HPC Extensions to the OpenKIM Processing Pipeline

Daniel S Karls, Steven M. Clark, Brendon A. Waters, Ryan S Elliott, Ellad B. Tadmor

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

1 Scopus citations

Abstract

The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway that archives fully functional computer implementations of interatomic models (potentials and force fields) and simulation codes that use them to compute material properties. Interatomic models are coupled with compatible simulation codes and executed in a fully automated manner by the OpenKIM processing pipeline, a cloud-based computation platform. The pipeline as previously introduced in the literature was insufficient to support the large volume and scale of computations that have become necessary within the materials science community. Accordingly, we present extensions made to the pipeline that allow it to utilize High-Performance Computing (HPC) resources in an efficient and performant fashion.

Original languageEnglish (US)
Title of host publicationProceedings - 2022 IEEE 18th International Conference on e-Science, eScience 2022
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages278-283
Number of pages6
ISBN (Electronic)9781665461245
DOIs
StatePublished - 2022
Event18th IEEE International Conference on e-Science, eScience 2022 - Salt Lake City, United States
Duration: Oct 10 2022Oct 14 2022

Publication series

NameProceedings - 2022 IEEE 18th International Conference on e-Science, eScience 2022

Conference

Conference18th IEEE International Conference on e-Science, eScience 2022
Country/TerritoryUnited States
CitySalt Lake City
Period10/10/2210/14/22

Bibliographical note

Funding Information:
The authors wish to acknowledge support from the Science Gateways Community Institute (SGCI) [3]. This work also used the Extreme Science and Engineering Discovery Environment (XSEDE) [4], which is supported by National Science Foundation grant number ACI-1548562. Specifically, this work used the Stampede2 cluster at the Texas Advanced Computing Center (TACC) and Jetstream [25] services hosted at Indiana University and TACC through allocation TG-MAT200008. Finally, we are grateful to XSEDE for enabling S. M. Clark to work with us through the Extended Collaborative Support Service (ECSS) [26] program. This work is supported by the National Science Foundation under awards DMR-1834251 and DMR-1834332.

Funding Information:
This work is supported by the National Science Foundation under awards DMR-1834251 and DMR-1834332

Publisher Copyright:
© 2022 IEEE.

Keywords

  • cyberinfrastructure
  • high-performance computing
  • molecular dynamics

Fingerprint

Dive into the research topics of 'HPC Extensions to the OpenKIM Processing Pipeline'. Together they form a unique fingerprint.

Cite this