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

Parallel eigensolvers in plane-wave Density Functional Theory

We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how a recently proposed algorithm based on Chebyshev polynomials can scale into the tens of thousands of processors, outperforming block conjugate gradient algorithms for large computations

Mapping applications with collectives over sub-communicators on torus networks

pre-printThe placement of tasks in a parallel application on specific nodes of a supercomputer can significantly impact performance. Traditionally, this task mapping has focused on reducing the distance between communicating tasks on the physical network. This minimizes the number of hops that point-to-point messages travel and thus reduces link sharing between messages and contention. However, for applications that use collectives over sub-communicators, this heuristic may not be optimal. Many collectives can benefit from an increase in bandwidth even at the cost of an increase in hop count, especially when sending large messages. For example, placing communicating tasks in a cube configuration rather than a plane or a line on a torus network increases the number of possible paths messages might take. This increases the available bandwidth which can lead to significant performance gains. We have developed Rubik, a tool that provides a simple and intuitive interface to create a wide variety of mappings for structured communication patterns. Rubik supports a number of elementary operations such as splits, tilts, or shifts, that can be combined into a large number of unique patterns. Each operation can be applied to disjoint groups of processes involved in collectives to increase the effective bandwidth. We demonstrate the use of Rubik for improving performance of two parallel codes, pF3D and Qbox, which use collectives over sub-communicators

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie