---
_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. Parallel
Computing. 2022;111. doi:10.1016/j.parco.2022.102920
apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst,
H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic
structure-based ab-initio molecular dynamics simulations with hundreds of millions
of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920
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={10.1016/j.parco.2022.102920},
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.” Parallel
Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
ieee: 'R. Schade et al., “Towards electronic structure-based ab-initio molecular
dynamics simulations with hundreds of millions of atoms,” Parallel Computing,
vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.'
mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular
Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing,
vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
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. Parallel Computing. 2003:187-207. doi:10.1016/s0167-8191(02)00218-1
apa: Bonorden, O., Juurlink, B., von Otte, I., & Rieping, I. (2003). The Paderborn
University BSP (PUB) library. Parallel Computing, 187–207. https://doi.org/10.1016/s0167-8191(02)00218-1
bibtex: '@article{Bonorden_Juurlink_von Otte_Rieping_2003, title={The Paderborn
University BSP (PUB) library}, DOI={10.1016/s0167-8191(02)00218-1},
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.” Parallel Computing, 2003, 187–207.
https://doi.org/10.1016/s0167-8191(02)00218-1.
ieee: O. Bonorden, B. Juurlink, I. von Otte, and I. Rieping, “The Paderborn University
BSP (PUB) library,” Parallel Computing, pp. 187–207, 2003.
mla: Bonorden, Olaf, et al. “The Paderborn University BSP (PUB) Library.” Parallel
Computing, 2003, pp. 187–207, doi:10.1016/s0167-8191(02)00218-1.
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'
...