--- _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' ...