---
_id: '53663'
abstract:
- lang: eng
  text: 'Noctua 2 is a supercomputer operated at the Paderborn Center for Parallel
    Computing (PC2) at Paderborn University in Germany. Noctua 2 was inaugurated in
    2022 and is an Atos BullSequana XH2000 system. It consists mainly of three node
    types: 1) CPU Compute nodes with AMD EPYC processors in different main memory
    configurations, 2) GPU nodes with NVIDIA A100 GPUs, and 3) FPGA nodes with Xilinx
    Alveo U280 and Intel Stratix 10 FPGA cards. While CPUs and GPUs are known off-the-shelf
    components in HPC systems, the operation of a large number of FPGA cards from
    different vendors and a dedicated FPGA-to-FPGA network are unique characteristics
    of Noctua 2. This paper describes in detail the overall setup of Noctua 2 and
    gives insights into the operation of the cluster from a hardware, software and
    facility perspective.'
article_type: original
author:
- first_name: Carsten
  full_name: Bauer, Carsten
  id: '90082'
  last_name: Bauer
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Lukas
  full_name: Mazur, Lukas
  id: '90492'
  last_name: Mazur
  orcid: ' 0000-0001-6304-7082'
- first_name: Marius
  full_name: Meyer, Marius
  id: '40778'
  last_name: Meyer
- first_name: Holger
  full_name: Nitsche, Holger
  id: '15272'
  last_name: Nitsche
- first_name: Heinrich
  full_name: Riebler, Heinrich
  id: '8961'
  last_name: Riebler
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-5397
- first_name: Michael
  full_name: Schwarz, Michael
  id: '5312'
  last_name: Schwarz
- first_name: Nils
  full_name: Winnwa, Nils
  id: '61189'
  last_name: Winnwa
- first_name: Alex
  full_name: Wiens, Alex
  id: '23522'
  last_name: Wiens
  orcid: 0000-0003-1764-9773
- first_name: Xin
  full_name: Wu, Xin
  id: '77439'
  last_name: Wu
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
- first_name: Jens
  full_name: Simon, Jens
  id: '15273'
  last_name: Simon
citation:
  ama: Bauer C, Kenter T, Lass M, et al. Noctua 2 Supercomputer. <i>Journal of large-scale
    research facilities</i>. 2024;9. doi:<a href="https://doi.org/10.17815/jlsrf-8-187
    ">10.17815/jlsrf-8-187 </a>
  apa: Bauer, C., Kenter, T., Lass, M., Mazur, L., Meyer, M., Nitsche, H., Riebler,
    H., Schade, R., Schwarz, M., Winnwa, N., Wiens, A., Wu, X., Plessl, C., &#38;
    Simon, J. (2024). Noctua 2 Supercomputer. <i>Journal of Large-Scale Research Facilities</i>,
    <i>9</i>. <a href="https://doi.org/10.17815/jlsrf-8-187 ">https://doi.org/10.17815/jlsrf-8-187
    </a>
  bibtex: '@article{Bauer_Kenter_Lass_Mazur_Meyer_Nitsche_Riebler_Schade_Schwarz_Winnwa_et
    al._2024, title={Noctua 2 Supercomputer}, volume={9}, DOI={<a href="https://doi.org/10.17815/jlsrf-8-187
    ">10.17815/jlsrf-8-187 </a>}, journal={Journal of large-scale research facilities},
    author={Bauer, Carsten and Kenter, Tobias and Lass, Michael and Mazur, Lukas and
    Meyer, Marius and Nitsche, Holger and Riebler, Heinrich and Schade, Robert and
    Schwarz, Michael and Winnwa, Nils and et al.}, year={2024} }'
  chicago: Bauer, Carsten, Tobias Kenter, Michael Lass, Lukas Mazur, Marius Meyer,
    Holger Nitsche, Heinrich Riebler, et al. “Noctua 2 Supercomputer.” <i>Journal
    of Large-Scale Research Facilities</i> 9 (2024). <a href="https://doi.org/10.17815/jlsrf-8-187
    ">https://doi.org/10.17815/jlsrf-8-187 </a>.
  ieee: 'C. Bauer <i>et al.</i>, “Noctua 2 Supercomputer,” <i>Journal of large-scale
    research facilities</i>, vol. 9, 2024, doi: <a href="https://doi.org/10.17815/jlsrf-8-187
    ">10.17815/jlsrf-8-187 </a>.'
  mla: Bauer, Carsten, et al. “Noctua 2 Supercomputer.” <i>Journal of Large-Scale
    Research Facilities</i>, vol. 9, 2024, doi:<a href="https://doi.org/10.17815/jlsrf-8-187
    ">10.17815/jlsrf-8-187 </a>.
