Experiences Porting NAMD to the Data Parallel C++ Programming Model

David J. Hardy, Jaemin Choi, Wei Jiang, Emad Tajkhorshid

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

HPC applications have a growing need to leverage heterogeneous computing resources with a vendor-neutral programming paradigm. Data Parallel C++ is a programming language based on open standards SYCL, providing a vendor-neutral solution. We describe our experiences porting the NAMD molecular dynamics application with its GPU-offload force kernels to SYCL/DPC++. Results are shown that demonstrate correctness of the porting effort.

Original languageEnglish (US)
Title of host publicationProceedings of International Workshop on OpenCL, IWOCL 2022
EditorsWei-Chen Lin
PublisherAssociation for Computing Machinery
ISBN (Electronic)9781450396585
DOIs
StatePublished - May 10 2022
Event2022 International Workshop on OpenCL, IWOCL 2022 - Virtual, Online, United Kingdom
Duration: May 10 2022May 12 2022

Publication series

NameACM International Conference Proceeding Series

Conference

Conference2022 International Workshop on OpenCL, IWOCL 2022
Country/TerritoryUnited Kingdom
CityVirtual, Online
Period5/10/225/12/22

Keywords

  • DPC++
  • Molecular Dynamics
  • NAMD
  • SYCL
  • oneAPI

ASJC Scopus subject areas

  • Human-Computer Interaction
  • Computer Networks and Communications
  • Computer Vision and Pattern Recognition
  • Software

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