Skoblin, ViktorHöfling, FelixChristgau, Steffen2024-09-252024-09-2520240177-0454https://dl.gi.de/handle/20.500.12116/44644Molecular dynamics simulations are one of the methods in scientific computing that benefitfrom 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.deText/Journal Article