Porting NAMD to oneAPI DPC++


The NAMD parallel molecular dynamics code is designed for high-performance simulation of large biomolecular systems. It is used for tackling biomedically relevant challenges, such as the coronavirus, by providing insight at the atomic level of detail. NAMD is an important application for the upcoming Aurora supercomputer at Argonne National Laboratory, which will be accelerated by Intel's Ponte Vecchio Xe HPC GPUs. This hands-on session discusses in some detail the work being undertaken to port the CUDA* kernels in NAMD to oneAPI DPC++ in preparation for running on Aurora.


Jaemin Choi is a PhD candidate in computer science at the University of Illinois at Urbana-Champaign. His research is focused on efficient execution of asynchronous task-based programming models, such as Charm++, on GPU-accelerated systems.

David Hardy is a senior research programmer at the University of Illinois at Urbana-Champaign. He leads the development of NAMD and was part of the research effort awarded in 2020 the ACM Gordon Bell Special Prize for High Performance Computing-Based COVID-19 Research.