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Accelerating Quantum Many-Body Configuration Interaction with Directives

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Accelerator Programming Using Directives (WACCPD 2021)

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Abstract

Many-Fermion Dynamics—nuclear, or MFDn, is a configuration interaction (CI) code for nuclear structure calculations. It is a platform-independent Fortran 90 code using a hybrid MPI+X programming model. For CPU platforms the application has a robust and optimized OpenMP implementation for shared memory parallelism. As part of the NESAP application readiness program for NERSC’s latest Perlmutter system, MFDn has been updated to take advantage of accelerators. The current mainline GPU port is based on OpenACC. In this work we describe some of the key challenges of creating an efficient GPU implementation. Additionally, we compare the support of OpenMP and OpenACC on AMD and NVIDIA GPUs.

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Acknowledgements

This work is supported by the U.S. Department of Energy (DOE) under Award Nos. DE-FG02-95ER40934 and DE-SC0018223 (SciDAC/NUCLEI), and by the DOE Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program (administered by the Oak Ridge Institute for Science and Education (ORISE), managed by ORAU under contract number DE-SC0014664).

This research used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231, as well as resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the DOE Office of Science under Contract No. DE-AC05-00OR22725.

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Authors and Affiliations

  1. National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Brandon Cook

  2. Department of Physics, University of Notre Dame, Notre Dame, IN, USA

    Patrick J. Fasano

  3. Department of Physics and Astronomy, Iowa State University, Ames, IA, USA

    Pieter Maris

  4. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Chao Yang

  5. Computational Science Initiative, Brookhaven National Laboratory, Upton, NY, USA

    Dossay Oryspayev

Authors
  1. Brandon Cook
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  2. Patrick J. Fasano
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  3. Pieter Maris
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  4. Chao Yang
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  5. Dossay Oryspayev
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Corresponding author

Correspondence to Brandon Cook .

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Editors and Affiliations

  1. Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Sridutt Bhalachandra

  2. Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Christopher Daley

  3. Oak Ridge National Laboratory, Oak Ridge, DE, USA

    Verónica Melesse Vergara

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© 2022 P. Maris, P.J. Fasano, Brookhaven Science Associates, LLC, and The Regents of the University of California, manager and operator of Lawrence Berkley National Laboratory, under exclusive license to Springer Nature Switzerland AG, part of Springer Nature

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Cook, B., Fasano, P.J., Maris, P., Yang, C., Oryspayev, D. (2022). Accelerating Quantum Many-Body Configuration Interaction with Directives. In: Bhalachandra, S., Daley, C., Melesse Vergara, V. (eds) Accelerator Programming Using Directives. WACCPD 2021. Lecture Notes in Computer Science(), vol 13194. Springer, Cham. https://doi.org/10.1007/978-3-030-97759-7_6

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  • DOI: https://doi.org/10.1007/978-3-030-97759-7_6

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-030-97758-0

  • Online ISBN: 978-3-030-97759-7

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