PCIe (Peripheral Component Interconnect Express) communication system for molecular dynamics calculation

The invention relates to the field of artificial intelligence and integrated circuit design, and discloses a PCIe communication system for molecular dynamics calculation. The invention designs a PCIe (Peripheral Component Interconnect Express)-based communication system for non-von Neumann architecture computing equipment such as FPGA (Field Programmable Gate Array) or ASIC (Application Specific Integrated Circuit) for molecular dynamics computing. According to the system, connection is carried out through PCIe Switch, P2P communication between the computing device and the GPU is achieved, the molecular dynamics communication data volume is remarkably reduced through specific sliding window algorithm design, and high-precision and high-speed molecular dynamics calculation is achieved. 本发明涉及人工智能和集成电路设计领域，公开了一种面向分子动力学计算的PCIe通信系统。本发明为分子动力学计算的FPGA或ASIC等"非冯·诺依曼"架构计算设备，设计基于PCIe的通信系统。该系统通过PCIe Switch进行连接，实现计算设备和GPU间的P2P通信，并通过特定滑窗算法设计，显著减少分子动力学通信数据量，实现高精度、高速度的分子动力学计算。