Many-Task Computing and Blue Waters

This report discusses many-task computing (MTC) generically and in the context of the proposed Blue Waters systems, which is planned to be the largest NSF-funded supercomputer when it begins production use in 2012. The aim of this report is to inform the BW project about MTC, including understanding aspects of MTC applications that can be used to characterize the domain and understanding the implications of these aspects to middleware and policies. Many MTC applications do not neatly fit the stereotypes of high-performance computing (HPC) or high-throughput computing (HTC) applications. Like HTC applications, by definition MTC applications are structured as graphs of discrete tasks, with explicit input and output dependencies forming the graph edges. However, MTC applications have significant features that distinguish them from typical HTC applications. In particular, different engineering constraints for hardware and software must be met in order to support these applications. HTC applications have traditionally run on platforms such as grids and clusters, through either workflow systems or parallel programming systems. MTC applications, in contrast, will often demand a short time to solution, may be communication intensive or data intensive, and may comprise very short tasks. Therefore, hardware and software for MTC must be engineered to support the additional communication and I/O and must minimize task dispatch overheads. The hardware of large-scale HPC systems, with its high degree of parallelism and support for intensive communication, is well suited for MTC applications. However, HPC systems often lack a dynamic resource-provisioning feature, are not ideal for task communication via the file system, and have an I/O system that is not optimized for MTC-style applications. Hence, additional software support is likely to be required to gain full benefit from the HPC hardware

Large-scale grid-enabled lattice-Boltzmann simulations of complex fluid flow in porous media and under shear

Well designed lattice-Boltzmann codes exploit the essentially embarrassingly parallel features of the algorithm and so can be run with considerable efficiency on modern supercomputers. Such scalable codes permit us to simulate the behaviour of increasingly large quantities of complex condensed matter systems. In the present paper, we present some preliminary results on the large scale three-dimensional lattice-Boltzmann simulation of binary immiscible fluid flows through a porous medium derived from digitised x-ray microtomographic data of Bentheimer sandstone, and from the study of the same fluids under shear. Simulations on such scales can benefit considerably from the use of computational steering and we describe our implementation of steering within the lattice-Boltzmann code, called LB3D, making use of the RealityGrid steering library. Our large scale simulations benefit from the new concept of capability computing, designed to prioritise the execution of big jobs on major supercomputing resources. The advent of persistent computational grids promises to provide an optimal environment in which to deploy these mesoscale simulation methods, which can exploit the distributed nature of compute, visualisation and storage resources to reach scientific results rapidly; we discuss our work on the grid-enablement of lattice-Boltzmann methods in this context.Comment: 17 pages, 6 figures, accepted for publication in Phil.Trans.R.Soc.Lond.

The impact of supercomputers on experimentation: A view from a national laboratory

The relative roles of large scale scientific computers and physical experiments in several science and engineering disciplines are discussed. Increasing dependence on computers is shown to be motivated both by the rapid growth in computer speed and memory, which permits accurate numerical simulation of complex physical phenomena, and by the rapid reduction in the cost of performing a calculation, which makes computation an increasingly attractive complement to experimentation. Computer speed and memory requirements are presented for selected areas of such disciplines as fluid dynamics, aerodynamics, aerothermodynamics, chemistry, atmospheric sciences, astronomy, and astrophysics, together with some examples of the complementary nature of computation and experiment. Finally, the impact of the emerging role of computers in the technical disciplines is discussed in terms of both the requirements for experimentation and the attainment of previously inaccessible information on physical processes

