QMCPACK: Journey to Exascale on Aurora, Apr 24, 2024

Argonne Leadership Computing Facility (ALCF) is hosting a webinar that details the QMCPACK team's journey to exascale on Aurora on April 24, as part of the ALCF Developer's Sessions. This webinar is open to NERSC users. 

Time: 9:00 - 10:00 am (Pacific time), Wednesday, April 24 (online only)

Introduction

QMCPACK is a highly optimized simulation package for Quantum Monte Carlo methods.  As exascale supercomputers are being deployed in the US, QMCPACK developers have migrated the code base to a performance-portable implementation for maximal production.

With a fresh design of code architecture, historically divergent code paths for CPUs and GPUs have been unified and a core set of features is available on all the computing platforms including CPUs and GPUs today. The new design was first implemented for NVIDIA GPUs and then extended to AMD GPUs with minimal change due to the HIP portable layer resemblance with CUDA. As Aurora offers SYCL programming model, we extended customized kernels to SYCL and integrated optimized linear algebra routines from MKL. OpenMP offload kernels worked out-of-the-box with Intel compilers. This talk will share our porting experience and show the impressive overall performance achieved on Intel Max GPUs.

Registration

For more information, topics, and to register please visit the ALCF event page.

Presentation Materials

• Slides
• Video