数据与计算发展前沿2025，Vol.7Issue(5)：54-64,11.DOI:10.11871/jfdc.issn.2096-742X.2025.05.005
LIBXC在国产异构加速平台上的移植优化
Porting and Optimization of LIBXC on the Domestic Heterogeneous Platform
摘要
Abstract
[Objective]LLIBXC is a widely used exchange-correlation functional library in quantum chemistry software and has been integrated into mainstream quantum chemistry program pack-ages.Porting and optimizing LIBXC on a homegrown acceleration platform is of great signifi-cance for enhancing the computational capabilities of quantum chemistry software and advanc-ing related research.[Methods]Based on the HIP architecture,this study automated the source code translation of LIBXC and reconfigured the building system using the cross-platform tool CMake.Manual optimizations and code modifications were performed to address unsupported platform-specific features,successfully enabling LIBXC's porting to the domestic heteroge-neous platform.Additionally,optimizations such as pinned memory and stream technology were introduced to further improve the performance.[Results]The ported and optimized LIBXC library passes regression testing,achieving full compliance with accuracy requirements.Performance evaluations demonstrate that the speedup of LDA functionals can exceed 1,000 times,and GGA functionals for energy calculations can reach up to 1,699 times speedup compared to the single-threaded CPU version.Under the same testing conditions,the performance of a single acceleration card is comparable to that of the NVIDIA Tesla V100.[Conclusions]This work provides a foundational technical support for the localization of quantum chemis-try software,facilitating the porting and optimization of such software on domestic platforms.It contributes to the ongoing development of the software ecosystem for China's homegrown supercomputing platforms.关键词
交换-相关泛函/异构计算/统一内存管理/流/HIPKey words
exchange-correlation functional/heterogeneous computing/unified virtual memory/stream/Heterogeneous-compute Interface for Portability引用本文复制引用
沈敖,颜宇琪,别丽华..LIBXC在国产异构加速平台上的移植优化[J].数据与计算发展前沿,2025,7(5):54-64,11.基金项目
光合基金(ghfund202202012353) （ghfund202202012353）
中央高校基本科研业务费专项资金(2662024XXPY003,2662023XX-PY006) （2662024XXPY003,2662023XX-PY006）
