GPU acceleration of four-site water models in LAMMPS

Abstract

In this work, a new algorithm was developed for calculating the fourpoint water model TIP4P on graphics accelerators. It was designed as a part of the flexible molecular dynamics modeling package LAMMPS in the library module 'GPU'. In this paper we describe two approaches to implement the TIP4P model for GPU: 1) to divide the related computations between CPU and GPU; 2) to compute the interaction fully on the GPU. We verify the program, benchmark and profile it. The achieved speedup of interaction computation is about x7, acceleration of the entire calculation of about 55%.