--- _id: '46191' author: - first_name: Christoph full_name: Alt, Christoph id: '100625' last_name: Alt - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Sara full_name: Faghih-Naini, Sara last_name: Faghih-Naini - first_name: Jennifer full_name: Faj, Jennifer id: '78722' last_name: Faj - first_name: Jan-Oliver full_name: Opdenhövel, Jan-Oliver id: '73960' last_name: Opdenhövel orcid: 0000-0003-2314-2784 - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Vadym full_name: Aizinger, Vadym last_name: Aizinger - first_name: Jan full_name: Hönig, Jan last_name: Hönig - first_name: Harald full_name: Köstler, Harald last_name: Köstler citation: ama: 'Alt C, Kenter T, Faghih-Naini S, et al. Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline. In: Lecture Notes in Computer Science. Springer Nature Switzerland; 2023. doi:10.1007/978-3-031-32041-5_5' apa: 'Alt, C., Kenter, T., Faghih-Naini, S., Faj, J., Opdenhövel, J.-O., Plessl, C., Aizinger, V., Hönig, J., & Köstler, H. (2023). Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline. In Lecture Notes in Computer Science. Springer Nature Switzerland. https://doi.org/10.1007/978-3-031-32041-5_5' bibtex: '@inbook{Alt_Kenter_Faghih-Naini_Faj_Opdenhövel_Plessl_Aizinger_Hönig_Köstler_2023, place={Cham}, title={Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline}, DOI={10.1007/978-3-031-32041-5_5}, booktitle={Lecture Notes in Computer Science}, publisher={Springer Nature Switzerland}, author={Alt, Christoph and Kenter, Tobias and Faghih-Naini, Sara and Faj, Jennifer and Opdenhövel, Jan-Oliver and Plessl, Christian and Aizinger, Vadym and Hönig, Jan and Köstler, Harald}, year={2023} }' chicago: 'Alt, Christoph, Tobias Kenter, Sara Faghih-Naini, Jennifer Faj, Jan-Oliver Opdenhövel, Christian Plessl, Vadym Aizinger, Jan Hönig, and Harald Köstler. “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline.” In Lecture Notes in Computer Science. Cham: Springer Nature Switzerland, 2023. https://doi.org/10.1007/978-3-031-32041-5_5.' ieee: 'C. Alt et al., “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline,” in Lecture Notes in Computer Science, Cham: Springer Nature Switzerland, 2023.' mla: 'Alt, Christoph, et al. “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline.” Lecture Notes in Computer Science, Springer Nature Switzerland, 2023, doi:10.1007/978-3-031-32041-5_5.' short: 'C. Alt, T. Kenter, S. Faghih-Naini, J. Faj, J.-O. Opdenhövel, C. Plessl, V. Aizinger, J. Hönig, H. Köstler, in: Lecture Notes in Computer Science, Springer Nature Switzerland, Cham, 2023.' date_created: 2023-07-28T09:53:21Z date_updated: 2025-11-04T09:32:49Z department: - _id: '27' - _id: '518' doi: 10.1007/978-3-031-32041-5_5 language: - iso: eng place: Cham project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Lecture Notes in Computer Science publication_identifier: isbn: - '9783031320408' - '9783031320415' issn: - 0302-9743 - 1611-3349 publication_status: published publisher: Springer Nature Switzerland quality_controlled: '1' status: public title: 'Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline' type: book_chapter user_id: '3145' year: '2023' ... --- _id: '46190' author: - first_name: Jan-Oliver full_name: Opdenhövel, Jan-Oliver id: '73960' last_name: Opdenhövel orcid: 0000-0003-2314-2784 - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter citation: ama: 'Opdenhövel J-O, Plessl C, Kenter T. Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation. In: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART). ACM; 2023. doi:10.1145/3597031.3597050' apa: Opdenhövel, J.-O., Plessl, C., & Kenter, T. (2023). Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation. Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART). https://doi.org/10.1145/3597031.3597050 bibtex: '@inproceedings{Opdenhövel_Plessl_Kenter_2023, title={Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation}, DOI={10.1145/3597031.3597050}, booktitle={Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART)}, publisher={ACM}, author={Opdenhövel, Jan-Oliver and Plessl, Christian and Kenter, Tobias}, year={2023} }' chicago: Opdenhövel, Jan-Oliver, Christian Plessl, and Tobias Kenter. “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation.” In Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART). ACM, 2023. https://doi.org/10.1145/3597031.3597050. ieee: 'J.-O. Opdenhövel, C. Plessl, and T. Kenter, “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation,” 2023, doi: 10.1145/3597031.3597050.' mla: Opdenhövel, Jan-Oliver, et al. “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation.” Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART), ACM, 2023, doi:10.1145/3597031.3597050. short: 'J.