funcX: A Federated Function Serving Fabric for Science

Exploding data volumes and velocities, new computational methods and platforms, and ubiquitous connectivity demand new approaches to computation in the sciences. These new approaches must enable computation to be mobile, so that, for example, it can occur near data, be triggered by events (e.g., arrival of new data), be offloaded to specialized accelerators, or run remotely where resources are available. They also require new design approaches in which monolithic applications can be decomposed into smaller components, that may in turn be executed separately and on the most suitable resources. To address these needs we present funcX---a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. funcX's endpoint software can transform existing clouds, clusters, and supercomputers into function serving systems, while funcX's cloud-hosted service provides transparent, secure, and reliable function execution across a federated ecosystem of endpoints. We motivate the need for funcX with several scientific case studies, present our prototype design and implementation, show optimizations that deliver throughput in excess of 1 million functions per second, and demonstrate, via experiments on two supercomputers, that funcX can scale to more than more than 130000 concurrent workers.Comment: Accepted to ACM Symposium on High-Performance Parallel and Distributed Computing (HPDC 2020). arXiv admin note: substantial text overlap with arXiv:1908.0490

Programming models to support data science workflows

Data Science workflows have become a must to progress in many scientific areas such as life, health, and earth sciences. In contrast to traditional HPC workflows, they are more heterogeneous; combining binary executions, MPI simulations, multi-threaded applications, custom analysis (possibly written in Java, Python, C/C++ or R), and real-time processing. Furthermore, in the past, field experts were capable of programming and running small simulations. However, nowadays, simulations requiring hundreds or thousands of cores are widely used and, to this point, efficiently programming them becomes a challenge even for computer sciences. Thus, programming languages and models make a considerable effort to ease the programmability while maintaining acceptable performance. This thesis contributes to the adaptation of High-Performance frameworks to support the needs and challenges of Data Science workflows by extending COMPSs, a mature, general-purpose, task-based, distributed programming model. First, we enhance our prototype to orchestrate different frameworks inside a single programming model so that non-expert users can build complex workflows where some steps require highly optimised state of the art frameworks. This extension includes the @binary, @OmpSs, @MPI, @COMPSs, and @MultiNode annotations for both Java and Python workflows. Second, we integrate container technologies to enable developers to easily port, distribute, and scale their applications to distributed computing platforms. This combination provides a straightforward methodology to parallelise applications from sequential codes along with efficient image management and application deployment that ease the packaging and distribution of applications. We distinguish between static, HPC, and dynamic container management and provide representative use cases for each scenario using Docker, Singularity, and Mesos. Third, we design, implement and integrate AutoParallel, a Python module to automatically find an appropriate task-based parallelisation of affine loop nests and execute them in parallel in a distributed computing infrastructure. It is based on sequential programming and requires one single annotation (the @parallel Python decorator) so that anyone with intermediate-level programming skills can scale up an application to hundreds of cores. Finally, we propose a way to extend task-based management systems to support continuous input and output data to enable the combination of task-based workflows and dataflows (Hybrid Workflows) using one single programming model. Hence, developers can build complex Data Science workflows with different approaches depending on the requirements without the effort of combining several frameworks at the same time. Also, to illustrate the capabilities of Hybrid Workflows, we have built a Distributed Stream Library that can be easily integrated with existing task-based frameworks to provide support for dataflows. The library provides a homogeneous, generic, and simple representation of object and file streams in both Java and Python; enabling complex workflows to handle any data type without dealing directly with the streaming back-end.Els fluxos de treball de Data Science s’han convertit en una necessitat per progressar en moltes àrees científiques com les ciències de la vida, la salut i la terra. A diferència dels fluxos de treball tradicionals per a la CAP, els fluxos de Data Science són més heterogenis; combinant l’execució de binaris, simulacions MPI, aplicacions multiprocés, anàlisi personalitzats (possiblement escrits en Java, Python, C / C ++ o R) i computacions en temps real. Mentre que en el passat els experts de cada camp eren capaços de programar i executar petites simulacions, avui dia, aquestes simulacions representen un repte fins i tot per als experts ja que requereixen centenars o milers de nuclis. Per aquesta raó, els llenguatges i models de programació actuals s’esforcen considerablement en incrementar la programabilitat mantenint un rendiment acceptable. Aquesta tesi contribueix a l’adaptació de models de programació per a