Publications

Showing 34 results for Author: Swen Boehm

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  • Sep, 2024

    Conference Paper

    Evaluating Performance Portability of Accelerator Programming Models using SPEC ACCEL 1.2 Benchmarks

    As heterogeneous architectures are becoming mainstream for HPC systems, application programmers are looking for programming model implementations that offer both performance and portability across platforms. Two directive-based programming models for accelerator programming that aim at doing this are OpenMP 4/4.5 and OpenACC. Many users want to know the difference between…

  • Apr, 2024

    ORNL Report

    INTERSECT Architecture Specification: System-of-Systems Architecture (Version 0.9)

    Oak Ridge National Laboratory (ORNL)’s Self-driven Experiments for Science / Interconnected Science Ecosystem (INTERSECT) architecture project, titled “An Open Federated Architecture for the Laboratory of the Future”, creates an open federated hardware/software architecture for the laboratory of the future using a novel system of systems (SoS) and microservice architecture…

  • Dec, 2023

    ORNL Report

    INTERSECT Architecture Specification: System-of-systems Architecture (Version 0.5)

    Oak Ridge National Laboratory (ORNL)’s Self-driven Experiments for Science / Interconnected Science Ecosystem (INTERSECT) architecture project, titled “An Open Federated Architecture for the Laboratory of the Future”, creates an open federated hardware/software architecture for the laboratory of the future using a novel system of systems (SoS) and microservice architecture…

  • Nov, 2023

    Conference Paper

    A Big Data Analytics Framework for HPC Log Data: Three Case Studies Using the Titan Supercomputer Log

    Reliability, availability and serviceability (RAS) logs of high performance computing (HPC) resources, when closely investigated in spatial and temporal dimensions, can provide invaluable information regarding system status, performance, and resource utilization. These data are often generated from multiple logging systems and sensors that cover many components of the syst…

  • Nov, 2023

    Conference Paper

    UnifyFS: A User-level Shared File System for Unified Access to Distributed Local Storage

    We introduce UnifyFS, a user-level file system that aggregates node-local storage tiers available on high performance computing (HPC) systems and makes them available to HPC applications under a unified namespace. UnifyFS employs transparent I/O interception, so it does not require changes to application code and is compatible with commonly used HPC I/O libraries. The desi…

  • Nov, 2023

    Conference Paper

    The INTERSECT Open Federated Architecture for the Laboratory of the Future

    A federated instrument-to-edge-to-center architecture is needed to autonomously collect, transfer, store, process, curate, and archive scientific data and reduce human-in-the-loop needs with (a) common interfaces to leverage community and custom software, (b) pluggability to permit adaptable solutions, reuse, and digital twins, and (c) an open standard to enable adoption b…

  • Nov, 2023

    Conference Paper

    SPEChpc 2021 Benchmark Suites for Modern HPC Systems

    The SPEChpc 2021 suites are application-based benchmarks de- signed to measure performance of modern HPC systems. The bench- marks support MPI, MPI+OpenMP, MPI+OpenMP target offload, MPI+OpenACC and are portable across all major HPC platforms.

  • Nov, 2023

    Journal

    SARS-CoV2 Billion-Compound Docking

    This dataset contains ligand conformations and docking scores for 1.4 billion molecules docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro, NSP15, PLPro, RDRP, and the Spike protein. Docking was carried out using the AutoDock-GPU platform on the Summit supercomputer and Google Cloud. The docking procedure employed the Solis Wets search…

  • Nov, 2023

    Journal

    OpenMP application experiences: Porting to accelerated nodes

    As recent enhancements to the OpenMP specification become available in its implementations, there is a need to share the results of experimentation in order to better understand the OpenMP implementation’s behavior in practice, to identify pitfalls, and to learn how the implementations can be effectively deployed in scientific codes. We report on experiences gained and pra…

  • Nov, 2023

    Journal

    Supercomputing Pipelines Search for Therapeutics Against COVID-19

    The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers to search the vast chemical space of potential drugs faster than ever before. We developed a new drug discovery pipeline usin…

  • Nov, 2023

    Conference Paper

    Virtual Framework for Development and Testing of Federation Software Stack

    Softwarization of networked infrastructures combined with containerization of codes promises unprecedented computing capabilities distributed across the federations of computing systems and physical instruments. The development and testing of a software stack that implements these capabilities over an expensive physical production infrastructure is not cost-effective, and…

  • Nov, 2023

    Journal

    High-Throughput Virtual Laboratory for Drug Discovery Using Massive Datasets

    Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a virtual laboratory has been deployed at scale on up to 27,612 GPUs on the Summit supercomputer, allowing an average molecular docking of 19,028 compounds per second. Over one billion compounds were docked to two SARS-Co…

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