-O. Opdenhövel, C. Plessl, T. Kenter, in: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART), ACM, 2023.' date_created: 2023-07-28T09:49:23Z date_updated: 2025-11-04T09:32:30Z department: - _id: '27' - _id: '518' doi: 10.1145/3597031.3597050 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3597031.3597050 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART) publication_status: published publisher: ACM quality_controlled: '1' status: public title: Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation type: conference user_id: '3145' year: '2023' ... --- _id: '33493' abstract: - lang: eng text: "Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing." author: - first_name: Vikram full_name: Gavini, Vikram last_name: Gavini - first_name: Stefano full_name: Baroni, Stefano last_name: Baroni - first_name: Volker full_name: Blum, Volker last_name: Blum - first_name: David R. full_name: Bowler, David R. last_name: Bowler - first_name: Alexander full_name: Buccheri, Alexander last_name: Buccheri - first_name: James R. full_name: Chelikowsky, James R. last_name: Chelikowsky - first_name: Sambit full_name: Das, Sambit last_name: Das - first_name: William full_name: Dawson, William last_name: Dawson - first_name: Pietro full_name: Delugas, Pietro last_name: Delugas - first_name: Mehmet full_name: Dogan, Mehmet last_name: Dogan - first_name: Claudia full_name: Draxl, Claudia last_name: Draxl - first_name: Giulia full_name: Galli, Giulia last_name: Galli - first_name: Luigi full_name: Genovese, Luigi last_name: Genovese - first_name: Paolo full_name: Giannozzi, Paolo last_name: Giannozzi - first_name: Matteo full_name: Giantomassi, Matteo last_name: Giantomassi - first_name: Xavier full_name: Gonze, Xavier last_name: Gonze - first_name: Marco full_name: Govoni, Marco last_name: Govoni - first_name: Andris full_name: Gulans, Andris last_name: Gulans - first_name: François full_name: Gygi, François last_name: Gygi - first_name: John M. full_name: Herbert, John M. last_name: Herbert - first_name: Sebastian full_name: Kokott, Sebastian last_name: Kokott - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Kai-Hsin full_name: Liou, Kai-Hsin last_name: Liou - first_name: Tsuyoshi full_name: Miyazaki, Tsuyoshi last_name: Miyazaki - first_name: Phani full_name: Motamarri, Phani last_name: Motamarri - first_name: Ayako full_name: Nakata, Ayako last_name: Nakata - first_name: John E. full_name: Pask, John E. last_name: Pask - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Laura E. full_name: Ratcliff, Laura E. last_name: Ratcliff - first_name: Ryan M. full_name: Richard, Ryan M. last_name: Richard - first_name: Mariana full_name: Rossi, Mariana last_name: Rossi - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Matthias full_name: Scheffler, Matthias last_name: Scheffler - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Phanish full_name: Suryanarayana, Phanish last_name: Suryanarayana - first_name: Marc full_name: Torrent, Marc last_name: Torrent - first_name: Lionel full_name: Truflandier, Lionel last_name: Truflandier - first_name: Theresa L. full_name: Windus, Theresa L. last_name: Windus - first_name: Qimen full_name: Xu, Qimen last_name: Xu - first_name: Victor W. -Z. full_name: Yu, Victor W. -Z. last_name: Yu - first_name: Danny full_name: Perez, Danny last_name: Perez citation: ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022. apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747. bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }' chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022. mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022). date_created: 2022-09-28T05:25:10Z date_updated: 2023-07-28T08:03:41Z department: - _id: '27' - _id: '518' external_id: arxiv: - '2209.12747' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2209.12747 status: public title: Roadmap on Electronic Structure Codes in the Exascale Era type: preprint user_id: '24135' year: '2022' ... --- _id: '46193' author: - first_name: Martin full_name: Karp, Martin last_name: Karp - first_name: Artur full_name: Podobas, Artur last_name: Podobas - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Niclas full_name: Jansson, Niclas last_name: Jansson - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Philipp full_name: Schlatter, Philipp last_name: Schlatter - first_name: Stefano full_name: Markidis, Stefano last_name: Markidis citation: ama: 'Karp M, Podobas A, Kenter T, et al. A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. In: International Conference on High Performance Computing in Asia-Pacific Region. ACM; 2022. doi:10.1145/3492805.3492808' apa: 'Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P., & Markidis, S. (2022). A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. International Conference on High Performance Computing in Asia-Pacific Region. https://doi.org/10.1145/3492805.3492808' bibtex: '@inproceedings{Karp_Podobas_Kenter_Jansson_Plessl_Schlatter_Markidis_2022, title={A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges}, DOI={10.1145/3492805.3492808}, booktitle={International Conference on High Performance Computing in Asia-Pacific Region}, publisher={ACM}, author={Karp, Martin and Podobas, Artur and Kenter, Tobias and Jansson, Niclas and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2022} }' chicago: 'Karp, Martin, Artur Podobas, Tobias Kenter, Niclas Jansson, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” In International