---
_id: '33684'
article_number: '102920'
author:
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Hossam
  full_name: Elgabarty, Hossam
  id: '60250'
  last_name: Elgabarty
  orcid: 0000-0002-4945-1481
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Ole
  full_name: Schütt, Ole
  last_name: Schütt
- first_name: Alfio
  full_name: Lazzaro, Alfio
  last_name: Lazzaro
- first_name: Hans
  full_name: Pabst, Hans
  last_name: Pabst
- first_name: Stephan
  full_name: Mohr, Stephan
  last_name: Mohr
- first_name: Jürg
  full_name: Hutter, Jürg
  last_name: Hutter
- 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: Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based
    ab-initio molecular dynamics simulations with hundreds of millions of atoms. <i>Parallel
    Computing</i>. 2022;111. doi:<a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>
  apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst,
    H., Mohr, S., Hutter, J., Kühne, T., &#38; Plessl, C. (2022). Towards electronic
    structure-based ab-initio molecular dynamics simulations with hundreds of millions
    of atoms. <i>Parallel Computing</i>, <i>111</i>, Article 102920. <a href="https://doi.org/10.1016/j.parco.2022.102920">https://doi.org/10.1016/j.parco.2022.102920</a>
  bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et
    al._2022, title={Towards electronic structure-based ab-initio molecular dynamics
    simulations with hundreds of millions of atoms}, volume={111}, DOI={<a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>},
    number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade,
    Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt,
    Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and
    Kühne, Thomas and et al.}, year={2022} }'
  chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt,
    Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio
    Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” <i>Parallel
    Computing</i> 111 (2022). <a href="https://doi.org/10.1016/j.parco.2022.102920">https://doi.org/10.1016/j.parco.2022.102920</a>.
  ieee: 'R. Schade <i>et al.</i>, “Towards electronic structure-based ab-initio molecular
    dynamics simulations with hundreds of millions of atoms,” <i>Parallel Computing</i>,
    vol. 111, Art. no. 102920, 2022, doi: <a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>.'
  mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular
    Dynamics Simulations with Hundreds of Millions of Atoms.” <i>Parallel Computing</i>,
    vol. 111, 102920, Elsevier BV, 2022, doi:<a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>.
  short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst,
    S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
date_created: 2022-10-11T08:17:02Z
date_updated: 2023-08-02T15:03:55Z
department:
- _id: '613'
- _id: '27'
- _id: '518'
doi: 10.1016/j.parco.2022.102920
intvolume: '       111'
keyword:
- Artificial Intelligence
- Computer Graphics and Computer-Aided Design
- Computer Networks and Communications
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://www.sciencedirect.com/science/article/pii/S0167819122000242
oa: '1'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Parallel Computing
publication_identifier:
  issn:
  - 0167-8191
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Towards electronic structure-based ab-initio molecular dynamics simulations
  with hundreds of millions of atoms
type: journal_article
user_id: '75963'
volume: 111
year: '2022'
...
---
_id: '19726'
abstract:
- lang: eng
  text: The Paderborn University BSP (PUB) library is a C communication library based
    on the BSP model. The basic library supports buffered as well as unbuffered non-blocking
    communication between any pair of processors and a mechanism for synchronizing
    the processors in a barrier style. In addition, PUB provides non-blocking collective
    communication operations on arbitrary subsets of processors, the ability to partition
    the processors into independent groups that execute asynchronously from each other,
    and a zero-cost synchronization mechanism. Furthermore, some techniques used in
    the implementation of the PUB library deviate significantly from the techniques
    used in other BSP libraries.
author:
- first_name: Olaf
  full_name: Bonorden, Olaf
  last_name: Bonorden
- first_name: Bernhardus
  full_name: Juurlink, Bernhardus
  last_name: Juurlink
- first_name: Ingo
  full_name: von Otte, Ingo
  last_name: von Otte
- first_name: Ingo
  full_name: Rieping, Ingo
  last_name: Rieping
citation:
  ama: Bonorden O, Juurlink B, von Otte I, Rieping I. The Paderborn University BSP
    (PUB) library. <i>Parallel Computing</i>. 2003:187-207. doi:<a href="https://doi.org/10.1016/s0167-8191(02)00218-1">10.1016/s0167-8191(02)00218-1</a>
  apa: Bonorden, O., Juurlink, B., von Otte, I., &#38; Rieping, I. (2003). The Paderborn
    University BSP (PUB) library. <i>Parallel Computing</i>, 187–207. <a href="https://doi.org/10.1016/s0167-8191(02)00218-1">https://doi.org/10.1016/s0167-8191(02)00218-1</a>
  bibtex: '@article{Bonorden_Juurlink_von Otte_Rieping_2003, title={The Paderborn
    University BSP (PUB) library}, DOI={<a href="https://doi.org/10.1016/s0167-8191(02)00218-1">10.1016/s0167-8191(02)00218-1</a>},
    journal={Parallel Computing}, author={Bonorden, Olaf and Juurlink, Bernhardus
    and von Otte, Ingo and Rieping, Ingo}, year={2003}, pages={187–207} }'
  chicago: Bonorden, Olaf, Bernhardus Juurlink, Ingo von Otte, and Ingo Rieping. “The
    Paderborn University BSP (PUB) Library.” <i>Parallel Computing</i>, 2003, 187–207.
    <a href="https://doi.org/10.1016/s0167-8191(02)00218-1">https://doi.org/10.1016/s0167-8191(02)00218-1</a>.
  ieee: O. Bonorden, B. Juurlink, I. von Otte, and I. Rieping, “The Paderborn University
    BSP (PUB) library,” <i>Parallel Computing</i>, pp. 187–207, 2003.
  mla: Bonorden, Olaf, et al. “The Paderborn University BSP (PUB) Library.” <i>Parallel
    Computing</i>, 2003, pp. 187–207, doi:<a href="https://doi.org/10.1016/s0167-8191(02)00218-1">10.1016/s0167-8191(02)00218-1</a>.
  short: O. Bonorden, B. Juurlink, I. von Otte, I. Rieping, Parallel Computing (2003)
    187–207.
date_created: 2020-09-28T10:39:53Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '63'
doi: 10.1016/s0167-8191(02)00218-1
language:
- iso: eng
page: 187-207
publication: Parallel Computing
publication_identifier:
  issn:
  - 0167-8191
publication_status: published
status: public
title: The Paderborn University BSP (PUB) library
type: journal_article
user_id: '15415'
year: '2003'
...