GPU-Accelerated Computing with Python 3 and CUDA

13

Simulating Atomic Interactions on the GPU

In this chapter, we will demonstrate how to use GPUs to efficiently model atomic interactions. We will implement a GPU-accelerated molecular dynamics (MD) simulator. MD is a technique often used for predicting the behavior of materials at the atomic scale. We will simulate a simple atomic system of an ideal gas, such as helium, in two dimensions, to minimize complex technical details that may require specialized expertise. Numba CUDA will be used to accelerate the computationally demanding kernels, including the particle-particle interactions and time integration. This approach will help reinforce the fundamental concepts and principles we have discussed in previous chapters, showing how to implement ...