计算机科学 ›› 2023, Vol. 50 ›› Issue (6): 58-65.doi: 10.11896/jsjkx.230200213
范黎林1,2,3, 乔一航1,2,3, 李俊飞4, 柴旭清1,2,3, 崔容培1,2,3, 韩秉豫2,3,5
FAN Lilin1,2,3, QIAO Yihang1,2,3, LI Junfei4, CHAI Xuqing1,2,3, CUI Rongpei1,2,3, HAN Bingyu2,3,5
摘要： CP2K是目前运行最快的开源第一性原理材料计算和模拟软件,源码中调用协处理器的部分基于CUDA架构编写。因平台底层硬件架构和编译环境不同,原生的CP2K软件无法调用国产c86处理器平台上的DCU,因此不能实现跨平台应用。为解决该问题,提出了一种CP2K面向该平台的移植方案。该方案的核心思想为:对CP2K软件中主要基于CUDA接口实现的DBCSR库进行代码分析,拆解对应结构体和类的封装方式,并基于HIP的编程标准对其进行实现和封装。在国产c86处理器平台上编译安装HIP版的DBCSR库,链接CP2K软件,最终实现运行DCU版的CP2K软件。后续选取两个测试算例,基于编译级与运行级对其进行优化实验。实验发现,删除CP2K脚本链自动安装的FFTW库可提高计算结果精度。实验结果表明,所使用的优化方法可显著提升CP2K软件的计算效率和计算准确性,为实现开源软件面向国产平台的移植优化和国产化替代做出贡献。
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