Molecular Dynamics(MD)simulation for computing Interatomic Potential(IAP)is a very important High-Performance Computing(HPC)application.MD simulation on particles of experimental relevance takes huge computation time,...Molecular Dynamics(MD)simulation for computing Interatomic Potential(IAP)is a very important High-Performance Computing(HPC)application.MD simulation on particles of experimental relevance takes huge computation time,despite using an expensive high-end server.Heterogeneous computing,a combination of the Field Programmable Gate Array(FPGA)and a computer,is proposed as a solution to compute MD simulation efficiently.In such heterogeneous computation,communication between FPGA and Computer is necessary.One such MD simulation,explained in the paper,is the(Artificial Neural Network)ANN-based IAP computation of gold(Au_(147)&Au_(309))nanoparticles.MD simulation calculates the forces between atoms and the total energy of the chemical system.This work proposes the novel design and implementation of an ANN IAP-based MD simulation for Au_(147)&Au_(309) using communication protocols,such as Universal Asynchronous Receiver-Transmitter(UART)and Ethernet,for communication between the FPGA and the host computer.To improve the latency of MD simulation through heterogeneous computing,Universal Asynchronous Receiver-Transmitter(UART)and Ethernet communication protocols were explored to conduct MD simulation of 50,000 cycles.In this study,computation times of 17.54 and 18.70 h were achieved with UART and Ethernet,respectively,compared to the conventional server time of 29 h for Au_(147) nanoparticles.The results pave the way for the development of a Lab-on-a-chip application.展开更多
It is a great pleasure to introduce this second special issue of Advances in Atmospheric Sciences with new highlights from the Climate Science for Service Partnership(CSSP,Scaife et al.,2021)between China and the UK.T...It is a great pleasure to introduce this second special issue of Advances in Atmospheric Sciences with new highlights from the Climate Science for Service Partnership(CSSP,Scaife et al.,2021)between China and the UK.The CSSP harnesses expertise in the China Meteorological Administration’s National Climate Centre(CMA NCC),the Institute of Atmospheric Physics(IAP)at the Chinese Academy of Sciences and the Met Office,plus key UK and Chinese universities and institutes to deliver a vibrant programme of collaborative research.展开更多
文摘Molecular Dynamics(MD)simulation for computing Interatomic Potential(IAP)is a very important High-Performance Computing(HPC)application.MD simulation on particles of experimental relevance takes huge computation time,despite using an expensive high-end server.Heterogeneous computing,a combination of the Field Programmable Gate Array(FPGA)and a computer,is proposed as a solution to compute MD simulation efficiently.In such heterogeneous computation,communication between FPGA and Computer is necessary.One such MD simulation,explained in the paper,is the(Artificial Neural Network)ANN-based IAP computation of gold(Au_(147)&Au_(309))nanoparticles.MD simulation calculates the forces between atoms and the total energy of the chemical system.This work proposes the novel design and implementation of an ANN IAP-based MD simulation for Au_(147)&Au_(309) using communication protocols,such as Universal Asynchronous Receiver-Transmitter(UART)and Ethernet,for communication between the FPGA and the host computer.To improve the latency of MD simulation through heterogeneous computing,Universal Asynchronous Receiver-Transmitter(UART)and Ethernet communication protocols were explored to conduct MD simulation of 50,000 cycles.In this study,computation times of 17.54 and 18.70 h were achieved with UART and Ethernet,respectively,compared to the conventional server time of 29 h for Au_(147) nanoparticles.The results pave the way for the development of a Lab-on-a-chip application.
文摘It is a great pleasure to introduce this second special issue of Advances in Atmospheric Sciences with new highlights from the Climate Science for Service Partnership(CSSP,Scaife et al.,2021)between China and the UK.The CSSP harnesses expertise in the China Meteorological Administration’s National Climate Centre(CMA NCC),the Institute of Atmospheric Physics(IAP)at the Chinese Academy of Sciences and the Met Office,plus key UK and Chinese universities and institutes to deliver a vibrant programme of collaborative research.
