Experiences Porting NAMD to the Data Parallel C++ Programming Model.

Abstract

HPC applications have a growing need to leverage heterogeneous computing resources with a vendor-neutral programming paradigm. Data Parallel C++ is a programming language based on open standards SYCL, providing a vendor-neutral solution. We describe our experiences porting the NAMD molecular dynamics application with its GPU-offload force kernels to SYCL/DPC++. Results are shown that demonstrate correctness of the porting effort.