Towards Lightweight Data Integration using Multi-workflow Provenance and Data Observability

Modern large-scale scientific discovery requires multidisciplinary collaboration across diverse computing facilities, including High Performance Computing (HPC) machines and the Edge-to-Cloud continuum. Integrated data analysis plays a crucial role in scientific discovery, especially in the current AI era, by enabling Responsible AI development, FAIR, Reproducibility, and User Steering. However, the heterogeneous nature of science poses challenges such as dealing with multiple supporting tools, cross-facility environments, and efficient HPC execution. Building on data observability, adapter system design, and provenance, we propose MIDA: an approach for lightweight runtime Multi-workflow Integrated Data Analysis. MIDA defines data observability strategies and adaptability methods for various parallel systems and machine learning tools. With observability, it intercepts the dataflows in the background without requiring instrumentation while integrating domain, provenance, and telemetry data at runtime into a unified database ready for user steering queries. We conduct experiments showing end-to-end multi-workflow analysis integrating data from Dask and MLFlow in a real distributed deep learning use case for materials science that runs on multiple environments with up to 276 GPUs in parallel. We show near-zero overhead running up to 100,000 tasks on 1,680 CPU cores on the Summit supercomputer.Comment: 10 pages, 5 figures, 2 Listings, 42 references, Paper accepted at IEEE eScience'2

Automatic deployment and reproducibility of workflow on the Cloud using container virtualization

PhD ThesisCloud computing is a service-oriented approach to distributed computing that has many attractive features, including on-demand access to large compute resources. One type of cloud applications are scientific work ows, which are playing an increasingly important role in building applications from heterogeneous components. Work ows are increasingly used in science as a means to capture, share, and publish computational analysis. Clouds can offer a number of benefits to work ow systems, including the dynamic provisioning of the resources needed for computation and storage, which has the potential to dramatically increase the ability to quickly extract new results from the huge amounts of data now being collected. However, there are increasing number of Cloud computing platforms, each with different functionality and interfaces. It therefore becomes increasingly challenging to de ne work ows in a portable way so that they can be run reliably on different clouds. As a consequence, work ow developers face the problem of deciding which Cloud to select and - more importantly for the long-term - how to avoid vendor lock-in. A further issue that has arisen with work ows is that it is common for them to stop being executable a relatively short time after they were created. This can be due to the external resources required to execute a work ow - such as data and services - becoming unavailable. It can also be caused by changes in the execution environment on which the work ow depends, such as changes to a library causing an error when a work ow service is executed. This "work ow decay" issue is recognised as an impediment to the reuse of work ows and the reproducibility of their results. It is becoming a major problem, as the reproducibility of science is increasingly dependent on the reproducibility of scientific work ows. In this thesis we presented new solutions to address these challenges. We propose a new approach to work ow modelling that offers a portable and re-usable description of the work ow using the TOSCA specification language. Our approach addresses portability by allowing work ow components to be systematically specifed and automatically - v - deployed on a range of clouds, or in local computing environments, using container virtualisation techniques. To address the issues of reproducibility and work ow decay, our modelling and deployment approach has also been integrated with source control and container management techniques to create a new framework that e ciently supports dynamic work ow deployment, (re-)execution and reproducibility. To improve deployment performance, we extend the framework with number of new optimisation techniques, and evaluate their effect on a range of real and synthetic work ows.Ministry of Higher Education and Scientific Research in Iraq and Mosul Universit

Designing Traceability into Big Data Systems

Providing an appropriate level of accessibility and traceability to data or process elements (so-called Items) in large volumes of data, often Cloud-resident, is an essential requirement in the Big Data era. Enterprise-wide data systems need to be designed from the outset to support usage of such Items across the spectrum of business use rather than from any specific application view. The design philosophy advocated in this paper is to drive the design process using a so-called description-driven approach which enriches models with meta-data and description and focuses the design process on Item re-use, thereby promoting traceability. Details are given of the description-driven design of big data systems at CERN, in health informatics and in business process management. Evidence is presented that the approach leads to design simplicity and consequent ease of management thanks to loose typing and the adoption of a unified approach to Item management and usage.Comment: 10 pages; 6 figures in Proceedings of the 5th Annual International Conference on ICT: Big Data, Cloud and Security (ICT-BDCS 2015), Singapore July 2015. arXiv admin note: text overlap with arXiv:1402.5764, arXiv:1402.575

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

Managing Workflows on top of a Cloud Computing Orchestrator for using heterogeneous environments on e-Science

