Matrix-accelerated stencil computation is a hot research topic, yet its application to 3 dimensional (3D) high-order stencils and HPC remains underexplored. With the emergence of Scalable Matrix Extension(SME) on ARMv9-A CPU, we analyze SME-based accelerating strategies and tailor an optimal approach for 3D high-order stencils. We introduce algorithmic optimizations based on Scalable Vector Extension(SVE) and SME unit to address strided memory accesses, alignment conflicts, and redundant accesses. We propose memory optimizations to boost on-package memory efficiency, and a novel multi-thread parallelism paradigm to overcome data-sharing challenges caused by the absence of shared data caches. SMEStencil sustains consistently high hardware utilization across diverse stencil shapes and dimensions. Our DMA-based inter-NUMA communication further mitigates NUMA effects and MPI limitations in hybrid parallelism. Combining all the innovations, SMEStencil outperforms state-of-the-art libraries on Nividia A100 GPGPU by up to 2.1× . Moreover, the performance improvements enabled by our optimizations translate directly to real-world HPC applications and enable Reverse Time Migration(RTM) real-world applications to yield 1.8x speedup versus highly-optimized Nvidia A100 GPGPU version.

Cryo-electron microscopy (cryo-EM) is a key technique for structural biology, but its computational efficiency, particularly during 3D reconstruction, remains a bottleneck. We introduce T2-RELION, a highly optimized version of RELION for cryo-EM 3D reconstruction on CPU-GPU platforms. RELION is a widely used open-source package in the cryo-EM community. We identify and resolve key inefficiencies in RELION’s parallelization strategy and memory management by proposing task parallelism and a three-phase GPU memory management strategy. Furthermore, we leverage Tensor Cores to accelerate the hot-spot kernel for difference calculation, employing an advanced pipelining strategy to hide latency and enable thread-block-level data reuse. On a quad-A100 GPU machine, performance evaluations demonstrate that T2-RELION outperforms RELION 4.0. For the hot-spot kernel, our optimizations achieve 1.90-23.7 times speedup. For the whole application using CNG and Trpv1 datasets, we observe 3.86 times and 2.68 times speedups, respectively.