Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study

High-Performance Computing is the target system for virtual screening applications, which aim to suggest which candidates to test in the drug discovery process. The HPC heterogeneity of modern systems raises the functional and performance portability challenge. LiGen is a well-known virtual screening application that can offload the most demanding computation on GPUs. It has been used to perform extreme-scale virtual screening campaigns on HPC systems equipped with NVIDIA cards using a CUDA implementation. This paper reports the experience of running its SYCL implementation on the LUMI-G HPC system that leverages AMD GPUs. Based on the experimental results, the LiGen SYCL implementation performs well on AMD GPUs, enabling LiGen to run a virtual screening campaign on LUMI-G HPC infrastructure.

Conference paper

Proceedings of the 12th International Workshop on OpenCL and SYCL