Accelerating Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGA

Molecular Dynamic (MD) simulations are computationally intensive and accelerating them using specialized hardware is a topic of investigation in many studies. One of the routines in the critical path of MD simulations is the three-dimensional Fast Fourier Transformation (FFT3d). The potential in accelerating FFT3d using hardware is usually bound by bandwidth and memory. Therefore, designing a high throughput solution for an FPGA that overcomes this problem is challenging. In this thesis, the feasibility of offloading FFT3d computations to FPGA implemented using OpenCL is investigated. In order to mask the latency in memory access, an FFT3d that overlaps computation with communication is designed. The implementa- tion of this design is synthesized for the Arria 10 GX 1150 FPGA and evaluated with the FFTW benchmark. Analysis shows a better performance using FPGA over CPU for larger FFT sizes, with the 643 FFT showing a 70% improvement in runtime using FPGAs. This FFT3d design is integrated with CP2K to explore the potential in accelerating molecular dynamic simulations. Evaluation of CP2K simulations using FPGA shows a 41% improvement in runtime in FFT3d computations over CPU for larger FFT3d designs.