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

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing

Parallel Anisotropic Unstructured Grid Adaptation

Computational fluid dynamics (CFD) has become critical to the design and analysis of aerospace vehicles. Parallel grid adaptation that resolves multiple scales with anisotropy is identified as one of the challenges in the CFD Vision 2030 Study to increase the capacity and capability of CFD simulation. The study also cautions that computer architectures are undergoing a radical change, and dramatic increases in algorithm concurrency will be required to exploit full performance. This paper reviews four different methods to parallel anisotropic grid adaptation. They cover both ends of the spectrum: 1) using existing state-of-the-art software optimized for a single core and modifying it for parallel platforms, and 2) designing and implementing scalable software with incomplete but rapidly maturing functionality. A brief overview for each grid adaptation system is presented in the context of a telescopic approach for multilevel concurrency. These methods employ different approaches to enable parallel execution, which provides a unique opportunity to illustrate the relative behavior of each approach. Qualitative and quantitative metric evaluations are used to draw lessons for future developments in this critical area for parallel CFD simulation

Multi‑physics bi‑directional evolutionary topology optimization on GPU‑architecture

Topology optimization has proven to be viable for use in the preliminary phases of real world design problems. Ultimately, the restricting factor is the computational expense since a multitude of designs need to be considered. This is especially imperative in such fields as aerospace, automotive and biomedical, where the problems involve multiple physical models, typically fluids and structures, requiring excessive computational calculations. One possible solution to this is to implement codes on massively parallel computer architectures, such as graphics processing units (GPUs). The present work investigates the feasibility of a GPU-implemented lattice Boltzmann method for multi-physics topology optimization for the first time. Noticeable differences between the GPU implementation and a central processing unit (CPU) version of the code are observed and the challenges associated with finding feasible solutions in a computational efficient manner are discussed and solved here, for the first time on a multi-physics topology optimization problem. The main goal of this paper is to speed up the topology optimization process for multi-physics problems without restricting the design domain, or sacrificing considerable performance in the objectives. Examples are compared with both standard CPU and various levels of numerical precision GPU codes to better illustrate the advantages and disadvantages of this implementation. A structural and fluid objective topology optimization problem is solved to vary the dependence of the algorithm on the GPU, extending on the previous literature that has only considered structural objectives of non-design dependent load problems. The results of this work indicate some discrepancies between GPU and CPU implementations that have not been seen before in the literature and are imperative to the speed-up of multi-physics topology optimization algorithms using GPUs