通过将快速傅里叶变换卸载到FPGA实现高效的从头算分子动力学模拟
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs
AI总结:
本研究针对从头算分子动力学模拟计算量大的问题,探索将其核心的3D快速傅里叶变换卸载到FPGA的可行性,同时验证该类模拟对低精度计算的容忍度,为高能效加速此类HPC负载提供新方向。
摘要:
如今的高性能计算(HPC)工作负载中有很大一部分用于从头算分子动力学(AIMD)模拟,该模拟通过精确的电子结构计算实时计算原子间作用力。这类模拟计算量极大,因此成为FPGA这类高能效硬件加速器的一类极具潜力的应用场景。本文研究了将3D快速傅里叶变换(FFTs)——作为基于平面波的电子结构计算的核心例程——卸载到FPGA的潜力,并同时验证了这类模拟对低精度计算的容忍度。
英文摘要:
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally intensive and thus constitute an interesting application class for energy-efficient hardware accelerators such as FPGAs. In this paper, we investigate the potential of offloading 3D Fast Fourier Transformations (FFTs) as a critical routine of plane-wave-based electronic structure calculations to FPGA and in conjunction demonstrate the tolerance of these simulations to lower precision computations.
机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。