Accelerating with 512-bit SIMD : A case study for molecular dynamics simulation on Intel´s Knights Corner

Multi/many-core design combined with wide vector extension has become the mainstream of modern process architectures. Recently, Intel released Knights Corner, a many-core processor of Intel´s Many Integrated Core (MIC) architecuture. Knights Corner comprises up to 62 cores, each supports 512-bit SIMD operation, that is, 8-way double precision floating-point vector operation. In this paper, to analyze the practical effect of the 512-bit SIMD extension, we port a molecular dynamics application onto the Knights Corner using SIMD intrinsics and then adopt optimizations such as loop unrolling and data prefetching. The experimental results demonstrate that our 512-bit SIMD implementation can achieve nearly ideal SIMD speedups (up to 7.69) over the non-SIMD version for the force computation task.