Direct N-Body problem optimisation using the AVX-512 instruction set

TL;DR

This paper presents a highly optimized AVX-512 implementation of the direct N-body problem, significantly improving computational speed and scalability for physics and chemistry simulations on standard workstations.

Contribution

The authors developed a hand-optimized AVX-512 code for the N-body problem, achieving a 340% speedup over compiler-optimized versions and high scalability with multiple cores.

Findings

Achieved approximately 500 GFLOPS on a 10-core Intel Skylake CPU.

Realized about 75% of the theoretical maximum FLOPS for double precision operations.

Enhanced performance through optimized memory access and intrinsic functions for 1/√x calculation.

Abstract

The integration of the equations of motion of N interacting particles, represents a classical problem in many branches of physics and chemistry. The direct N-body problem is at the heart of simulations studying Coulomb Crystals. We present an hand-optimized code for the latest AVX-512 set of instructions that achieve a single core speed up of $\approx 340\%$ respect the version optimized by the compiler. The increase performance is due a optimization on the organization of the memory access on the inner loop on the Coulomb and, specially, on the usage of an intrinsic function to faster compute the $1/\sqrt{x}$. Our parallelization, which is implemented in OpenMP, achieves an excellent scalability with the number of cores. In total, we achieve $\approx 500GFLOPS$ using a just a standard WorkStation with one Intel Skylake CPU (10 cores). It represents $\approx 75\%$ of the theoretical maximum number of double precision FLOPS corresponding to Fused Multiplication Addition (FMA) operations.