PaPaS: A Portable, Lightweight, and Generic Framework for Parallel Parameter Studies

The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward since they may need multiple processing tasks and iterations. Furthermore, parameter and performance studies are common approaches used to characterize a simulation, often requiring traversal of a large parameter space. High-performance computers offer practical resources at the expense of users handling the setup, submission, and management of jobs. This work presents the design of PaPaS, a portable, lightweight, and generic workflow framework for conducting parallel parameter and performance studies. Workflows are defined using parameter files based on keyword-value pairs syntax, thus removing from the user the overhead of creating complex scripts to manage the workflow. A parameter set consists of any combination of environment variables, files, partial file contents, and command line arguments. PaPaS is being developed in Python 3 with support for distributed parallelization using SSH, batch systems, and C++ MPI. The PaPaS framework will run as user processes, and can be used in single/multi-node and multi-tenant computing systems. An example simulation using the BehaviorSpace tool from NetLogo and a matrix multiply using OpenMP are presented as parameter and performance studies, respectively. The results demonstrate that the PaPaS framework offers a simple method for defining and managing parameter studies, while increasing resource utilization.Comment: 8 pages, 6 figures, PEARC '18: Practice and Experience in Advanced Research Computing, July 22--26, 2018, Pittsburgh, PA, US

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

Global Grids and Software Toolkits: A Study of Four Grid Middleware Technologies

Grid is an infrastructure that involves the integrated and collaborative use of computers, networks, databases and scientific instruments owned and managed by multiple organizations. Grid applications often involve large amounts of data and/or computing resources that require secure resource sharing across organizational boundaries. This makes Grid application management and deployment a complex undertaking. Grid middlewares provide users with seamless computing ability and uniform access to resources in the heterogeneous Grid environment. Several software toolkits and systems have been developed, most of which are results of academic research projects, all over the world. This chapter will focus on four of these middlewares--UNICORE, Globus, Legion and Gridbus. It also presents our implementation of a resource broker for UNICORE as this functionality was not supported in it. A comparison of these systems on the basis of the architecture, implementation model and several other features is included.Comment: 19 pages, 10 figure

The CloudSME Simulation Platform and its Applications: A Generic Multi-cloud Platform for Developing and Executing Commercial Cloud-based Simulations

Simulation is used in industry to study a large variety of problems ranging from increasing the productivity of a manufacturing system to optimizing the design of a wind turbine. However, some simulation models can be computationally demanding and some simulation projects require time consuming experimentation. High performance computing infrastructures such as clusters can be used to speed up the execution of large models or multiple experiments but at a cost that is often too much for Small and Medium-sized Enterprises (SMEs). Cloud computing presents an attractive, lower cost alternative. However, developing a cloud-based simulation application can again be costly for an SME due to training and development needs, especially if software vendors need to use resources of different heterogeneous clouds to avoid being locked-in to one particular cloud provider. In an attempt to reduce the cost of development of commercial cloud-based simulations, the CloudSME Simulation Platform (CSSP) has been developed as a generic approach that combines an AppCenter with the workflow of the WS-PGRADE/gUSE science gateway framework and the multi-cloud-based capabilities of the CloudBroker Platform. The paper presents the CSSP and two representative case studies from distinctly different areas that illustrate how commercial multi-cloud-based simulations can be created

