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GPU-Accelerated Computing with Python 3 and CUDA

GPU-Accelerated Computing with Python 3 and CUDA

By : Niels Cautaerts, Hossein Ghorbanfekr
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GPU-Accelerated Computing with Python 3 and CUDA

GPU-Accelerated Computing with Python 3 and CUDA

By: Niels Cautaerts, Hossein Ghorbanfekr

Overview of this book

Writing high-performance Python code doesn’t have to mean switching to C++. This book shows you how to accelerate Python applications using NVIDIA’s CUDA platform and a modern ecosystem of Python tools and libraries. Aimed at researchers, engineers, and data scientists, it offers a practical yet deep understanding of GPU programming and how to fully exploit modern GPU hardware. You’ll begin with the fundamentals of CUDA programming in Python using Numba-CUDA, learning how GPUs work and how to write, execute, and debug custom GPU kernels. Building on this foundation, the book explores memory access optimization, asynchronous execution with CUDA streams, and multi-GPU scaling using Dask-CUDA. Performance analysis and tuning are emphasized throughout, using NVIDIA Nsight profilers. You’ll also learn to use high-level GPU libraries such as JAX, CuPy, and RAPIDS to accelerate numerical Python workflows with minimal code changes. These techniques are applied to real-world examples, including PDE solvers, image processing, physical simulations, and transformer models. Written by experienced GPU practitioners, this hands-on guide emphasizes reproducible workflows using Python 3.10+, CUDA 12.3+, and tools like the Pixi package manager. By the end, you’ll have future-ready skills for building scalable GPU applications in Python.
Table of Contents (24 chapters)
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1
Part 1: Fundamentals of GPU programming with CUDA in Python 3
6
Part 2: Performance Optimization and Advanced CUDA Topics
10
Part 3: Using High-Level Python Libraries for GPU Computation
14
Part 4: Real-World Example Applications
19
Part 5: Beyond This Book
23
Index

Summary

In this chapter, we explored the practical aspects of implementing GPU-accelerated molecular dynamics simulations. We began by understanding the basics of MD simulations. We then implemented a system of particles, specifically utilizing Numba-CUDA to parallelize force calculation and time integration.

Additionally, we discussed how to effectively use device functions and when to inline them for optimal performance. This allowed us to develop an MD simulator capable of simulating thousands of atoms.

Next, we compared our implementation to both a serial and multithreaded version, demonstrating simulation speeds up to two orders of magnitude faster. We covered essential profiling techniques to measure kernel execution and global memory access, identifying a compute-bound problem as the bottleneck in our simulation. Finally, we provided a few hints on how to address this issue.

Having successfully applied our knowledge of CUDA to parallelize a real-world MD simulation, we will now...

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GPU-Accelerated Computing with Python 3 and CUDA
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