  short: C. Bauer, T. Kenter, M. Lass, L. Mazur, M. Meyer, H. Nitsche, H. Riebler,
    R. Schade, M. Schwarz, N. Winnwa, A. Wiens, X. Wu, C. Plessl, J. Simon, Journal
    of Large-Scale Research Facilities 9 (2024).
date_created: 2024-04-26T07:39:41Z
date_updated: 2024-04-26T08:44:30Z
ddc:
- '004'
department:
- _id: '27'
- _id: '518'
doi: '10.17815/jlsrf-8-187 '
file:
- access_level: open_access
  content_type: application/pdf
  creator: deffel
  date_created: 2024-04-26T07:30:20Z
  date_updated: 2024-04-26T08:35:17Z
  file_id: '53664'
  file_name: Noctua2_Supercomputer.pdf
  file_size: 3825480
  relation: main_file
file_date_updated: 2024-04-26T08:35:17Z
has_accepted_license: '1'
intvolume: '         9'
keyword:
- Noctua 2
- Supercomputer
- FPGA
- PC2
- Paderborn Center for Parallel Computing
language:
- iso: eng
oa: '1'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of large-scale research facilities
publication_status: published
status: public
title: Noctua 2 Supercomputer
type: journal_article
user_id: '8961'
volume: 9
year: '2024'
...
---
_id: '36879'
abstract:
- lang: eng
  text: The Julia programming language has evolved into a modern alternative to fill
    existing gaps in scientific computing and data science applications. Julia leverages
    a unified and coordinated single-language and ecosystem paradigm and has a proven
    track record of achieving high performance without sacrificing user productivity.
    These aspects make Julia a viable alternative to high-performance computing's
    (HPC's) existing and increasingly costly many-body workflow composition strategy
    in which traditional HPC languages (e.g., Fortran, C, C++) are used for simulations,
    and higher-level languages (e.g., Python, R, MATLAB) are used for data analysis
    and interactive computing. Julia's rapid growth in language capabilities, package
    ecosystem, and community make it a promising universal language for HPC. This
    paper presents the views of a multidisciplinary group of researchers from academia,
    government, and industry that advocate for an HPC software development paradigm
    that emphasizes developer productivity, workflow portability, and low barriers
    for entry. We believe that the Julia programming language, its ecosystem, and
    its community provide modern and powerful capabilities that enable this group's
    objectives. Crucially, we believe that Julia can provide a feasible and less costly
    approach to programming scientific applications and workflows that target HPC
    facilities. In this work, we examine the current practice and role of Julia as
    a common, end-to-end programming model to address major challenges in scientific
    reproducibility, data-driven AI/machine learning, co-design and workflows, scalability
    and performance portability in heterogeneous computing, network communication,
    data management, and community education. As a result, the diversification of
    current investments to fulfill the needs of the upcoming decade is crucial as
    more supercomputing centers prepare for the exascale era.
author:
- first_name: Valentin
  full_name: Churavy, Valentin
  last_name: Churavy
- first_name: William F
  full_name: Godoy, William F
  last_name: Godoy
- first_name: Carsten
  full_name: Bauer, Carsten
  id: '90082'
  last_name: Bauer
- first_name: Hendrik
  full_name: Ranocha, Hendrik
  last_name: Ranocha
- first_name: Michael
  full_name: Schlottke-Lakemper, Michael
  last_name: Schlottke-Lakemper
- first_name: Ludovic
  full_name: Räss, Ludovic
  last_name: Räss
- first_name: Johannes
  full_name: Blaschke, Johannes
  last_name: Blaschke
- first_name: Mosè
  full_name: Giordano, Mosè
  last_name: Giordano
- first_name: Erik
  full_name: Schnetter, Erik
  last_name: Schnetter
- first_name: Samuel
  full_name: Omlin, Samuel
  last_name: Omlin
- first_name: Jeffrey S
  full_name: Vetter, Jeffrey S
  last_name: Vetter
- first_name: Alan
  full_name: Edelman, Alan
  last_name: Edelman
citation:
  ama: Churavy V, Godoy WF, Bauer C, et al. Bridging HPC Communities through the Julia
    Programming Language. Published online 2022.
  apa: Churavy, V., Godoy, W. F., Bauer, C., Ranocha, H., Schlottke-Lakemper, M.,
    Räss, L., Blaschke, J., Giordano, M., Schnetter, E., Omlin, S., Vetter, J. S.,
    &#38; Edelman, A. (2022). <i>Bridging HPC Communities through the Julia Programming
    Language</i>.
