simulations on exascale platforms. Examine the main numerical kernels for electronic structure calculations and the development of alternative solvers based on polynomial matrices. Gain insights into computer science challenges, matrix formats, and the importance of Fortran interfaces for targeted application codes. Explore benchmarking strategies, performance optimization on GPU-based systems, and the use of Chebyshev expansions for density matrix calculations. Understand the balance between computational cost and accuracy through matrix thresholding, and examine parallel scaling performance on Summit supercomputer. Conclude with valuable lessons learned about efficiently utilizing GPUs for electronic structure computations on exascale platforms. Read more