A parallel algorithm of circulation numerical model based on message passing interface（MPI） is developed using serialization and an irregular rectangle decomposition scheme. Neighboring point exchange strategy（NPES...A parallel algorithm of circulation numerical model based on message passing interface（MPI） is developed using serialization and an irregular rectangle decomposition scheme. Neighboring point exchange strategy（NPES） is adopted to further enhance the computational efficiency. Two experiments are conducted on HP C7000 Blade System, the numerical results show that the parallel version with NPES（PVN） produces higher efficiency than the original parallel version（PV）. The PVN achieves parallel efficiency in excess of 0.9 in the second experiment when the number of processors increases to 100, while the efficiency of PV decreases to 0.39 rapidly. The PVN of ocean circulation model is used in a fine-resolution regional simulation, which produces better results. The capability of universal implementation of this algorithm makes it applicable in many other ocean models potentially.展开更多
To precisely and reasonably describe the contribution of interatomic and intermolecular interactions to the physicochemical properties of complex systems,a chemical message passing strategy as driven by graph neural n...To precisely and reasonably describe the contribution of interatomic and intermolecular interactions to the physicochemical properties of complex systems,a chemical message passing strategy as driven by graph neural network is proposed.Thus,by distinguishing inherent and environmental features of atoms,as well as proper delivering of these messages upon growth of systems from atoms to bulk level,the evolution of system features affords eventually the target properties like the adsorption wavelength,emission wavelength,solubility,photoluminescence quantum yield,ionization energy,and lipophilicity.Considering that such a model combines chemical principles and natural behavior of atom aggregation crossing multiple scales,most likely,it will be proven to be rational and efficient for more general aims in dealing with complex systems.展开更多
基金The National High Technology Research and Development Program(863 Program)of China under contract No.2013AA09A505
文摘A parallel algorithm of circulation numerical model based on message passing interface（MPI） is developed using serialization and an irregular rectangle decomposition scheme. Neighboring point exchange strategy（NPES） is adopted to further enhance the computational efficiency. Two experiments are conducted on HP C7000 Blade System, the numerical results show that the parallel version with NPES（PVN） produces higher efficiency than the original parallel version（PV）. The PVN achieves parallel efficiency in excess of 0.9 in the second experiment when the number of processors increases to 100, while the efficiency of PV decreases to 0.39 rapidly. The PVN of ocean circulation model is used in a fine-resolution regional simulation, which produces better results. The capability of universal implementation of this algorithm makes it applicable in many other ocean models potentially.
基金Generous financial support was provided by the Key Research and Development Program of Zhejiang Province(2023C01102,2023C01208,and 2022C01208).
文摘To precisely and reasonably describe the contribution of interatomic and intermolecular interactions to the physicochemical properties of complex systems,a chemical message passing strategy as driven by graph neural network is proposed.Thus,by distinguishing inherent and environmental features of atoms,as well as proper delivering of these messages upon growth of systems from atoms to bulk level,the evolution of system features affords eventually the target properties like the adsorption wavelength,emission wavelength,solubility,photoluminescence quantum yield,ionization energy,and lipophilicity.Considering that such a model combines chemical principles and natural behavior of atom aggregation crossing multiple scales,most likely,it will be proven to be rational and efficient for more general aims in dealing with complex systems.