la CAP per afrontar les necessitats i reptes dels fluxos de Data Science estenent COMPSs, un model de programació distribuïda madur, de propòsit general, i basat en tasques. En primer lloc, millorem el nostre prototip per orquestrar diferent programari per a que els usuaris no experts puguin crear fluxos complexos usant un únic model on alguns passos requereixin tecnologies altament optimitzades. Aquesta extensió inclou les anotacions de @binary, @OmpSs, @MPI, @COMPSs, i @MultiNode per a fluxos en Java i Python. En segon lloc, integrem tecnologies de contenidors per permetre als desenvolupadors portar, distribuir i escalar fàcilment les seves aplicacions en plataformes distribuïdes. A més d’una metodologia senzilla per a paral·lelitzar aplicacions a partir de codis seqüencials, aquesta combinació proporciona una gestió d’imatges i una implementació d’aplicacions eficients que faciliten l’empaquetat i la distribució d’aplicacions. Distingim entre la gestió de contenidors estàtica, CAP i dinàmica i proporcionem casos d’ús representatius per a cada escenari amb Docker, Singularity i Mesos. En tercer lloc, dissenyem, implementem i integrem AutoParallel, un mòdul de Python per determinar automàticament la paral·lelització basada en tasques de nius de bucles afins i executar-los en paral·lel en una infraestructura distribuïda. AutoParallel està basat en programació seqüencial, requereix una sola anotació (el decorador @parallel) i permet a un usuari intermig escalar una aplicació a centenars de nuclis. Finalment, proposem una forma d’estendre els sistemes basats en tasques per admetre dades d’entrada i sortida continus; permetent així la combinació de fluxos de treball i dades (Fluxos Híbrids) en un únic model. Conseqüentment, els desenvolupadors poden crear fluxos complexos seguint diferents patrons sense l’esforç de combinar diversos models al mateix temps. A més, per a il·lustrar les capacitats dels Fluxos Híbrids, hem creat una biblioteca (DistroStreamLib) que s’integra fàcilment amb els models basats en tasques per suportar fluxos de dades. La biblioteca proporciona una representació homogènia, genèrica i simple de seqüències contínues d’objectes i arxius en Java i Python; permetent gestionar qualsevol tipus de dades sense tractar directament amb el back-end de streaming.Los flujos de trabajo de Data Science se han convertido en una necesidad para progresar en muchas áreas científicas como las ciencias de la vida, la salud y la tierra. A diferencia de los flujos de trabajo tradicionales para la CAP, los flujos de Data Science son más heterogéneos; combinando la ejecución de binarios, simulaciones MPI, aplicaciones multiproceso, análisis personalizados (posiblemente escritos en Java, Python, C/C++ o R) y computaciones en tiempo real. Mientras que en el pasado los expertos de cada campo eran capaces de programar y ejecutar pequeñas simulaciones, hoy en día, estas simulaciones representan un desafío incluso para los expertos ya que requieren cientos o miles de núcleos. Por esta razón, los lenguajes y modelos de programación actuales se esfuerzan considerablemente en incrementar la programabilidad manteniendo un rendimiento aceptable. Esta tesis contribuye a la adaptación de modelos de programación para la CAP para afrontar las necesidades y desafíos de los flujos de Data Science extendiendo COMPSs, un modelo de programación distribuida maduro, de propósito general, y basado en tareas. En primer lugar, mejoramos nuestro prototipo para orquestar diferentes software para que los usuarios no expertos puedan crear flujos complejos usando un único modelo donde algunos pasos requieran tecnologías altamente optimizadas. Esta extensión incluye las anotaciones de @binary, @OmpSs, @MPI, @COMPSs, y @MultiNode para flujos en Java y Python. En segundo lugar, integramos tecnologías de contenedores para permitir a los desarrolladores portar, distribuir y escalar fácilmente sus aplicaciones en plataformas distribuidas. Además de una metodología sencilla para paralelizar aplicaciones a partir de códigos secuenciales, esta combinación proporciona una gestión de imágenes y una implementación de aplicaciones eficientes que facilitan el empaquetado y la distribución de aplicaciones. Distinguimos entre gestión de contenedores estática, CAP y dinámica y proporcionamos casos de uso representativos para cada escenario con Docker, Singularity y Mesos. En tercer lugar, diseñamos, implementamos e integramos AutoParallel, un módulo de Python para determinar automáticamente la paralelización basada en tareas de nidos de bucles afines y ejecutarlos en paralelo en una infraestructura distribuida. AutoParallel está basado en programación secuencial, requiere una sola anotación (el decorador @parallel) y permite a un usuario intermedio escalar una aplicación a cientos de núcleos. Finalmente, proponemos una forma de extender los sistemas basados en tareas para admitir datos de entrada y salida continuos; permitiendo así la combinación de flujos de trabajo y datos (Flujos Híbridos) en un único modelo. Consecuentemente, los desarrolladores pueden crear flujos complejos siguiendo diferentes patrones sin el esfuerzo de combinar varios modelos al mismo tiempo. Además, para ilustrar las capacidades de los Flujos Híbridos, hemos creado una biblioteca (DistroStreamLib) que se integra fácilmente a los modelos basados en tareas para soportar flujos de datos. La biblioteca proporciona una representación homogénea, genérica y simple de secuencias continuas de objetos y archivos en Java y Python; permitiendo manejar cualquier tipo de datos sin tratar directamente con el back-end de streaming.Postprint (published version