[EN] Scientific workflows (SWFs) are widely used to model processes in e-Science. SWFs are executed by means of workflow management systems (WMSs), which orchestrate the workload on top of computing infrastructures. The advent of cloud computing infrastructures has opened the door of using on-demand infrastructures to complement or even replace local infrastructures. However, new issues have arisen, such as the integration of hybrid resources or the compromise between infrastructure reutilisation and elasticity. In this article, we present an ad hoc solution for managing workflows exploiting the capabilities of cloud orchestrators to deploy resources on demand according to the workload and to combine heterogeneous cloud providers (such as on-premise clouds and public clouds) and traditional infrastructures (clusters) to minimise costs and response time. The work does not propose yet another WMS but demonstrates the benefits of the integration of cloud orchestration when running complex workflows. The article shows several configuration experiments from a realistic comparative genomics workflow called Orthosearch, to migrate memory-intensive workload to public infrastructures while keeping other blocks of the experiment running locally. The article computes running time and cost suggesting best practices.This paper wants to acknowledge the support of the EUBrazilCC project, funded by the European Commission (STREP 614048) and the Brazilian MCT/CNPq N. 13/2012, for the use of its infrastructure. The authors would like also to thank the Spanish 'Ministerio de Economia y Competitividad' for the project 'Clusters Virtuales Elasticos y Migrables sobre Infraestructuras Cloud Hibridas' with reference TIN2013-44390-R.Carrión Collado, AA.; Caballer Fernández, M.; Blanquer Espert, I.; Kotowski, N.; Jardim, R.; Dávila, AMR. (2017). Managing Workflows on top of a Cloud Computing Orchestrator for using heterogeneous environments on e-Science. International Journal of Web and Grid Services. 13(4):375-402. doi:10.1504/IJWGS.2017.10003225S37540213

Understanding Legacy Workflows through Runtime Trace Analysis

abstract: When scientific software is written to specify processes, it takes the form of a workflow, and is often written in an ad-hoc manner in a dynamic programming language. There is a proliferation of legacy workflows implemented by non-expert programmers due to the accessibility of dynamic languages. Unfortunately, ad-hoc workflows lack a structured description as provided by specialized management systems, making ad-hoc workflow maintenance and reuse difficult, and motivating the need for analysis methods. The analysis of ad-hoc workflows using compiler techniques does not address dynamic languages - a program has so few constrains that its behavior cannot be predicted. In contrast, workflow provenance tracking has had success using run-time techniques to record data. The aim of this work is to develop a new analysis method for extracting workflow structure at run-time, thus avoiding issues with dynamics. The method captures the dataflow of an ad-hoc workflow through its execution and abstracts it with a process for simplifying repetition. An instrumentation system first processes the workflow to produce an instrumented version, capable of logging events, which is then executed on an input to produce a trace. The trace undergoes dataflow construction to produce a provenance graph. The dataflow is examined for equivalent regions, which are collected into a single unit. The workflow is thus characterized in terms of its treatment of an input. Unlike other methods, a run-time approach characterizes the workflow's actual behavior; including elements which static analysis cannot predict (for example, code dynamically evaluated based on input parameters). This also enables the characterization of dataflow through external tools. The contributions of this work are: a run-time method for recording a provenance graph from an ad-hoc Python workflow, and a method to analyze the structure of a workflow from provenance. Methods are implemented in Python and are demonstrated on real world Python workflows. These contributions enable users to derive graph structure from workflows. Empowered by a graphical view, users can better understand a legacy workflow. This makes the wealth of legacy ad-hoc workflows accessible, enabling workflow reuse instead of investing time and resources into creating a workflow.Dissertation/ThesisMasters Thesis Computer Science 201

Distributed workflows with Jupyter

The designers of a new coordination interface enacting complex workflows have to tackle a dichotomy: choosing a language-independent or language-dependent approach. Language-independent approaches decouple workflow models from the host code's business logic and advocate portability. Language-dependent approaches foster flexibility and performance by adopting the same host language for business and coordination code. Jupyter Notebooks, with their capability to describe both imperative and declarative code in a unique format, allow taking the best of the two approaches, maintaining a clear separation between application and coordination layers but still providing a unified interface to both aspects. We advocate the Jupyter Notebooks’ potential to express complex distributed workflows, identifying the general requirements for a Jupyter-based Workflow Management System (WMS) and introducing a proof-of-concept portable implementation working on hybrid Cloud-HPC infrastructures. As a byproduct, we extended the vanilla IPython kernel with workflow-based parallel and distributed execution capabilities. The proposed Jupyter-workflow (Jw) system is evaluated on common scenarios for High Performance Computing (HPC) and Cloud, showing its potential in lowering the barriers between prototypical Notebooks and production-ready implementations