GPU Acceleration of Four-Site Water Models in LAMMPS
Vsevolod P. Nikolskiy, Vladimir Stegailov · Advances in parallel computing · 2020
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%.