Conference on High Performance Computing in Asia-Pacific Region. ACM, 2022. https://doi.org/10.1145/3492805.3492808.' ieee: 'M. Karp et al., “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,” 2022, doi: 10.1145/3492805.3492808.' mla: 'Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022, doi:10.1145/3492805.3492808.' short: 'M. Karp, A. Podobas, T. Kenter, N. Jansson, C. Plessl, P. Schlatter, S. Markidis, in: International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022.' date_created: 2023-07-28T11:51:55Z date_updated: 2023-07-28T11:53:15Z department: - _id: '27' - _id: '518' doi: 10.1145/3492805.3492808 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3492805.3492808 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: International Conference on High Performance Computing in Asia-Pacific Region publication_status: published publisher: ACM quality_controlled: '1' status: public title: 'A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges' type: conference user_id: '3145' year: '2022' ... --- _id: '32404' abstract: - lang: eng text: "The CP2K program package, which can be considered as the swiss army knife of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular dynamics using the second-generation Car-Parrinello method. After\r\noutlining current and near-term development efforts with regards to massively\r\nparallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how we plan to take full advantage of future low-precision hardware\r\narchitectures are introduced. Our focus here is on combining our submatrix\r\nmethod with the approximate computing paradigm to address the immanent exascale\r\nera." author: - 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 - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Ole full_name: Schütt, Ole last_name: Schütt citation: ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022. apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741. bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }' chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022. mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022). date_created: 2022-07-22T08:14:08Z date_updated: 2023-08-02T14:55:35Z department: - _id: '27' - _id: '518' - _id: '304' external_id: arxiv: - '2205.14741' language: - iso: eng main_file_link: - url: https://arxiv.org/abs/2205.14741 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2205.14741 status: public title: CP2K on the road to exascale type: preprint user_id: '75963' 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. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160 apa: Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys. Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160 bibtex: '@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160}, 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.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.' ieee: 'R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev. Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.' mla: Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160. 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' ... --- _id: '46275' abstract: - lang: eng text: "Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing." author: - first_name: Vikram full_name: Gavini, Vikram last_name: Gavini - first_name: Stefano full_name: Baroni, Stefano last_name: Baroni - first_name: Volker full_name: Blum, Volker last_name: Blum - first_name: David R. full_name: Bowler, David R. last_name: Bowler - first_name: Alexander full_name: Buccheri, Alexander last_name: Buccheri - first_name: James R. full_name: Chelikowsky, James R. last_name: Chelikowsky - first_name: Sambit full_name: Das, Sambit last_name: Das - first_name: William full_name: Dawson, William last_name: Dawson - first_name: Pietro full_name: Delugas, Pietro last_name: Delugas - first_name: Mehmet full_name: Dogan, Mehmet last_name: Dogan - first_name: Claudia full_name: Draxl, Claudia last_name: Draxl - first_name: Giulia full_name: Galli, Giulia last_name: Galli - first_name: Luigi full_name: Genovese, Luigi last_name: Genovese - first_name: Paolo full_name: Giannozzi, Paolo last_name: Giannozzi - first_name: Matteo full_name: Giantomassi, Matteo last_name: Giantomassi - first_name: Xavier full_name: Gonze, Xavier last_name: Gonze - first_name: Marco full_name: Govoni, Marco last_name: Govoni - first_name: Andris full_name: Gulans, Andris last_name: Gulans - first_name: François full_name: Gygi, François last_name: Gygi - first_name: John M. full_name: Herbert, John M. last_name: Herbert - first_name: Sebastian full_name: Kokott, Sebastian last_name: Kokott - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Kai-Hsin full_name: Liou, Kai-Hsin last_name: Liou - first_name: Tsuyoshi full_name: Miyazaki, Tsuyoshi last_name: Miyazaki - first_name: Phani full_name: Motamarri, Phani last_name: Motamarri - first_name: Ayako full_name: Nakata, Ayako last_name: Nakata - first_name: John E. full_name: Pask, John E. last_name: Pask - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Laura