HPC Extensions to the OpenKIM Processing Pipeline

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

HPC Extensions to the OpenKIM Processing Pipeline

Distributed, Parallel, and Cluster Computing 2022-05-31 v1

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

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-scale 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.

Keywords

simulation computer architecture compiler optimization

Cite

@article{arxiv.2205.14507,
  title  = {HPC Extensions to the OpenKIM Processing Pipeline},
  author = {Daniel S. Karls and Steven M. Clark and Brendon A. Waters and Ryan S. Elliott and Ellad B. Tadmor},
  journal= {arXiv preprint arXiv:2205.14507},
  year   = {2022}
}

HPC Extensions to the OpenKIM Processing Pipeline

Abstract

Keywords

Cite

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