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Atomistic spin dynamics simulations provide valuable information about theenergy spectrum of magnetic materials in different phases, allowing one toidentify instabilities and the nature of their excitations. However, the timecost of evaluating the dynamical correlation function $S(\mathbf{q}, t)$increases quadratically as the number of spins $N$, leading to significantcomputational effort, making the simulation of large spin systems verychallenging. In this work, we propose to use a highly optimized general matrixmultiply (GEMM) subroutine to calculate the dynamical spin-spin correlationfunction that can achieve near-optimal hardware utilization. Furthermore, wefuse the element-wise operations in the calculation of $S(\mathbf{q}, t)$ intothe in-house GEMM kernel, which results in further performance improvements of44\% - 71\% on several relatively large lattice sizes when compared to theimplementation that uses the GEMM subroutine in OpenBLAS, which is thestate-of-the-art open source library for Basic Linear Algebra Subroutine(BLAS).

A High-Performance Implementation of Atomistic Spin Dynamics Simulations on x86 CPUs