E. full_name: Ratcliff, Laura E. last_name: Ratcliff - first_name: Ryan M. full_name: Richard, Ryan M. last_name: Richard - first_name: Mariana full_name: Rossi, Mariana last_name: Rossi - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Matthias full_name: Scheffler, Matthias last_name: Scheffler - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Phanish full_name: Suryanarayana, Phanish last_name: Suryanarayana - first_name: Marc full_name: Torrent, Marc last_name: Torrent - first_name: Lionel full_name: Truflandier, Lionel last_name: Truflandier - first_name: Theresa L. full_name: Windus, Theresa L. last_name: Windus - first_name: Qimen full_name: Xu, Qimen last_name: Xu - first_name: Victor W. -Z. full_name: Yu, Victor W. -Z. last_name: Yu - first_name: Danny full_name: Perez, Danny last_name: Perez citation: ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022. apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747. bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }' chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022. mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022). date_created: 2023-08-02T14:59:18Z date_updated: 2023-08-02T15:00:47Z department: - _id: '27' external_id: arxiv: - '2209.12747' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2209.12747 status: public title: Roadmap on Electronic Structure Codes in the Exascale Era type: preprint user_id: '75963' year: '2022' ... --- _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: '27364' author: - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Meyer M, Kenter T, Plessl C. In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL. Journal of Parallel and Distributed Computing. Published online 2022. doi:10.1016/j.jpdc.2021.10.007 apa: Meyer, M., Kenter, T., & Plessl, C. (2022). In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL. Journal of Parallel and Distributed Computing. https://doi.org/10.1016/j.jpdc.2021.10.007 bibtex: '@article{Meyer_Kenter_Plessl_2022, title={In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL}, DOI={10.1016/j.jpdc.2021.10.007}, journal={Journal of Parallel and Distributed Computing}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2022} }' chicago: Meyer, Marius, Tobias Kenter, and Christian Plessl. “In-Depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs Using OpenCL.” Journal of Parallel and Distributed Computing, 2022. https://doi.org/10.1016/j.jpdc.2021.10.007. ieee: 'M. Meyer, T. Kenter, and C. Plessl, “In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL,” Journal of Parallel and Distributed Computing, 2022, doi: 10.1016/j.jpdc.2021.10.007.' mla: Meyer, Marius, et al. “In-Depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs Using OpenCL.” Journal of Parallel and Distributed Computing, 2022, doi:10.1016/j.jpdc.2021.10.007. short: M. Meyer, T. Kenter, C. Plessl, Journal of Parallel and Distributed Computing (2022). date_created: 2021-11-10T14:36:27Z date_updated: 2023-09-26T10:26:56Z department: - _id: '27' - _id: '518' doi: 10.1016/j.jpdc.2021.10.007 language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Parallel and Distributed Computing publication_identifier: issn: - 0743-7315 publication_status: published quality_controlled: '1' status: public title: In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL type: journal_article user_id: '15278' year: '2022' ... --- _id: '28099' abstract: - lang: eng text: N-body methods are one of the essential algorithmic building blocks of high-performance and parallel computing. Previous research has shown promising performance for implementing n-body simulations with pairwise force calculations on FPGAs. However, to avoid challenges with accumulation and memory access patterns, the presented designs calculate each pair of forces twice, along with both force sums of the involved particles. Also, they require large problem instances with hundreds of thousands of particles to reach their respective peak performance, limiting the applicability for strong scaling scenarios. This work addresses both issues by presenting a novel FPGA design that uses each calculated force twice and overlaps data transfers and computations in a way that allows to reach peak performance even for small problem instances, outperforming previous single precision results even in double precision, and scaling linearly over multiple interconnected FPGAs. For a comparison across architectures, we provide an equally optimized CPU reference, which for large problems actually achieves higher peak performance per device, however, given the strong scaling advantages of the FPGA design, in parallel setups with few thousand particles per device, the FPGA platform achieves highest performance and power efficiency. article_type: original author: - first_name: Johannes full_name: Menzel, Johannes last_name: Menzel - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter citation: ama: Menzel J, Plessl C, Kenter T. The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations. ACM Transactions on Reconfigurable Technology and Systems. 