论文标题
通过将快速傅立叶变换卸载到FPGA中，有效的Ab-Initio分子动态模拟
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs
论文作者
论文摘要
当今的HPC工作负载中的很大一部分用于AB-Initio分子动力学（AIMD）模拟，其中通过准确的电子结构计算在线计算原子质力。它们在计算密集程度上是一个有趣的应用程序类，用于诸如FPGA之类的节能硬件加速器。在本文中，我们研究了将3D快速傅立叶变换（FFT）作为基于平面波的电子结构计算对FPGA的关键常规的潜力，并结合使用这些模拟对较低的精度计算的耐受性。
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.