  bibtex: '@article{Churavy_Godoy_Bauer_Ranocha_Schlottke-Lakemper_Räss_Blaschke_Giordano_Schnetter_Omlin_et
    al._2022, title={Bridging HPC Communities through the Julia Programming Language},
    author={Churavy, Valentin and Godoy, William F and Bauer, Carsten and Ranocha,
    Hendrik and Schlottke-Lakemper, Michael and Räss, Ludovic and Blaschke, Johannes
    and Giordano, Mosè and Schnetter, Erik and Omlin, Samuel and et al.}, year={2022}
    }'
  chicago: Churavy, Valentin, William F Godoy, Carsten Bauer, Hendrik Ranocha, Michael
    Schlottke-Lakemper, Ludovic Räss, Johannes Blaschke, et al. “Bridging HPC Communities
    through the Julia Programming Language,” 2022.
  ieee: V. Churavy <i>et al.</i>, “Bridging HPC Communities through the Julia Programming
    Language.” 2022.
  mla: Churavy, Valentin, et al. <i>Bridging HPC Communities through the Julia Programming
    Language</i>. 2022.
  short: V. Churavy, W.F. Godoy, C. Bauer, H. Ranocha, M. Schlottke-Lakemper, L. Räss,
    J. Blaschke, M. Giordano, E. Schnetter, S. Omlin, J.S. Vetter, A. Edelman, (2022).
date_created: 2023-01-16T09:10:48Z
date_updated: 2023-01-16T09:16:20Z
department:
- _id: '27'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/2211.02740
oa: '1'
status: public
title: Bridging HPC Communities through the Julia Programming Language
type: preprint
user_id: '90082'
year: '2022'
...
---
_id: '33226'
abstract:
- lang: eng
  text: A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical
    ground-state energy problem on gate-based quantum computers is presented. This
    approach is based on the reduced density-matrix functional theory (RDMFT) formulation
    of the electronic structure problem. For that purpose, the density-matrix functional
    of the full system is decomposed into an indirectly coupled sum of density-matrix
    functionals for all its subsystems using the adaptive cluster approximation to
    RDMFT. The approximations involved in the decomposition and the adaptive cluster
    approximation itself can be systematically converged to the exact result. The
    solutions for the density-matrix functionals of the effective subsystems involves
    a constrained minimization over many-particle states that are approximated by
    parametrized trial states on the quantum computer similarly to the variational
    quantum eigensolver. The independence of the density-matrix functionals of the
    effective subsystems introduces a new level of parallelization and allows for
    the computational treatment of much larger molecules on a quantum computer with
    a given qubit count. In addition, for the proposed algorithm techniques are presented
    to reduce the qubit count, the number of quantum programs, as well as its depth.
    The evaluation of a density-matrix functional as the essential part of our approach
    is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting
    transmon qubits.
article_type: original
author:
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Carsten
  full_name: Bauer, Carsten
  id: '90082'
  last_name: Bauer
- first_name: Konstantin
  full_name: Tamoev, Konstantin
  id: '50177'
  last_name: Tamoev
- first_name: Lukas
  full_name: Mazur, Lukas
  id: '90492'
  last_name: Mazur
  orcid: ' 0000-0001-6304-7082'
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry
    on noisy intermediate-scale quantum computers. <i>Phys Rev Research</i>. 2022;4:033160.
    doi:<a href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>
  apa: Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., &#38; Kühne, T. (2022).
    Parallel quantum chemistry on noisy intermediate-scale quantum computers. <i>Phys.
    Rev. Research</i>, <i>4</i>, 033160. <a href="https://doi.org/10.1103/PhysRevResearch.4.033160">https://doi.org/10.1103/PhysRevResearch.4.033160</a>
  bibtex: '@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum
    chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={<a
    href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>},
    journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade,
    Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl,
    Christian and Kühne, Thomas}, year={2022}, pages={033160} }'
  chicago: 'Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian
    Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
    Quantum Computers.” <i>Phys. Rev. Research</i> 4 (2022): 033160. <a href="https://doi.org/10.1103/PhysRevResearch.4.033160">https://doi.org/10.1103/PhysRevResearch.4.033160</a>.'
  ieee: 'R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel
    quantum chemistry on noisy intermediate-scale quantum computers,” <i>Phys. Rev.
    Research</i>, vol. 4, p. 033160, 2022, doi: <a href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>.'
  mla: Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
    Quantum Computers.” <i>Phys. Rev. Research</i>, vol. 4, American Physical Society,
    2022, p. 033160, doi:<a href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>.
  short: R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev.
    Research 4 (2022) 033160.
date_created: 2022-08-29T14:07:01Z
date_updated: 2023-08-02T15:04:22Z
department:
- _id: '27'
- _id: '518'
doi: 10.1103/PhysRevResearch.4.033160
intvolume: '         4'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160
oa: '1'
page: '033160'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Rev. Research
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Parallel quantum chemistry on noisy intermediate-scale quantum computers
type: journal_article
user_id: '75963'
volume: 4
year: '2022'
...