arXiv subjects

Daniel S. Katz

Publications and source records attributed to Daniel S. Katz.

At least 37 records · Page 2Linked to original sources

arXiv2023

FAIR for AI: An interdisciplinary and international community building perspective

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been re-interpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022.

cs.CY↗

arXiv2023

The Changing Role of RSEs over the Lifetime of Parsl

This position paper describes the Parsl open source research software project and its various phases over seven years. It defines four types of research software engineers (RSEs) who have been important to the project in those phases; we believe this is also applicable to other research software projects.

cs.SE↗

arXiv2023

Wanted: standards for automatic reproducibility of computational experiments

Those seeking to reproduce a computational experiment often need to manually look at the code to see how to build necessary libraries, configure parameters, find data, and invoke the experiment; it is not automatic. Automatic reproducibility is a more stringent goal, but working towards it would benefit the community. This work discusses a machine-readable language for specifying how to execute a computational experiment. We invite interested stakeholders to discuss this language at https://github.com/charmoniumQ/execution-description .

cs.SE↗

arXiv2023

Fine-grained Policy-driven I/O Sharing for Burst Buffers

A burst buffer is a common method to bridge the performance gap between the I/O needs of modern supercomputing applications and the performance of the shared file system on large-scale supercomputers. However, existing I/O sharing methods require resource isolation, offline profiling, or repeated execution that significantly limit the utilization and applicability of these systems. Here we present ThemisIO, a policy-driven I/O sharing framework for a remote-shared burst buffer: a dedicated group of I/O nodes, each with a local storage device. ThemisIO preserves high utilization by implementing opportunity fairness so that it can reallocate unused I/O resources to other applications. ThemisIO accurately and efficiently allocates I/O cycles among applications, purely based on real-time I/O behavior without requiring user-supplied information or offline-profiled application characteristics. ThemisIO supports a variety of fair sharing policies, such as user-fair, size-fair, as well as composite policies, e.g., group-then-user-fair. All these features are enabled by its statistical token design. ThemisIO can alter the execution order of incoming I/O requests based on assigned tokens to precisely balance I/O cycles between applications via time slicing, thereby enforcing processing isolation. Experiments using I/O benchmarks show that ThemisIO sustains 13.5-13.7% higher I/O throughput and 19.5-40.4% lower performance variation than existing algorithms. For real applications, ThemisIO significantly reduces the slowdown by 59.1-99.8% caused by I/O interference.

cs.DC↗

arXiv2023

Workflows Community Summit 2022: A Roadmap Revolution

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enabling the publication of workflows and their associated products according to the FAIR principles. This document reports on discussions and findings from the 2022 international edition of the Workflows Community Summit that took place on November 29 and 30, 2022.

cs.DC↗

arXiv2023

Overcoming Challenges to Continuous Integration in HPC

Continuous integration (CI) has become a ubiquitous practice in modern software development, with major code hosting services offering free automation on popular platforms. CI offers major benefits, as it enables detecting bugs in code prior to committing changes. While high-performance computing (HPC) research relies heavily on software, HPC machines are not considered "common" platforms. This presents several challenges that hinder the adoption of CI in HPC environments, making it difficult to maintain bug-free HPC projects, and resulting in adverse effects on the research community. In this article, we explore the challenges that impede HPC CI, such as hardware diversity, security, isolation, administrative policies, and non-standard authentication, environments, and job submission mechanisms. We propose several solutions that could enhance the quality of HPC software and the experience of developers. Implementing these solutions would require significant changes at HPC centers, but if these changes are made, it would ultimately enable faster and better science.

cs.DC↗

arXiv2023

Research Software Engineers: Career Entry Points and Training Gaps

As software has become more essential to research across disciplines, and as the recognition of this fact has grown, the importance of professionalizing the development and maintenance of this software has also increased. The community of software professionals who work on this software have come together under the title Research Software Engineer (RSE) over the last decade. This has led to the formalization of RSE roles and organized RSE groups in universities, national labs, and industry. This, in turn, has created the need to understand how RSEs come into this profession and into these groups, how to further promote this career path to potential members, as well as the need to understand what training gaps need to be filled for RSEs coming from different entry points. We have categorized three main classifications of entry paths into the RSE profession and identified key elements, both advantages and disadvantages, that should be acknowledged and addressed by the broader research community in order to attract and retain a talented and diverse pool of future RSEs.

cs.SE↗

arXiv2022

Giving RSEs a Larger Stage through the Better Scientific Software Fellowship

The Better Scientific Software Fellowship (BSSwF) was launched in 2018 to foster and promote practices, processes, and tools to improve developer productivity and software sustainability of scientific codes. BSSwF's vision is to grow the community with practitioners, leaders, mentors, and consultants to increase the visibility of scientific software production and sustainability. Over the last five years, many fellowship recipients and honorable mentions have identified as research software engineers (RSEs). This paper provides case studies from several of the program's participants to illustrate some of the diverse ways BSSwF has benefited both the RSE and scientific communities. In an environment where the contributions of RSEs are too often undervalued, we believe that programs such as BSSwF can be a valuable means to recognize and encourage community members to step outside of their regular commitments and expand on their work, collaborations and ideas for a larger audience.