INDIGO-DataCloud: a Platform to Facilitate Seamless Access to E-Infrastructures

[EN] This paper describes the achievements of the H2020 project INDIGO-DataCloud. The project has provided e-infrastructures with tools, applications and cloud framework enhancements to manage the demanding requirements of scientific communities, either locally or through enhanced interfaces. The middleware developed allows to federate hybrid resources, to easily write, port and run scientific applications to the cloud. In particular, we have extended existing PaaS (Platform as a Service) solutions, allowing public and private e-infrastructures, including those provided by EGI, EUDAT, and Helix Nebula, to integrate their existing services and make them available through AAI services compliant with GEANT interfederation policies, thus guaranteeing transparency and trust in the provisioning of such services. Our middleware facilitates the execution of applications using containers on Cloud and Grid based infrastructures, as well as on HPC clusters. Our developments are freely downloadable as open source components, and are already being integrated into many scientific applications.INDIGO-Datacloud has been funded by the European Commision H2020 research and innovation program under grant agreement RIA 653549.Salomoni, D.; Campos, I.; Gaido, L.; Marco, J.; Solagna, P.; Gomes, J.; Matyska, L.... (2018). INDIGO-DataCloud: a Platform to Facilitate Seamless Access to E-Infrastructures. Journal of Grid Computing. 16(3):381-408. https://doi.org/10.1007/s10723-018-9453-3S381408163García, A.L., Castillo, E.F.-d., Puel, M.: Identity federation with VOMS in cloud infrastructures. In: 2013 IEEE 5Th International Conference on Cloud Computing Technology and Science, pp 42–48 (2013)Chadwick, D.W., Siu, K., Lee, C., Fouillat, Y., Germonville, D.: Adding federated identity management to OpenStack. Journal of Grid Computing 12(1), 3–27 (2014)Craig, A.L.: A design space review for general federation management using keystone. 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The rockerverse : packages and applications for containerisation with R

The Rocker Project provides widely used Docker images for R across different application scenarios. This article surveys downstream projects that build upon the Rocker Project images and presents the current state of R packages for managing Docker images and controlling containers. These use cases cover diverse topics such as package development, reproducible research, collaborative work, cloud-based data processing, and production deployment of services. The variety of applications demonstrates the power of the Rocker Project specifically and containerisation in general. Across the diverse ways to use containers, we identified common themes: reproducible environments, scalability and efficiency, and portability across clouds. We conclude that the current growth and diversification of use cases is likely to continue its positive impact, but see the need for consolidating the Rockerverse ecosystem of packages, developing common practices for applications, and exploring alternative containerisation software

Interoperable and scalable data analysis with microservices: applications in metabolomics.

Developing a robust and performant data analysis workflow that integrates all necessary components whilst still being able to scale over multiple compute nodes is a challenging task. We introduce a generic method based on the microservice architecture, where software tools are encapsulated as Docker containers that can be connected into scientific workflows and executed using the Kubernetes container orchestrator. We developed a Virtual Research Environment (VRE) which facilitates rapid integration of new tools and developing scalable and interoperable workflows for performing metabolomics data analysis. The environment can be launched on-demand on cloud resources and desktop computers. IT-expertise requirements on the user side are kept to a minimum, and workflows can be re-used effortlessly by any novice user. We validate our method in the field of metabolomics on two mass spectrometry, one nuclear magnetic resonance spectroscopy and one fluxomics study. We showed that the method scales dynamically with increasing availability of computational resources. We demonstrated that the method facilitates interoperability using integration of the major software suites resulting in a turn-key workflow encompassing all steps for mass-spectrometry-based metabolomics including preprocessing, statistics and identification. Microservices is a generic methodology that can serve any scientific discipline and opens up for new types of large-scale integrative science. The PhenoMeNal consortium maintains a web portal (https://portal.phenomenal-h2020.eu) providing a GUI for launching the Virtual Research Environment. The GitHub repository https://github.com/phnmnl/ hosts the source code of all projects. Supplementary data are available at Bioinformatics online

