A high-performance implementation of atomistic spin dynamics simulations on x86 CPUs

DOI10.1016/J.CPC.2023.108851MaRDI QIDQ6167684zbMATH OpenFDO

Authors Hongwei Chen, Yujia Zhai, Joshua J. Turner, Adrian Feiguin

Publication date 7 August 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2304.10966

zbMATH Keywords

classical Monte Carlokernel fusionLandau-Lifshitz spin dynamicsSIMD

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Abstract: Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of evaluating the dynamical correlation function $S(mathbfq,t)$ increases quadratically as the number of spins $N$, leading to significant computational effort, making the simulation of large spin systems very challenging. In this work, we propose to use a highly optimized general matrix multiply (GEMM) subroutine to calculate the dynamical spin-spin correlation function that can achieve near-optimal hardware utilization. Furthermore, we fuse the element-wise operations in the calculation of $S(mathbfq,t)$ into the in-house GEMM kernel, which results in further performance improvements of 44% - 71% on several relatively large lattice sizes when compared to the implementation that uses the GEMM subroutine in OpenBLAS, which is the state-of-the-art open source library for Basic Linear Algebra Subroutine (BLAS).

Cites work

• A GPU-based large-scale Monte Carlo simulation method for systems with long-range interactions
• Anatomy of high-performance matrix multiplication
• BLIS: a framework for rapidly instantiating BLAS functionality
• Fast spin dynamics algorithms for classical spin systems
• Symplectic integrators for classical spin systems

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