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

A Taxonomy of Workflow Management Systems for Grid Computing

With the advent of Grid and application technologies, scientists and engineers are building more and more complex applications to manage and process large data sets, and execute scientific experiments on distributed resources. Such application scenarios require means for composing and executing complex workflows. Therefore, many efforts have been made towards the development of workflow management systems for Grid computing. In this paper, we propose a taxonomy that characterizes and classifies various approaches for building and executing workflows on Grids. We also survey several representative Grid workflow systems developed by various projects world-wide to demonstrate the comprehensiveness of the taxonomy. The taxonomy not only highlights the design and engineering similarities and differences of state-of-the-art in Grid workflow systems, but also identifies the areas that need further research.Comment: 29 pages, 15 figure

Dynamic workflow management for large scale scientific applications

The increasing computational and data requirements of scientific applications have made the usage of large clustered systems as well as distributed resources inevitable. Although executing large applications in these environments brings increased performance, the automation of the process becomes more and more challenging. The use of complex workflow management systems has been a viable solution for this automation process. In this thesis, we study a broad range of workflow management tools and compare their capabilities especially in terms of dynamic and conditional structures they support, which are crucial for the automation of complex applications. We then apply some of these tools to two real-life scientific applications: i) simulation of DNA folding, and ii) reservoir uncertainty analysis. Our implementation is based on Pegasus workflow planning tool, DAGMan workflow execution system, Condor-G computational scheduler, and Stork data scheduler. The designed abstract workflows are converted to concrete workflows using Pegasus where jobs are matched to resources; DAGMan makes sure these jobs execute reliably and in the correct order on the remote resources; Condor-G performs the scheduling for the computational tasks and Stork optimizes the data movement between different components. Integrated solution with these tools allows automation of large scale applications, as well as providing complete reliability and efficiency in executing complex workflows. We have also developed a new site selection mechanism on top of these systems, which can choose the most available computing resources for the submission of the tasks. The details of our design and implementation, as well as experimental results are presented

SciTokens: Capability-Based Secure Access to Remote Scientific Data

The management of security credentials (e.g., passwords, secret keys) for computational science workflows is a burden for scientists and information security officers. Problems with credentials (e.g., expiration, privilege mismatch) cause workflows to fail to fetch needed input data or store valuable scientific results, distracting scientists from their research by requiring them to diagnose the problems, re-run their computations, and wait longer for their results. In this paper, we introduce SciTokens, open source software to help scientists manage their security credentials more reliably and securely. We describe the SciTokens system architecture, design, and implementation addressing use cases from the Laser Interferometer Gravitational-Wave Observatory (LIGO) Scientific Collaboration and the Large Synoptic Survey Telescope (LSST) projects. We also present our integration with widely-used software that supports distributed scientific computing, including HTCondor, CVMFS, and XrootD. SciTokens uses IETF-standard OAuth tokens for capability-based secure access to remote scientific data. The access tokens convey the specific authorizations needed by the workflows, rather than general-purpose authentication impersonation credentials, to address the risks of scientific workflows running on distributed infrastructure including NSF resources (e.g., LIGO Data Grid, Open Science Grid, XSEDE) and public clouds (e.g., Amazon Web Services, Google Cloud, Microsoft Azure). By improving the interoperability and security of scientific workflows, SciTokens 1) enables use of distributed computing for scientific domains that require greater data protection and 2) enables use of more widely distributed computing resources by reducing the risk of credential abuse on remote systems.Comment: 8 pages, 6 figures, PEARC '18: Practice and Experience in Advanced Research Computing, July 22--26, 2018, Pittsburgh, PA, US