在 GAMESS 中启用 Fortran 标准并行性,用于加速量子化学计算
Melisa Alkan1, Buu Q Pham1, Jeff R Hammond2
1Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
Journal of chemical theory and computation
|June 21, 2023
概括
福特兰2008 DO CONCURRENT (DC) 显著加速了GPU上的量子化学计算. 这项研究表明,与OpenACC和OpenMP目标卸载 (OTO) 模型相比,DC为Fock构建提供了3.0倍的加速.
科学领域:
- 高性能计算的高性能计算.
- 计算化学是一种计算化学.
- 平行编程是平行编程.
背景情况:
- 福克构建是量子化学中的一个关键的计算瓶.
- 有效地将计算卸载到图形处理单元 (GPU) 对于性能至关重要.
- 现有的卸载模型,如OpenACC和OpenMP目标卸载 (OTO) 有局限性.
研究的目的:
- 为了评估Fortran 2008 DO CONCURRENT (DC) 与OTO在GPU卸载方面的性能.
- 评估不同编译器对DC和OTO性能的影响.
- 确定最佳的编程模型,以在GPU上加速量子化学应用.
主要方法:
- 在GAMESS量子化学应用程序中的Fock构建中实现了DC和OTO.
- 在NVIDIA A100和V100 GPU上测试了性能.
- 将DC性能与使用NVIDIA HPC,IBM XL和Cray Fortran编译器编译的OTO版本进行比较.
主要成果:
- 与OTO模型相比,Fortran 2008 DO CONCURRENT在Fock构建中实现了3.0倍的加快速度.
- 在不同编译器和GPU架构中,DC表现出具有竞争力的或优异的性能.
- 该研究证实了DC在加速计算密集型任务方面的有效性.
结论:
- Fortran 2008 DO CONCURRENT是一个引人注目的高效编程模型,用于将Fortran应用程序卸载到GPU上.
- 对于像Fock构建这样的关键计算内核,DC在OTO上提供了显著的性能优势.
- 进一步采用DC可以提高量子化学软件的性能.
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