Computer simulations consume and produce huge amounts of raw data files presented in different formats, e.g., HDF5 in computational fluid dynamics simulations. Users often need to analyze domain-specific data based on related data elements from multiple files during the execution of computer simulations. In a raw data analysis, one should identify regions of interest in the data space and retrieve the content of specific related raw data files. Existing solutions, such as FastBit and RAW, are limited to a single raw data file analysis and can only be used after the execution of computer simulations. Scientific Workflow Management Systems (SWMS) can manage the dataflow of computer simulations and register related raw data files at a provenance database. This paper aims to combine the advantages of a dataflow-aware SWMS and the raw data file analysis techniques to allow for queries on raw data file elements that are related, but reside in separate files. We propose a component-based architecture, named as ARMFUL (Analysis of Raw data from Multiple Files) with raw data extraction and indexing techniques, which allows for a direct access to specific elements or regions of raw data space. ARMFUL innovates by using a SWMS provenance database to add a dataflow access path to raw data files. ARMFUL facilitates the invocation of ad-hoc programs and third party tools (e.g., FastBit tool) for raw data analyses. In our experiments, a real parallel computational fluid dynamics is executed, exploring different alternatives of raw data extraction, indexing and analysis.

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Complex scientific experiments from various domains are typically modeled as workflows and executed on large-scale machines using a Parallel Workflow Management System (WMS). Since such executions usually last for hours or days, some WMSs provide user steering support, i.e., they allow users to run data analyses and, depending on the results, adapt the workflows at runtime. A challenge in the parallel execution control design is to manage workflow data for efficient executions while enabling user steering support. Data access for high scalability is typically transaction-oriented, while for data analysis, it is online analytical-oriented so that managing such hybrid workloads makes the challenge even harder. In this work, we present SchalaDB, an architecture with a set of design principles and techniques based on distributed in-memory data management for efficient workflow execution control and user steering. We propose a distributed data design for scalable workflow task scheduling and high availability driven by a parallel and distributed in-memory DBMS. To evaluate our proposal, we develop d-Chiron, a WMS designed according to SchalaDB’s principles. We carry out an extensive experimental evaluation on an HPC cluster with up to 960 computing cores. Among other analyses, we show that even when running data analyses for user steering, SchalaDB’s overhead is negligible for workloads composed of hundreds of concurrent tasks on shared data. Our results encourage workflow engine developers to follow a parallel and distributed data-oriented approach not only for scheduling and monitoring but also for user steering.