DALiuGE: A Graph Execution Framework for Harnessing the Astronomical Data Deluge

The Data Activated Liu Graph Engine - DALiuGE - is an execution framework for processing large astronomical datasets at a scale required by the Square Kilometre Array Phase 1 (SKA1). It includes an interface for expressing complex data reduction pipelines consisting of both data sets and algorithmic components and an implementation run-time to execute such pipelines on distributed resources. By mapping the logical view of a pipeline to its physical realisation, DALiuGE separates the concerns of multiple stakeholders, allowing them to collectively optimise large-scale data processing solutions in a coherent manner. The execution in DALiuGE is data-activated, where each individual data item autonomously triggers the processing on itself. Such decentralisation also makes the execution framework very scalable and flexible, supporting pipeline sizes ranging from less than ten tasks running on a laptop to tens of millions of concurrent tasks on the second fastest supercomputer in the world. DALiuGE has been used in production for reducing interferometry data sets from the Karl E. Jansky Very Large Array and the Mingantu Ultrawide Spectral Radioheliograph; and is being developed as the execution framework prototype for the Science Data Processor (SDP) consortium of the Square Kilometre Array (SKA) telescope. This paper presents a technical overview of DALiuGE and discusses case studies from the CHILES and MUSER projects that use DALiuGE to execute production pipelines. In a companion paper, we provide in-depth analysis of DALiuGE's scalability to very large numbers of tasks on two supercomputing facilities.Comment: 31 pages, 12 figures, currently under review by Astronomy and Computin

Investigating an API for resilient exascale computing.

Increased HPC capability comes with increased complexity, part counts, and fault occurrences. In- creasing the resilience of systems and applications to faults is a critical requirement facing the viability of exascale systems, as the overhead of traditional checkpoint/restart is projected to outweigh its bene ts due to fault rates outpacing I/O bandwidths. As faults occur and propagate throughout hardware and software layers, pervasive noti cation and handling mechanisms are necessary. This report describes an initial investigation of fault types and programming interfaces to mitigate them. Proof-of-concept APIs are presented for the frequent and important cases of memory errors and node failures, and a strategy proposed for lesystem failures. These involve changes to the operating system, runtime, I/O library, and application layers. While a single API for fault handling among hardware and OS and application system-wide remains elusive, the e ort increased our understanding of both the mountainous challenges and the promising trailheads.

AstroGrid-D: Grid Technology for Astronomical Science

We present status and results of AstroGrid-D, a joint effort of astrophysicists and computer scientists to employ grid technology for scientific applications. AstroGrid-D provides access to a network of distributed machines with a set of commands as well as software interfaces. It allows simple use of computer and storage facilities and to schedule or monitor compute tasks and data management. It is based on the Globus Toolkit middleware (GT4). Chapter 1 describes the context which led to the demand for advanced software solutions in Astrophysics, and we state the goals of the project. We then present characteristic astrophysical applications that have been implemented on AstroGrid-D in chapter 2. We describe simulations of different complexity, compute-intensive calculations running on multiple sites, and advanced applications for specific scientific purposes, such as a connection to robotic telescopes. We can show from these examples how grid execution improves e.g. the scientific workflow. Chapter 3 explains the software tools and services that we adapted or newly developed. Section 3.1 is focused on the administrative aspects of the infrastructure, to manage users and monitor activity. Section 3.2 characterises the central components of our architecture: The AstroGrid-D information service to collect and store metadata, a file management system, the data management system, and a job manager for automatic submission of compute tasks. We summarise the successfully established infrastructure in chapter 4, concluding with our future plans to establish AstroGrid-D as a platform of modern e-Astronomy.Comment: 14 pages, 12 figures Subjects: data analysis, image processing, robotic telescopes, simulations, grid. Accepted for publication in New Astronom

Adaptation, deployment and evaluation of a railway simulator in cloud environments

Many scientific areas make extensive use of computer simulations to study realworld processes. As they become more complex and resource-intensive, traditional programming paradigms running on supercomputers have shown to be limited by their hardware resources. The Cloud and its elastic nature has been increasingly seen as a valid alternative for simulation execution, as it aims to provide virtually infinite resources, thus unlimited scalability. In order to bene t from this, simulators must be adapted to this paradigm since cloud migration tends to add virtualization and communication overhead. This work has the main objective of migrating a power consumption railway simulator to the Cloud, with minimal impact in the original code and preserving performance. We propose a data-centric adaptation based in MapReduce to distribute the simulation load across several nodes while minimising data transmission. We deployed our solution on an Amazon EC2 virtual cluster and measured its performance. We did the same in in our local cluster to compare the solution's performance against the original application when the Cloud's overhead is not present. Our tests show that the resulting application is highly scalable and shows a better overall performance regarding the original simulator in both environments. This document summarises the author's work during the whole adaptation development process .Ingeniería Informátic

Steering in computational science: mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.Comment: 40 pages, 11 figures. Accepted for publication in Contemporary Physic