Probabilistic grid scheduling based on job statistics and monitoring information

This transfer thesis presents a novel, probabilistic approach to scheduling applications on computational Grids based on their historical behaviour, current state of the Grid and predictions of the future execution times and resource utilisation of such applications. The work lays a foundation for enabling a more intuitive, user-friendly and effective scheduling technique termed deadline scheduling. Initial work has established motivation and requirements for a more efficient Grid scheduler, able to adaptively handle dynamic nature of the Grid resources and submitted workload. Preliminary scheduler research identified the need for a detailed monitoring of Grid resources on the process level, and for a tool to simulate non-deterministic behaviour and statistical properties of Grid applications. A simulation tool, GridLoader, has been developed to enable modelling of application loads similar to a number of typical Grid applications. GridLoader is able to simulate CPU utilisation, memory allocation and network transfers according to limits set through command line parameters or a configuration file. Its specific strength is in achieving set resource utilisation targets in a probabilistic manner, thus creating a dynamic environment, suitable for testing the scheduler’s adaptability and its prediction algorithm. To enable highly granular monitoring of Grid applications, a monitoring framework based on the Ganglia Toolkit was developed and tested. The suite is able to collect resource usage information of individual Grid applications, integrate it into standard XML based information flow, provide visualisation through a Web portal, and export data into a format suitable for off-line analysis. The thesis also presents initial investigation of the utilisation of University College London Central Computing Cluster facility running Sun Grid Engine middleware. Feasibility of basic prediction concepts based on the historical information and process meta-data have been successfully established and possible scheduling improvements using such predictions identified. The thesis is structured as follows: Section 1 introduces Grid computing and its major concepts; Section 2 presents open research issues and specific focus of the author’s research; Section 3 gives a survey of the related literature, schedulers, monitoring tools and simulation packages; Section 4 presents the platform for author’s work – the Self-Organising Grid Resource management project; Sections 5 and 6 give detailed accounts of the monitoring framework and simulation tool developed; Section 7 presents the initial data analysis while Section 8.4 concludes the thesis with appendices and references

Making distributed computing infrastructures interoperable and accessible for e-scientists at the level of computational workflows

As distributed computing infrastructures evolve, and as their take up by user communities is growing, the importance of making different types of infrastructures based on a heterogeneous set of middleware interoperable is becoming crucial. This PhD submission, based on twenty scientific publications, presents a unique solution to the challenge of the seamless interoperation of distributed computing infrastructures at the level of workflows. The submission investigates workflow level interoperation inside a particular workflow system (intra-workflow interoperation), and also between different workflow solutions (inter-workflow interoperation). In both cases the interoperation of workflow component execution and the feeding of data into these components workflow components are considered. The invented and developed framework enables the execution of legacy applications and grid jobs and services on multiple grid systems, the feeding of data from heterogeneous file and data storage solutions to these workflow components, and the embedding of non-native workflows to a hosting meta-workflow. Moreover, the solution provides a high level user interface that enables e-scientist end-users to conveniently access the interoperable grid solutions without requiring them to study or understand the technical details of the underlying infrastructure. The candidate has also developed an application porting methodology that enables the systematic porting of applications to interoperable and interconnected grid infrastructures, and facilitates the exploitation of the above technical framework

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

Adaptive structured parallelism

Algorithmic skeletons abstract commonly-used patterns of parallel computation, communication, and interaction. Parallel programs are expressed by interweaving parameterised skeletons analogously to the way in which structured sequential programs are developed, using well-defined constructs. Skeletons provide top-down design composition and control inheritance throughout the program structure. Based on the algorithmic skeleton concept, structured parallelism provides a high-level parallel programming technique which allows the conceptual description of parallel programs whilst fostering platform independence and algorithm abstraction. By decoupling the algorithm specification from machine-dependent structural considerations, structured parallelism allows programmers to code programs regardless of how the computation and communications will be executed in the system platform.Meanwhile, large non-dedicated multiprocessing systems have long posed a challenge to known distributed systems programming techniques as a result of the inherent heterogeneity and dynamism of their resources. Scant research has been devoted to the use of structural information provided by skeletons in adaptively improving program performance, based on resource utilisation. This thesis presents a methodology to improve skeletal parallel programming in heterogeneous distributed systems by introducing adaptivity through resource awareness. As we hypothesise that a skeletal program should be able to adapt to the dynamic resource conditions over time using its structural forecasting information, we have developed ASPara: Adaptive Structured Parallelism. ASPara is a generic methodology to incorporate structural information at compilation into a parallel program, which will help it to adapt at execution