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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

Benchmarks

To illustrate the runtime performance of our GPU implementation of an MD simulator, we ran it for different system sizes – 100, 1,000, and 10,000 atoms – and compared it to two CPU implementations:

  • A serial version of the same code optimized with Numba's JIT compilation
  • A parallelized version on an 8-core CPU using Numba's JIT along with prange for multithreading

The GPU version was run on A100, a data center GPU, and additionally RTX Ti 2080, a consumer GPU. The following figure shows the elapsed runtime. Note that the y axis is logarithmically scaled, and precision is in float64.

Image 4

Figure 13.4: Our MD simulation benchmark runs on a different system for 1,000 time steps

For small systems, GPU computing offers few benefits due to its overhead and GPU underutilization. For large systems, the performance gains with the GPU are significant. The RTX GPU achieved up to 150x faster than the serial code, and the A100 GPU was nearly 400x faster. The significant...

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