cs.SE↗

arXiv2022

funcX: Federated Function as a Service for Science

funcX is a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. Unlike centralized FaaS systems, funcX decouples the cloud-hosted management functionality from the edge-hosted execution functionality. funcX's endpoint software can be deployed, by users or administrators, on arbitrary laptops, clouds, clusters, and supercomputers, in effect turning them into function serving systems. funcX's cloud-hosted service provides a single location for registering, sharing, and managing both functions and endpoints. It allows for transparent, secure, and reliable function execution across the federated ecosystem of endpoints--enabling users to route functions to endpoints based on specific needs. funcX uses containers (e.g., Docker, Singularity, and Shifter) to provide common execution environments across endpoints. funcX implements various container management strategies to execute functions with high performance and efficiency on diverse funcX endpoints. funcX also integrates with an in-memory data store and Globus for managing data that may span endpoints. We motivate the need for funcX, present our prototype design and implementation, and demonstrate, via experiments on two supercomputers, that funcX can scale to more than 130 000 concurrent workers. We show that funcX's container warming-aware routing algorithm can reduce the completion time for 3000 functions by up to 61% compared to a randomized algorithm and the in-memory data store can speed up data transfers by up to 3x compared to a shared file system.

cs.DC↗

arXiv2022

Extended Abstract: Productive Parallel Programming with Parsl

Parsl is a parallel programming library for Python that aims to make it easy to specify parallelism in programs and to realize that parallelism on arbitrary parallel and distributed computing systems. Parsl relies on developers annotating Python functions-wrapping either Python or external applications-to indicate that these functions may be executed concurrently. Developers can then link together functions via the exchange of data. Parsl establishes a dynamic dependency graph and sends tasks for execution on connected resources when dependencies are resolved. Parsl's runtime system enables different compute resources to be used, from laptops to supercomputers, without modification to the Parsl program.

cs.DC↗

arXiv2022

A FAIR and AI-ready Higgs boson decay dataset

To enable the reusability of massive scientific datasets by humans and machines, researchers aim to adhere to the principles of findability, accessibility, interoperability, and reusability (FAIR) for data and artificial intelligence (AI) models. This article provides a domain-agnostic, step-by-step assessment guide to evaluate whether or not a given dataset meets these principles. We demonstrate how to use this guide to evaluate the FAIRness of an open simulated dataset produced by the CMS Collaboration at the CERN Large Hadron Collider. This dataset consists of Higgs boson decays and quark and gluon background, and is available through the CERN Open Data Portal. We use additional available tools to assess the FAIRness of this dataset, and incorporate feedback from members of the FAIR community to validate our results. This article is accompanied by a Jupyter notebook to visualize and explore this dataset. This study marks the first in a planned series of articles that will guide scientists in the creation of FAIR AI models and datasets in high energy particle physics.

hep-ex↗

arXiv2021

Evaluating Distributed Execution of Workloads

Resource selection and task placement for distributed execution poses conceptual and implementation difficulties. Although resource selection and task placement are at the core of many tools and workflow systems, the methods are ad hoc rather than being based on models. Consequently, partial and non-interoperable implementations proliferate. We address both the conceptual and implementation difficulties by experimentally characterizing diverse modalities of resource selection and task placement. We compare the architectures and capabilities of two systems: the AIMES middleware and Swift workflow scripting language and runtime. We integrate these systems to enable the distributed execution of Swift workflows on Pilot-Jobs managed by the AIMES middleware. Our experiments characterize and compare alternative execution strategies by measuring the time to completion of heterogeneous uncoupled workloads executed at diverse scale and on multiple resources. We measure the adverse effects of pilot fragmentation and early binding of tasks to resources and the benefits of backfill scheduling across pilots on multiple resources. We then use this insight to execute a multi-stage workflow across five production-grade resources. We discuss the importance and implications for other tools and workflow systems.

cs.DC↗

arXiv2021

A Community Roadmap for Scientific Workflows Research and Development

The landscape of workflow systems for scientific applications is notoriously convoluted with hundreds of seemingly equivalent workflow systems, many isolated research claims, and a steep learning curve. To address some of these challenges and lay the groundwork for transforming workflows research and development, the WorkflowsRI and ExaWorks projects partnered to bring the international workflows community together. This paper reports on discussions and findings from two virtual "Workflows Community Summits" (January and April, 2021). The overarching goals of these workshops were to develop a view of the state of the art, identify crucial research challenges in the workflows community, articulate a vision for potential community efforts, and discuss technical approaches for realizing this vision. To this end, participants identified six broad themes: FAIR computational workflows; AI workflows; exascale challenges; APIs, interoperability, reuse, and standards; training and education; and building a workflows community. We summarize discussions and recommendations for each of these themes.

cs.DC↗

arXiv2021

Extreme Scale Survey Simulation with Python Workflows

The Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) will soon carry out an unprecedented wide, fast, and deep survey of the sky in multiple optical bands. The data from LSST will open up a new discovery space in astronomy and cosmology, simultaneously providing clues toward addressing burning issues of the day, such as the origin of dark energy and and the nature of dark matter, while at the same time yielding data that will, in turn, pose fresh new questions. To prepare for the imminent arrival of this remarkable data set, it is crucial that the associated scientific communities be able to develop the software needed to analyze it. Computational power now available allows us to generate synthetic data sets that can be used as a realistic training ground for such an effort. This effort raises its own challenges -- the need to generate very large simulations of the night sky, scaling up simulation campaigns to large numbers of compute nodes across multiple computing centers with different architectures, and optimizing the complex workload around memory requirements and widely varying wall clock times. We describe here a large-scale workflow that melds together Python code to steer the workflow, Parsl to manage the large-scale distributed execution of workflow components, and containers to carry out the image simulation campaign across multiple sites. Taking advantage of these tools, we developed an extreme-scale computational framework and used it to simulate five years of observations for 300 square degrees of sky area. We describe our experiences and lessons learned in developing this workflow capability, and highlight how the scalability and portability of our approach enabled us to efficiently execute it on up to 4000 compute nodes on two supercomputers.

astro-ph.IM↗

arXiv2021

Software Training in HEP

Long term sustainability of the high energy physics (HEP) research software ecosystem is essential for the field. With upgrades and new facilities coming online throughout the 2020s this will only become increasingly relevant throughout this decade. Meeting this sustainability challenge requires a workforce with a combination of HEP domain knowledge and advanced software skills. The required software skills fall into three broad groups. The first is fundamental and generic software engineering (e.g. Unix, version control,C++, continuous integration). The second is knowledge of domain specific HEP packages and practices (e.g., the ROOT data format and analysis framework). The third is more advanced knowledge involving more specialized techniques. These include parallel programming, machine learning and data science tools, and techniques to preserve software projects at all scales. This paper dis-cusses the collective software training program in HEP and its activities led by the HEP Software Foundation (HSF) and the Institute for Research and Innovation in Software in HEP (IRIS-HEP). The program equips participants with an array of software skills that serve as ingredients from which solutions to the computing challenges of HEP can be formed. Beyond serving the community by ensuring that members are able to pursue research goals, this program serves individuals by providing intellectual capital and transferable skills that are becoming increasingly important to careers in the realm of software and computing, whether inside or outside HEP

hep-ex↗

arXiv2021

Accelerated, Scalable and Reproducible AI-driven Gravitational Wave Detection

The development of reusable artificial intelligence (AI) models for wider use and rigorous validation by the community promises to unlock new opportunities in multi-messenger astrophysics. Here we develop a workflow that connects the Data and Learning Hub for Science, a repository for publishing AI models, with the Hardware Accelerated Learning (HAL) cluster, using funcX as a universal distributed computing service. Using this workflow, an ensemble of four openly available AI models can be run on HAL to process an entire month's worth (August 2017) of advanced Laser Interferometer Gravitational-Wave Observatory data in just seven minutes, identifying all four all four binary black hole mergers previously identified in this dataset and reporting no misclassifications. This approach combines advances in AI, distributed computing, and scientific data infrastructure to open new pathways to conduct reproducible, accelerated, data-driven discovery.

gr-qc↗

arXiv2021

Toward Interlanguage Parallel Scripting for Distributed-Memory Scientific Computing

Scripting languages such as Python and R have been widely adopted as tools for the productive development of scientific software because of the power and expressiveness of the languages and available libraries. However, deploying scripted applications on large-scale parallel computer systems such as the IBM Blue Gene/Q or Cray XE6 is a challenge because of issues including operating system limitations, interoperability challenges, parallel filesystem overheads due to the small file system accesses common in scripted approaches, and other issues. We present here a new approach to these problems in which the Swift scripting system is used to integrate high-level scripts written in Python, R, and Tcl, with native code developed in C, C++, and Fortran, by linking Swift to the library interfaces to the script interpreters. In this approach, Swift handles data management, movement, and marshaling among distributed-memory processes without direct user manipulation of low-level communication libraries such as MPI. We present a technique to efficiently launch scripted applications on large-scale supercomputers using a hierarchical programming model.

cs.DC↗

arXiv2021

Toward Interoperable Cyberinfrastructure: Common Descriptions for Computational Resources and Applications

The user-facing components of the Cyberinfrastructure (CI) ecosystem, science gateways and scientific workflow systems, share a common need of interfacing with physical resources (storage systems and execution environments) to manage data and execute codes (applications). However, there is no uniform, platform-independent way to describe either the resources or the applications. To address this, we propose uniform semantics for describing resources and applications that will be relevant to a diverse set of stakeholders. We sketch a solution to the problem of a common description and catalog of resources: we describe an approach to implementing a resource registry for use by the community and discuss potential approaches to some long-term challenges. We conclude by looking ahead to the application description language.

cs.DC↗