In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep compu...In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations.展开更多
The decomposition method was successfully used in solving of 3D problems with complex geometry shape in electron optics for the FDM （Finite Difference Method） and FEM （Finite Element Method） mostly to implement fa...The decomposition method was successfully used in solving of 3D problems with complex geometry shape in electron optics for the FDM （Finite Difference Method） and FEM （Finite Element Method） mostly to implement fast and robust parallel algorithms and computer codes. We suggest a new version of similar approach for the BEM （Boundary Element Method） based on the alternating method by Schwartz. This approach substantially reduce the dimension of dense global matrix of algebraic system produced by BEM algorithm to solve a complex problem on as single CPU （Central Processor Unit） desktop computer. New algorithm is iterative one, but exponential convergence for the Schwatlz＇s algorithm creates the fast numerical procedures. We describe the results of numerical simulation for a multi electrode ion transport system. The algorithms were implemented in the computer code ＂POISSON-3＂.展开更多
基金supported by the National Natural Science Foundation of China(No.22373112 to Ji Qi,No.22373111 and 21921004 to Minghui Yang)GH-fund A(No.202107011790)。
文摘In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations.
文摘The decomposition method was successfully used in solving of 3D problems with complex geometry shape in electron optics for the FDM （Finite Difference Method） and FEM （Finite Element Method） mostly to implement fast and robust parallel algorithms and computer codes. We suggest a new version of similar approach for the BEM （Boundary Element Method） based on the alternating method by Schwartz. This approach substantially reduce the dimension of dense global matrix of algebraic system produced by BEM algorithm to solve a complex problem on as single CPU （Central Processor Unit） desktop computer. New algorithm is iterative one, but exponential convergence for the Schwatlz＇s algorithm creates the fast numerical procedures. We describe the results of numerical simulation for a multi electrode ion transport system. The algorithms were implemented in the computer code ＂POISSON-3＂.
