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

Toward High-Performance Computing and Big Data Analytics Convergence: The Case of Spark-DIY

Convergence between high-performance computing (HPC) and big data analytics (BDA) is currently an established research area that has spawned new opportunities for unifying the platform layer and data abstractions in these ecosystems. This work presents an architectural model that enables the interoperability of established BDA and HPC execution models, reflecting the key design features that interest both the HPC and BDA communities, and including an abstract data collection and operational model that generates a unified interface for hybrid applications. This architecture can be implemented in different ways depending on the process- and data-centric platforms of choice and the mechanisms put in place to effectively meet the requirements of the architecture. The Spark-DIY platform is introduced in the paper as a prototype implementation of the architecture proposed. It preserves the interfaces and execution environment of the popular BDA platform Apache Spark, making it compatible with any Spark-based application and tool, while providing efficient communication and kernel execution via DIY, a powerful communication pattern library built on top of MPI. Later, Spark-DIY is analyzed in terms of performance by building a representative use case from the hydrogeology domain, EnKF-HGS. This application is a clear example of how current HPC simulations are evolving toward hybrid HPC-BDA applications, integrating HPC simulations within a BDA environment.This work was supported in part by the Spanish Ministry of Economy, Industry and Competitiveness under Grant TIN2016-79637-P(toward Unification of HPC and Big Data Paradigms), in part by the Spanish Ministry of Education under Grant FPU15/00422 TrainingProgram for Academic and Teaching Staff Grant, in part by the Advanced Scientific Computing Research, Office of Science, U.S.Department of Energy, under Contract DE-AC02-06CH11357, and in part by the DOE with under Agreement DE-DC000122495,Program Manager Laura Biven

What does fault tolerant Deep Learning need from MPI?

Deep Learning (DL) algorithms have become the de facto Machine Learning (ML) algorithm for large scale data analysis. DL algorithms are computationally expensive - even distributed DL implementations which use MPI require days of training (model learning) time on commonly studied datasets. Long running DL applications become susceptible to faults - requiring development of a fault tolerant system infrastructure, in addition to fault tolerant DL algorithms. This raises an important question: What is needed from MPI for de- signing fault tolerant DL implementations? In this paper, we address this problem for permanent faults. We motivate the need for a fault tolerant MPI specification by an in-depth consideration of recent innovations in DL algorithms and their properties, which drive the need for specific fault tolerance features. We present an in-depth discussion on the suitability of different parallelism types (model, data and hybrid); a need (or lack thereof) for check-pointing of any critical data structures; and most importantly, consideration for several fault tolerance proposals (user-level fault mitigation (ULFM), Reinit) in MPI and their applicability to fault tolerant DL implementations. We leverage a distributed memory implementation of Caffe, currently available under the Machine Learning Toolkit for Extreme Scale (MaTEx). We implement our approaches by ex- tending MaTEx-Caffe for using ULFM-based implementation. Our evaluation using the ImageNet dataset and AlexNet, and GoogLeNet neural network topologies demonstrates the effectiveness of the proposed fault tolerant DL implementation using OpenMPI based ULFM

Astrophysical Supercomputing with GPUs: Critical Decisions for Early Adopters

General purpose computing on graphics processing units (GPGPU) is dramatically changing the landscape of high performance computing in astronomy. In this paper, we identify and investigate several key decision areas, with a goal of simplyfing the early adoption of GPGPU in astronomy. We consider the merits of OpenCL as an open standard in order to reduce risks associated with coding in a native, vendor-specific programming environment, and present a GPU programming philosophy based on using brute force solutions. We assert that effective use of new GPU-based supercomputing facilities will require a change in approach from astronomers. This will likely include improved programming training, an increased need for software development best-practice through the use of profiling and related optimisation tools, and a greater reliance on third-party code libraries. As with any new technology, those willing to take the risks, and make the investment of time and effort to become early adopters of GPGPU in astronomy, stand to reap great benefits.Comment: 13 pages, 5 figures, accepted for publication in PAS

Workflow environments for advanced cyberinfrastructure platforms

Progress in science is deeply bound to the effective use of high-performance computing infrastructures and to the efficient extraction of knowledge from vast amounts of data. Such data comes from different sources that follow a cycle composed of pre-processing steps for data curation and preparation for subsequent computing steps, and later analysis and analytics steps applied to the results. However, scientific workflows are currently fragmented in multiple components, with different processes for computing and data management, and with gaps in the viewpoints of the user profiles involved. Our vision is that future workflow environments and tools for the development of scientific workflows should follow a holistic approach, where both data and computing are integrated in a single flow built on simple, high-level interfaces. The topics of research that we propose involve novel ways to express the workflows that integrate the different data and compute processes, dynamic runtimes to support the execution of the workflows in complex and heterogeneous computing infrastructures in an efficient way, both in terms of performance and energy. These infrastructures include highly distributed resources, from sensors and instruments, and devices in the edge, to High-Performance Computing and Cloud computing resources. This paper presents our vision to develop these workflow environments and also the steps we are currently following to achieve it.This work has been supported by the Spanish Government (SEV2015-0493), by the Spanish Ministry of Science and Innovation (contract TIN2015-65316-P), by Generalitat de Catalunya (contract 2014-SGR-1051). Javier Conejero postdoctoral contract is co-financed by the Ministry of Economy and Competitiveness under Juan de la Cierva Formacion´ postdoctoral fellowship number FJCI-2015-24651. This work is supported by the H2020 mF2C project (730929) and the CLASS project (780622). The participation of Rosa M Badia in the BDEC2 meetings is supported by the EXDCI project (800957). The dislib library developments are partially funded under the project agreement between BSC and FUJITSU.Peer ReviewedPostprint (author's final draft

Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers