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1. Accelerating Scientific Workflows on HPC Platforms with In Situ Processing

   https://doi.org/10.1109/CCGrid54584.2022.00009  

   Do, Tu Mai ; Pottier, Loic ; Yildiz, Orcun ; Vahi, Karan ; Krawczuk, Patrycja ; Peterka, Tom ; Deelman, Ewa ( May 2022 , 2022 22nd IEEE International Symposium on Cluster, Cloud and Internet Computing (CCGrid))

   Scientific workflows drive most modern large-scale science breakthroughs by allowing scientists to define their computations as a set of jobs executed in a given order based on their data dependencies. Workflow management systems (WMSs) have become key to automating scientific workflows-executing computational jobs and orchestrating data transfers between those jobs running on complex high-performance computing (HPC) platforms. Traditionally, WMSs use files to communicate between jobs: a job writes out files that are read by other jobs. However, HPC machines face a growing gap between their storage and compute capabilities. To address that concern, the scientific community has adopted a new approach called in situ, which bypasses costly parallel filesystem I/O operations with faster in-memory or in-network communications. When using in situ approaches, communication and computations can be interleaved. In this work, we leverage the Decaf in situ dataflow framework to accelerate task-based scientific workflows managed by the Pegasus WMS, by replacing file communications with faster MPI messaging. We propose a new execution engine that uses Decaf to manage communications within a sub-workflow (i.e., set of jobs) to optimize inter-job communications. We consider two workflows in this study: (i) a synthetic workflow that benchmarks and compares file- and MPI-based communication; andmore »(ii) a realistic bioinformatics workflow that computes mu-tational overlaps in the human genome. Experiments show that in situ communication can improve the bioinformatics workflow execution time by 22% to 30% compared with file communication. Our results motivate further opportunities and challenges for bridging traditional WMSs with in situ frameworks.« less
2. WfBench: Automated Generation of Scientific Workflow Benchmarks

   Coleman, T. ; Casanova, H. ; Maheswari, K. ; Pottier, L. ; Wilkinson, S. ; Wozniak, J. ; Suter, F. ; Shankar, M. ; Ferreira da Silva, R. ( January 2022 , Proc. of the 13th International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer System (PBMS))

   The prevalence of scientific workflows with high computational demands calls for their execution on various distributed computing platforms, including large-scale leadership-class high-performance computing (HPC) clusters. To handle the deployment, monitoring, and optimization of workflow executions, many workflow systems have been developed over the past decade. There is a need for workflow benchmarks that can be used to evaluate the performance of workflow systems on current and future software stacks and hardware platforms. We present a generator of realistic workflow benchmark specifications that can be translated into benchmark code to be executed with current workflow systems. Our approach generates workflow tasks with arbitrary performance characteristics (CPU, memory, and I/O usage) and with realistic task dependency structures based on those seen in production workflows. We present experimental results that show that our approach generates benchmarks that are representative of production workflows, and conduct a case study to demonstrate the use and usefulness of our generated benchmarks to evaluate the performance of workflow systems under different configuration scenarios.
3. Evaluating Asynchronous Parallel I/O on HPC Systems

   https://doi.org/10.1109/IPDPS54959.2023.00030  

   Ravi, John ; Byna, Suren ; Koziol, Quincey ; Tang, Houjun ; Becchi, Michela ( May 2023 , 10.1109/IPDPS54959.2023.00030)

   Parallel I/O is an effective method to optimize data movement between memory and storage for many scientific applications. Poor performance of traditional disk-based file systems has led to the design of I/O libraries which take advantage of faster memory layers, such as on-node memory, present in high-performance computing (HPC) systems. By allowing caching and prefetching of data for applications alternating computation and I/O phases, a faster memory layer also provides opportunities for hiding the latency of I/O phases by overlapping them with computation phases, a technique called asynchronous I/O. Since asynchronous parallel I/O in HPC systems is still in the initial stages of development, there hasn't been a systematic study of the factors affecting its performance.In this paper, we perform a systematic study of various factors affecting the performance and efficacy of asynchronous I/O, we develop a performance model to estimate the aggregate I/O bandwidth achievable by iterative applications using synchronous and asynchronous I/O based on past observations, and we evaluate the performance of the recently developed asynchronous I/O feature of a parallel I/O library (HDF5) using benchmarks and real-world science applications. Our study covers parallel file systems on two large-scale HPC systems: Summit and Cori, the former with amore »GPFS storage and the latter with a Lustre parallel file system.« less
4. X-composer: enabling cross-environments in-situ workflows between HPC and cloud

   https://doi.org/10.1145/3468267.3470621  

   Li, Feng ; Wang, Dali ; Yan, Feng ; Song, Fengguang ( July 2021 , Proceedings of the Platform for Advanced Scientific Computing Conference)

   As large-scale scientific simulations and big data analyses become more popular, it is increasingly more expensive to store huge amounts of raw simulation results to perform post-analysis. To minimize the expensive data I/O, “in-situ” analysis is a promising approach, where data analysis applications analyze the simulation generated data on the fly without storing it first. However, it is challenging to organize, transform, and transport data at scales between two semantically different ecosystems due to the distinct software and hardware difference. To tackle these challenges, we design and implement the X-Composer framework. X-Composer connects cross-ecosystem applications to form an “in-situ” scientific workflow, and provides a unified approach and recipe for supporting such hybrid in-situ workflows on distributed heterogeneous resources. X-Composer reorganizes simulation data as continuous data streams and feeds them seamlessly into the Cloud-based stream processing services to minimize I/O overheads. For evaluation, we use X-Composer to set up and execute a cross-ecosystem workflow, which consists of a parallel Computational Fluid Dynamics simulation running on HPC, and a distributed Dynamic Mode Decomposition analysis application running on Cloud. Our experimental results show that X-Composer can seamlessly couple HPC and Big Data jobs in their own native environments, achieve good scalability, and providemore »high-fidelity analytics for ongoing simulations in real-time.« less
5. Twitter-Based Knowledge Graph for Researchers

   Vincent, Kyle ; Meno, Emma ( May 2020 , Virginia tech)

   The Twitter-Based Knowledge Graph for Researchers project is an effort to construct a knowledge graph of computation-based tasks and corresponding outputs. It will be utilized by subject matter experts, statisticians, and developers. A knowledge graph is a directed graph of knowledge accumulated from a variety of sources. For our application, Subject Matter Experts (SMEs) are experts in their respective non-computer science fields, but are not necessarily experienced with running heavy computation on datasets. As a result, they find it difficult to generate workflows for their projects involving Twitter data and advanced analysis. Workflow management systems and libraries that facilitate computation are only practical when the users of these systems understand what analysis they need to perform. Our goal is to bridge this gap in understanding. Our queryable knowledge graph will generate a visual workflow for these experts and researchers to achieve their project goals. After meeting with our client, we established two primary deliverables. First, we needed to create an ontology of all Twitter-related information that an SME might want to answer. Secondly, we needed to build a knowledge graph based on this ontology and produce a set of APIs to trigger a set of network algorithms based on themore »information queried to the graph. An ontology is simply the class structure/schema for the graph. Throughout future meetings, we established some more specific additional requirements. Most importantly, the client stressed that users should be able to bring their own data and add it to our knowledge graph. As more research is completed and new technologies are released, it will be important to be able to edit and add to the knowledge graph. Next, we must be able to provide metrics about the data itself. These metrics will be useful for both our own work, and future research surrounding graph search problems and search optimization. Additionally, our system should provide users with information regarding the original domain that the algorithms and workflows were run against. That way they can choose the best workflow for their data. The project team first conducted a literature review, reading reports from the CS5604 Information Retrieval courses in 2016 and 2017 to extract information related to Twitter data and algorithms. This information was used to construct our raw ontology in Google Sheets, which contained a set of dataset-algorithm-dataset tuples. The raw ontology was then converted into nodes and edges csv files for building the knowledge graph. After implementing our original solution on a CentOS virtual machine hosted by the Virginia Tech Department of Computer Science, we transitioned our solution to Grakn, an open-source knowledge graph database that supports hypergraph functionality. When finalizing our workflow paths, we noted some nodes depended on completion of two or more inputs, representing an ”AND” edge. This phenomenon is modeled as a hyperedge with Grakn, initiating our transition from Neo4J to Grakn. Currently, our system supports queries through the console, where a user can type a Graql statement to retrieve information about data in the graph, from relationships to entities to derived rules. The user can also interact with the data via Grakn's data visualizer: Workbase. The user can enter Graql queries to visualize connections within the knowledge graph.« less