LAMMPS is a widely used molecular dynamics (MD) software package in materials science, computational chemistry, and biophysics, supporting parallel computing from a single CPU core to large supercomputers. The Kunpeng processor features both high memory bandwidth and core density and is therefore an interesting candidate for accelerating compute-intensive workloads. In this paper, we target the Kunpeng multi-core architecture and focus on optimizing LAMMPS for modern ARM-based platforms by using the Lennard-Jones (L-J) and Tersoff potentials as representative case studies. We investigate both common and specific optimization challenges, and present a comprehensive performance analysis addressing four key aspects: neighbor list algorithm design, force computation optimization, efficient vectorization, and multi-thread parallelization. Experimental results show that the optimized potentials achieve speedups of approximately$2 \times$and$5 \times$, reaching$4.55 \times$and$7.04\times$the performance of the original Intel version for L-J and Tersoff, respectively. Both potentials outperform Intel's acceleration library, with a peak performance up to$2.9\times$-$3.5\times$. In terms of parallel efficiency, we evaluate scalability both within a single CPU (small-scale) and across multiple nodes (large-scale). Strong and weak scaling tests within a single CPU show that when the expansion factor is 32 times, parallel efficiency remains above$90\%$. Large-scale weak scaling across multiple nodes achieves up to$86\%$efficiency when the expansion factor is 32. Using 32 nodes (18,432 processes), our implementation enables billion-atom simulations with L-J and Tersoff potentials. This work achieves breakthrough performance and provides critical support for large-scale molecular dynamics in engineering applications.

Global Storm Resolving Models (GSRMs) is crucial for understanding extreme weather events under the climate change background. In this study, we optimize Global-Regional Integrated Forecast System (GRIST), which is a unified weather-climate modeling system designed for research and operation, for the next-generation Sunway supercomputer, incorporating AI-enhanced physics suite, OpenMP-based parallelization, and mixed-precision optimizations to enhance both efficiency and performance portability, as well as the unified modeling capability. Our experiments successfully capture significant events during the "23.7" extreme rainfall over northern China influenced by super Typhoon Doksuri, at 1km resolution. Notably, our work scales to 34 million cores, enabling simulation speeds at 491 SDPD (3km) and 181 SDPD (1km).