CloudOps: Towards the Operationalization of the Cloud Continuum: Concepts, Challenges and a Reference Framework

The current trend of developing highly distributed, context aware, heterogeneous computing intense and data-sensitive applications is changing the boundaries of cloud computing. Encouraged by the growing IoT paradigm and with flexible edge devices available, an ecosystem of a combination of resources, ranging from high density compute and storage to very lightweight embedded computers running on batteries or solar power, is available for DevOps teams from what is known as the Cloud Continuum. In this dynamic context, manageability is key, as well as controlled operations and resources monitoring for handling anomalies. Unfortunately, the operation and management of such heterogeneous computing environments (including edge, cloud and network services) is complex and operators face challenges such as the continuous optimization and autonomous (re-)deployment of context-aware stateless and stateful applications where, however, they must ensure service continuity while anticipating potential failures in the underlying infrastructure. In this paper, we propose a novel CloudOps workflow (extending the traditional DevOps pipeline), proposing techniques and methods for applications’ operators to fully embrace the possibilities of the Cloud Continuum. Our approach will support DevOps teams in the operationalization of the Cloud Continuum. Secondly, we provide an extensive explanation of the scope, possibilities and future of the CloudOps.This research was funded by the European project PIACERE (Horizon 2020 Research and Innovation Programme, under grant agreement No. 101000162)

A survey of the European Open Science Cloud services for expanding the capacity and capabilities of multidisciplinary scientific applications

Open Science is a paradigm in which scientific data, procedures, tools and results are shared transparently and reused by society. The European Open Science Cloud (EOSC) initiative is an effort in Europe to provide an open, trusted, virtual and federated computing environment to execute scientific applications and store, share and reuse research data across borders and scientific disciplines. Additionally, scientific services are becoming increasingly data-intensive, not only in terms of computationally intensive tasks but also in terms of storage resources. To meet those resource demands, computing paradigms such as High-Performance Computing (HPC) and Cloud Computing are applied to e-science applications. However, adapting applications and services to these paradigms is a challenging task, commonly requiring a deep knowledge of the underlying technologies, which often constitutes a general barrier to its uptake by scientists. In this context, EOSC-Synergy, a collaborative project involving more than 20 institutions from eight European countries pooling their knowledge and experience to enhance EOSC’s capabilities and capacities, aims to bring EOSC closer to the scientific communities. This article provides a summary analysis of the adaptations made in the ten thematic services of EOSC-Synergy to embrace this paradigm. These services are grouped into four categories: Earth Observation, Environment, Biomedicine, and Astrophysics. The analysis will lead to the identification of commonalities, best practices and common requirements, regardless of the thematic area of the service. Experience gained from the thematic services can be transferred to new services for the adoption of the EOSC ecosystem framework. The article made several recommendations for the integration of thematic services in the EOSC ecosystem regarding Authentication and Authorization (federated regional or thematic solutions based on EduGAIN mainly), FAIR data and metadata preservation solutions (both at cataloguing and data preservation—such as EUDAT’s B2SHARE), cloud platform-agnostic resource management services (such as Infrastructure Manager) and workload management solutions.This work was supported by the European Union’s Horizon 2020 research and innovation programme under grant agreement No 857647, EOSC-Synergy, European Open Science Cloud - Expanding Capacities by building Capabilities. Moreover, this work is partially funded by grant No 2015/24461-2, São Paulo Research Foundation (FAPESP). Francisco Brasileiro is a CNPq/Brazil researcher (grant 308027/2020-5).Peer Reviewed"Article signat per 20 autors/es: Amanda Calatrava, Hernán Asorey, Jan Astalos, Alberto Azevedo, Francesco Benincasa, Ignacio Blanquer, Martin Bobak, Francisco Brasileiro, Laia Codó, Laura del Cano, Borja Esteban, Meritxell Ferret, Josef Handl, Tobias Kerzenmacher, Valentin Kozlov, Aleš Křenek, Ricardo Martins, Manuel Pavesio, Antonio Juan Rubio-Montero, Juan Sánchez-Ferrero "Postprint (published version