A Vectorized Algorithm for Molecular Dynamics of Short Range Interacting Particles

TL;DR

This paper introduces a fully vectorized lattice-based algorithm for molecular dynamics simulations of short-range interacting particles, achieving linear complexity and demonstrated effectiveness on high-performance computing hardware.

Contribution

The paper presents a novel vectorized algorithm with O(N) complexity for molecular dynamics, optimized for short-range interactions and tested on a Cray YMP system.

Findings

Algorithm achieves linear O(N) complexity.

Effective for short-range particle interactions.

Successfully tested on a Cray YMP system.

Abstract

We report on a lattice based algorithm, completely vectorized for molecular dynamics simulations. Its algorithmic complexity is of the order O(N), where $N$ is the number of particles. The algorithm works very effectively when the particles have short range interaction, but it is applicable to each kind of interaction. The code was tested on a Cray ymp el in a simulation of flowing granular material.