Gaining Cross-Platform Parallelism for HAL’s Molecular Dynamics Package using SYCL
Zuse Institute Berlin, Supercomputing Department, Takustraße 7, 14195 Berlin, German
arXiv:2406.04210 [cs.DC], (6 Jun 2024)
@misc{skoblin2024gaining,
title={Gaining Cross-Platform Parallelism for HAL’s Molecular Dynamics Package using SYCL},
author={Viktor Skoblin and Felix Höfling and Steffen Christgau},
year={2024},
eprint={2406.04210},
archivePrefix={arXiv},
primaryClass={cs.DC}
}
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.
June 9, 2024 by hgpu
