High performance Python for direct numerical simulations of turbulent flows

Direct Numerical Simulations (DNS) of the Navier Stokes equations is an invaluable research tool in fluid dynamics. Still, there are few publicly available research codes and, due to the heavy number crunching implied, available codes are usually written in low-level languages such as C/C++ or Fortran. In this paper we describe a pure scientific Python pseudo-spectral DNS code that nearly matches the performance of C++ for thousands of processors and billions of unknowns. We also describe a version optimized through Cython, that is found to match the speed of C++. The solvers are written from scratch in Python, both the mesh, the MPI domain decomposition, and the temporal integrators. The solvers have been verified and benchmarked on the Shaheen supercomputer at the KAUST supercomputing laboratory, and we are able to show very good scaling up to several thousand cores. A very important part of the implementation is the mesh decomposition (we implement both slab and pencil decompositions) and 3D parallel Fast Fourier Transforms (FFT). The mesh decomposition and FFT routines have been implemented in Python using serial FFT routines (either NumPy, pyFFTW or any other serial FFT module), NumPy array manipulations and with MPI communications handled by MPI for Python (mpi4py). We show how we are able to execute a 3D parallel FFT in Python for a slab mesh decomposition using 4 lines of compact Python code, for which the parallel performance on Shaheen is found to be slightly better than similar routines provided through the FFTW library. For a pencil mesh decomposition 7 lines of code is required to execute a transform

Finite Difference Computing with Exponential Decay Models

Computational Science and Engineering; software Engineering; Programming Technique

Programming for Computations - Python: A Gentle Introduction to Numerical Simulations with Python

Numerical simulations; programming; Pytho

Solving PDEs in Python

This book offers a concise and gentle introduction to finite element programming in Python based on the popular FEniCS software library. Using a series of examples, including the Poisson equation, the equations of linear elasticity, the incompressible Navier–Stokes equations, and systems of nonlinear advection–diffusion–reaction equations, it guides readers through the essential steps to quickly solving a PDE in FEniCS, such as how to define a finite variational problem, how to set boundary conditions, how to solve linear and nonlinear systems, and how to visualize solutions and structure finite element Python programs. This book is open access under a CC BY license

Finite Difference Computing with PDEs: A Modern Software Approach

finite difference methods; programming; python; verification; numerical methods; differential equation

Solving PDEs in Python

This book offers a concise and gentle introduction to finite element programming in Python based on the popular FEniCS software library. Using a series of examples, including the Poisson equation, the equations of linear elasticity, the incompressible Navier–Stokes equations, and systems of nonlinear advection–diffusion–reaction equations, it guides readers through the essential steps to quickly solving a PDE in FEniCS, such as how to define a finite variational problem, how to set boundary conditions, how to solve linear and nonlinear systems, and how to visualize solutions and structure finite element Python programs. This book is open access under a CC BY license