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

A Survey on Compiler Autotuning using Machine Learning

Since the mid-1990s, researchers have been trying to use machine-learning based approaches to solve a number of different compiler optimization problems. These techniques primarily enhance the quality of the obtained results and, more importantly, make it feasible to tackle two main compiler optimization problems: optimization selection (choosing which optimizations to apply) and phase-ordering (choosing the order of applying optimizations). The compiler optimization space continues to grow due to the advancement of applications, increasing number of compiler optimizations, and new target architectures. Generic optimization passes in compilers cannot fully leverage newly introduced optimizations and, therefore, cannot keep up with the pace of increasing options. This survey summarizes and classifies the recent advances in using machine learning for the compiler optimization field, particularly on the two major problems of (1) selecting the best optimizations and (2) the phase-ordering of optimizations. The survey highlights the approaches taken so far, the obtained results, the fine-grain classification among different approaches and finally, the influential papers of the field.Comment: version 5.0 (updated on September 2018)- Preprint Version For our Accepted Journal @ ACM CSUR 2018 (42 pages) - This survey will be updated quarterly here (Send me your new published papers to be added in the subsequent version) History: Received November 2016; Revised August 2017; Revised February 2018; Accepted March 2018

Enhancing Energy Production with Exascale HPC Methods

High Performance Computing (HPC) resources have become the key actor for achieving more ambitious challenges in many disciplines. In this step beyond, an explosion on the available parallelism and the use of special purpose processors are crucial. With such a goal, the HPC4E project applies new exascale HPC techniques to energy industry simulations, customizing them if necessary, and going beyond the state-of-the-art in the required HPC exascale simulations for different energy sources. In this paper, a general overview of these methods is presented as well as some specific preliminary results.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imagingPostprint (author's final draft

A Holistic Approach to Log Data Analysis in High-Performance Computing Systems: The Case of IBM Blue Gene/Q

The complexity and cost of managing high-performance computing infrastructures are on the rise. Automating management and repair through predictive models to minimize human interventions is an attempt to increase system availability and contain these costs. Building predictive models that are accurate enough to be useful in automatic management cannot be based on restricted log data from subsystems but requires a holistic approach to data analysis from disparate sources. Here we provide a detailed multi-scale characterization study based on four datasets reporting power consumption, temperature, workload, and hardware/software events for an IBM Blue Gene/Q installation. We show that the system runs a rich parallel workload, with low correlation among its components in terms of temperature and power, but higher correlation in terms of events. As expected, power and temperature correlate strongly, while events display negative correlations with load and power. Power and workload show moderate correlations, and only at the scale of components. The aim of the study is a systematic, integrated characterization of the computing infrastructure and discovery of correlation sources and levels to serve as basis for future predictive modeling efforts.Comment: 12 pages, 7 Figure

Control of a train of high purity distillation columns for efficient production of 13C isotopes

It is well-known that high-purity distillation columns are difficult to control due to their ill-conditioned and strongly nonlinear behaviour. The fact that these processes are operated over a wide range of feed compositions and flow rates makes the control design even more challenging. This paper proposes the most suitable control strategies applicable to a series of cascaded distillation column processes. The conditions for control and input-output relations are discusssed in view of the global control strategy. The increase in complexity with increased number of series cascaded distillation column processes is tackled. Uncertainty in the model parameters is discussed with respect to the dynamics of the global train distillation process. The main outcome of this work is insight into the possible control methodologies for this particular class of distillation processes