This book consists of eight chapters, five of which provide a summary of the tutorials and workshops organised as part of the cHiPSet Summer School: High-Performance Modelling and Simulation for Big Data Applications Cost Action on “New Trends in Modelling and Simulation in HPC Systems,” which was held in Bucharest (Romania) on September 21–23, 2016. As such it offers a solid foundation for the development of new-generation data-intensive intelligent systems. Modelling and simulation (MS) in the big data era is widely considered the essential tool in science and engineering to substantiate the prediction and analysis of complex systems and natural phenomena. MS offers suitable abstractions to manage the complexity of analysing big data in various scientific and engineering domains. Unfortunately, big data problems are not always easily amenable to efficient MS over HPC (high performance computing). Further, MS communities may lack the detailed expertise required to exploit the full potential of HPC solutions, and HPC architects may not be fully aware of specific MS requirements. The main goal of the Summer School was to improve the participants’ practical skills and knowledge of the novel HPC-driven models and technologies for big data applications. The trainers, who are also the authors of this book, explained how to design, construct, and utilise the complex MS tools that capture many of the HPC modelling needs, from scalability to fault tolerance and beyond. In the final three chapters, the book presents the first outcomes of the school: new ideas and novel results of the research on security aspects in clouds, first prototypes of the complex virtual models of data in big data streams and a data-intensive computing framework for opportunistic networks. It is a valuable reference resource for those wanting to start working in HPC and big data systems, as well as for advanced researchers and practitioners.

This book constitutes the referred proceedings of two workshops held at the 32nd ACM International Conference on Supercomputing, ACM ICS 2018, in Beijing, China, in June 2018. This volume presents the papers that have been accepted for the following workshops: Second International Workshop on High Performance Computing for Advanced Modeling and Simulation in Nuclear Energy and Environmental Science, HPCMS 2018, and First International Workshop on HPC Supported Data Analytics for Edge Computing, HiDEC 2018. The 20 full papers presented during HPCMS 2018 and HiDEC 2018 were carefully reviewed and selected from numerous submissions. The papers reflect such topics as computing methodologies; parallel algorithms; simulation types and techniques; machine learning.

Advanced mathematical techniques and computer simulation play a major role in providing enhanced understanding of conventional materials processing operations such as welding and joining. Many of these numerical models are highly compute-intensive. It is not unusual for an analysis to require several hours of computational time on current supercomputers despite the simplicity of the models being studied. As computer simulations and materials databases grow in complexity, massively parallel computers have become important tools. This paper briefly describes massively parallel computational research at the ORNL with the objective of providing fundamental insight into the welding process.

Although computational modeling and simulation of material deformation was initiated with the study of structurally simple materials and inert environments, there is an increasing demand for predictive simulation of more realistic material structure and physical conditions. In particular, it is recognized that applied mechanical force can plausibly alter chemical reactions inside materials or at material interfaces, though the fundamental reasons for this chemomechanical coupling are studied in a material-speci c manner. Atomistic-level s- ulations can provide insight into the unit processes that facilitate kinetic reactions within complex materials, but the typical nanosecond timescales of such simulations are in contrast to the second-scale to hour-scale timescales of experimentally accessible or technologically relevant timescales. Further, in complex materials these key unit processes are “rare events” due to the high energy barriers associated with those processes. Examples of such rare events include unbinding between two proteins that tether biological cells to extracellular materials [1], unfolding of complex polymers, stiffness and bond breaking in amorphous glass bers and gels [2], and diffusive hops of point defects within crystalline alloys [3].

Computational Materials Engineering: Achieving High Accuracy and Efficiency in Metals Processing Simulations describes the most common computer modeling and simulation techniques used in metals processing, from so-called "fast" models to more advanced multiscale models, also evaluating possible methods for improving computational accuracy and efficiency. Beginning with a discussion of conventional fast models like internal variable models for flow stress and microstructure evolution, the book moves on to advanced multiscale models, such as the CAFÉ method, which give insights into the phenomena occurring in materials in lower dimensional scales. The book then delves into the various methods that have been developed to deal with problems, including long computing times, lack of proof of the uniqueness of the solution, difficulties with convergence of numerical procedures, local minima in the objective function, and ill-posed problems. It then concludes with suggestions on how to improve accuracy and efficiency in computational materials modeling, and a best practices guide for selecting the best model for a particular application. Presents the numerical approaches for high-accuracy calculations Provides researchers with essential information on the methods capable of exact representation of microstructure morphology Helpful to those working on model classification, computing costs, heterogeneous hardware, modeling efficiency, numerical algorithms, metamodeling, sensitivity analysis, inverse method, clusters, heterogeneous architectures, grid environments, finite element, flow stress, internal variable method, microstructure evolution, and more Discusses several techniques to overcome modeling and simulation limitations, including distributed computing methods, (hyper) reduced-order-modeling techniques, regularization, statistical representation of material microstructure, and the Gaussian process Covers both software and hardware capabilities in the area of improved computer efficiency and reduction of computing time