---
_id: '43228'
abstract:
- lang: eng
  text: "The computation of electron repulsion integrals (ERIs) over Gaussian-type
    orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic
    simulations. In practical simulations, several trillions of ERIs may have to be\r\ncomputed
    for every time step.\r\nIn this work, we investigate FPGAs as accelerators for
    the ERI computation. We use template parameters, here within the Intel oneAPI
    tool flow, to create customized designs for 256 different ERI quartet classes,
    based on their orbitals. To maximize data reuse, all intermediates are buffered
    in FPGA on-chip memory with customized layout. The pre-calculation of intermediates
    also helps to overcome data dependencies caused by multi-dimensional recurrence\r\nrelations.
    The involved loop structures are partially or even fully unrolled for high throughput
    of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary
    bitwidth integers is integrated in the FPGA kernels. To our\r\nbest knowledge,
    this is the first work on ERI computation on FPGAs that supports more than just
    the single most basic quartet class. Also, the integration of ERI computation
    and compression it a novelty that is not even covered by CPU or GPU libraries
    so far.\r\nOur evaluation shows that using 16-bit integer for the ERI compression,
    the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \\times 10^9$
    ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors
    around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately
    explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform
    similar computations using the widely used libint reference on a two-socket server
    with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up
    to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x."
author:
- first_name: Xin
  full_name: Wu, Xin
  id: '77439'
  last_name: Wu
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: 'Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron
    Repulsion Integrals on FPGAs. In: <i>2023 IEEE 31st Annual International Symposium
    on Field-Programmable Custom Computing Machines (FCCM)</i>. ; 2023:162-173. doi:<a
    href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>'
  apa: Wu, X., Kenter, T., Schade, R., Kühne, T., &#38; Plessl, C. (2023). Computing
    and Compressing Electron Repulsion Integrals on FPGAs. <i>2023 IEEE 31st Annual
    International Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>,
    162–173. <a href="https://doi.org/10.1109/FCCM57271.2023.00026">https://doi.org/10.1109/FCCM57271.2023.00026</a>
  bibtex: '@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and
    Compressing Electron Repulsion Integrals on FPGAs}, DOI={<a href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>},
    booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable
    Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade,
    Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173}
    }'
  chicago: Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl.
    “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In <i>2023
    IEEE 31st Annual International Symposium on Field-Programmable Custom Computing
    Machines (FCCM)</i>, 162–73, 2023. <a href="https://doi.org/10.1109/FCCM57271.2023.00026">https://doi.org/10.1109/FCCM57271.2023.00026</a>.
  ieee: 'X. Wu, T. Kenter, R. Schade, T. Kühne, and C. Plessl, “Computing and Compressing
    Electron Repulsion Integrals on FPGAs,” in <i>2023 IEEE 31st Annual International
    Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>, 2023, pp.
    162–173, doi: <a href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>.'
  mla: Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on
    FPGAs.” <i>2023 IEEE 31st Annual International Symposium on Field-Programmable
    Custom Computing Machines (FCCM)</i>, 2023, pp. 162–73, doi:<a href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>.
  short: 'X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual
    International Symposium on Field-Programmable Custom Computing Machines (FCCM),
    2023, pp. 162–173.'
date_created: 2023-03-30T11:15:40Z
date_updated: 2023-08-02T15:05:42Z
department:
- _id: '27'
- _id: '518'
doi: 10.1109/FCCM57271.2023.00026
external_id:
  arxiv:
  - '2303.13632'
language:
- iso: eng
main_file_link:
- url: https://ieeexplore.ieee.org/document/10171537
page: 162-173
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom
  Computing Machines (FCCM)
quality_controlled: '1'
status: public
title: Computing and Compressing Electron Repulsion Integrals on FPGAs
type: conference
user_id: '75963'
year: '2023'
...