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Weak scaling of the AB_CG method with respect to the number of atoms.
Figures of the Article
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Division of space and fragment pieces. Fragment $ (i,j) $ corresponds to the result of the calculation of square B. The figure shows the shapes and sizes of the regions involved in the calculation of fragment $ (i,j) $, where the regions of squares A, B, C and D are needed to be involved in the calculation. The orange squares represent the region of square C, the blue squares represent the regions of squares A and C, the green squares represent the regions of squares C and D, and the yellow squares represent the regions of squares A, B, C and D.
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LS3DF self-consistent field flow chart.
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Two-layer parallelism of LS3DF. It illustrates the partitioning method of the entire system based on different granularities. The upper row represents the original fine-grained parallel, and the under row represents the optimized coarse-grained parallel. The green blocks represent tasks that require calculations following the division of the system. The pink squares represent the MPI processes. The red arrows indicate the mapping between tasks and processes.
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Multi-stream 3D FFT approach. (a) Five-step process of the local pseudo-potential projector multiplied by the wave function in the actual calculation. (b) Pipeline for each stream on SIMT accelerators following the adoption of the multi-stream 3D FFT method. The different colored bars represent the corresponding calculation in the upper steps.
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Convergence analysis of the improved AB_CG algorithm. (a) 1st, (b) 5th, (c) 9th, (d) 13th SCF iteration.
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Relative error of charge density between the two successive SCF iterations for double precision and mixed precision implementations.
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Step-by-step optimization and their corresponding speedup for the 8000 silicon atoms system.
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Strong scaling of 1 million silicon atoms system (five SCF iterations).
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Weak scaling of the AB_CG method with respect to the number of atoms.
Others
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External link to attachment
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2024-1-4-3011-Chinese Information 28KB -
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2024-1-4-3011-Highlights 195KB
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