Gaining Cross-Platform Parallelism for HAL's Molecular Dynamics Package using SYCL

TL;DR

This paper demonstrates how porting HAL's molecular dynamics package from CUDA to SYCL achieves cross-platform GPU and CPU performance, highlighting strategies for code migration and resulting in improved portability and speedups.

Contribution

The paper presents a successful migration of HAL's MD package from CUDA to SYCL, enabling cross-platform execution and revealing performance trade-offs and benefits.

Findings

Achieved code portability across major GPU vendors.

Observed significant speedups on CPUs.

Encountered both performance improvements and regressions on GPUs.

Abstract

Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD package" that has been successfully migrated from CUDA to SYCL. We describe the different strategies that we followed in the process of porting the code. Following these strategies, we achieved code portability across major GPU vendors. Depending on the actual kernels, both significant performance improvements and regressions are observed. As a side effect of the migration process, we obtained impressing speedups also for execution on CPUs.