Webinar: Quantum ESPRESSO on GPUs: Porting Strategy and Results

This webinar discusses the state-of-the-art performance of Quantum ESPRESSO on high-performance computing (HPC) systems. The focus is on the porting strategies that have been employed to enable efficient utilization of GPUs.

Introduction

• Quantum ESPRESSO is a widely used open-source package for quantum materials and molecular simulations.
• GPUs offer significant performance benefits for certain types of computational workloads, including those encountered in Quantum ESPRESSO.
• The webinar aims to showcase the porting strategies and results that have been achieved in enabling GPU acceleration for Quantum ESPRESSO.

Porting Strategy

• The porting strategy involves identifying compute-intensive sections of the code and optimizing them for GPUs.
• GPUs require a different programming model compared to CPUs, which means modifications to the existing codebase.
• The webinar covers the steps involved in porting Quantum ESPRESSO to GPUs, including the use of CUDA or OpenACC directives.

Results

• The webinar presents the performance results achieved after porting Quantum ESPRESSO to GPUs.
• These results demonstrate the significant speedup obtained by leveraging GPU acceleration.
• Specific benchmarks are provided to illustrate the performance gains in various simulation scenarios.

Conclusion

• The webinar concludes by highlighting the importance of porting strategies for harnessing the power of GPUs in scientific computing.
• The results obtained from porting Quantum ESPRESSO to GPUs reaffirm the potential for achieving state-of-the-art performance on HPC systems.
• The porting strategies presented in the webinar can serve as a guide for researchers and developers aiming to optimize their applications for GPU acceleration.