Simulation of MD Using OpenMP and OpenMP–SIMD

Abstract

MD is used to understand the temperature and pressure dependencies of dynamical concept in liquids, solids, and liquid–solid interfaces. It is a computer simulation method to visualize the behavior of atoms and molecules. MD simulation techniques are also well defined for understanding surface phenomena, as they give a qualitative understanding of surface structure and dynamics of particles filled in a box. Our work uses MD methods to better comprehend surface pressure and calculation of time they take to interact with one another. We aim to use OpenMP and OpenMP + SIMD directives in our code to reduce time complexities. The OpenMP directive is applied to a loop to indicate such that multiple iterations of the loop can be executed at the same time by using SIMD instructs. Our studies have indicated that using SIMD directives in OpenMP tend to yield faster speedups. According to our data for the given algorithm for a maximum of 800 particles, a speedup of 1.27 was achieved for OpenMP + SIMD against OpenMP alone. We will implement SIMD parallelization to Verlet’s algorithm used in MD calculations, such as updation and computation of position, velocity and acceleration. We also intend to bring out the percentage of error in total energy calculated in our work to convey the accuracy of the methods.