2021;15(1):1-30. doi:10.1145/3491235 apa: Menzel, J., Plessl, C., & Kenter, T. (2021). The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations. ACM Transactions on Reconfigurable Technology and Systems, 15(1), 1–30. https://doi.org/10.1145/3491235 bibtex: '@article{Menzel_Plessl_Kenter_2021, title={The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations}, volume={15}, DOI={10.1145/3491235}, number={1}, journal={ACM Transactions on Reconfigurable Technology and Systems}, author={Menzel, Johannes and Plessl, Christian and Kenter, Tobias}, year={2021}, pages={1–30} }' chicago: 'Menzel, Johannes, Christian Plessl, and Tobias Kenter. “The Strong Scaling Advantage of FPGAs in HPC for N-Body Simulations.” ACM Transactions on Reconfigurable Technology and Systems 15, no. 1 (2021): 1–30. https://doi.org/10.1145/3491235.' ieee: 'J. Menzel, C. Plessl, and T. Kenter, “The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations,” ACM Transactions on Reconfigurable Technology and Systems, vol. 15, no. 1, pp. 1–30, 2021, doi: 10.1145/3491235.' mla: Menzel, Johannes, et al. “The Strong Scaling Advantage of FPGAs in HPC for N-Body Simulations.” ACM Transactions on Reconfigurable Technology and Systems, vol. 15, no. 1, 2021, pp. 1–30, doi:10.1145/3491235. short: J. Menzel, C. Plessl, T. Kenter, ACM Transactions on Reconfigurable Technology and Systems 15 (2021) 1–30. date_created: 2021-11-30T10:00:31Z date_updated: 2022-01-06T06:57:51Z department: - _id: '27' - _id: '518' doi: 10.1145/3491235 intvolume: ' 15' issue: '1' language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/10.1145/3491235 oa: '1' page: 1-30 publication: ACM Transactions on Reconfigurable Technology and Systems publication_identifier: issn: - 1936-7406 - 1936-7414 publication_status: published quality_controlled: '1' status: public title: The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations type: journal_article user_id: '3145' volume: 15 year: '2021' ... --- _id: '29937' author: - first_name: Martin full_name: Karp, Martin last_name: Karp - first_name: Artur full_name: Podobas, Artur last_name: Podobas - first_name: Niclas full_name: Jansson, Niclas last_name: Jansson - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Philipp full_name: Schlatter, Philipp last_name: Schlatter - first_name: Stefano full_name: Markidis, Stefano last_name: Markidis citation: ama: 'Karp M, Podobas A, Jansson N, et al. High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. In: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE; 2021. doi:10.1109/ipdps49936.2021.00116' apa: 'Karp, M., Podobas, A., Jansson, N., Kenter, T., Plessl, C., Schlatter, P., & Markidis, S. (2021). High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). https://doi.org/10.1109/ipdps49936.2021.00116' bibtex: '@inproceedings{Karp_Podobas_Jansson_Kenter_Plessl_Schlatter_Markidis_2021, title={High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection}, DOI={10.1109/ipdps49936.2021.00116}, booktitle={2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS)}, publisher={IEEE}, author={Karp, Martin and Podobas, Artur and Jansson, Niclas and Kenter, Tobias and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2021} }' chicago: 'Karp, Martin, Artur Podobas, Niclas Jansson, Tobias Kenter, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” In 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE, 2021. https://doi.org/10.1109/ipdps49936.2021.00116.' ieee: 'M. Karp et al., “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection,” 2021, doi: 10.1109/ipdps49936.2021.00116.' mla: 'Karp, Martin, et al. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021, doi:10.1109/ipdps49936.2021.00116.' short: 'M. Karp, A. Podobas, N. Jansson, T. Kenter, C. Plessl, P. Schlatter, S. Markidis, in: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021.' date_created: 2022-02-21T14:26:37Z date_updated: 2024-01-22T09:59:13Z department: - _id: '27' - _id: '518' doi: 10.1109/ipdps49936.2021.00116 language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) publication_status: published publisher: IEEE quality_controlled: '1' status: public title: 'High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection' type: conference user_id: '3145' year: '2021' ... --- _id: '46195' author: - first_name: Martin full_name: Karp, Martin last_name: Karp - first_name: Artur full_name: Podobas, Artur last_name: Podobas - first_name: Niclas full_name: Jansson, Niclas last_name: Jansson - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Philipp full_name: Schlatter, Philipp last_name: Schlatter - first_name: Stefano full_name: Markidis, Stefano last_name: Markidis citation: ama: 'Karp M, Podobas A, Jansson N, et al. High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. In: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE; 2021. doi:10.1109/ipdps49936.2021.00116' apa: 'Karp, M., Podobas, A., Jansson, N., Kenter, T., Plessl, C., Schlatter, P., & Markidis, S. (2021). High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). https://doi.org/10.1109/ipdps49936.2021.00116' bibtex: '@inproceedings{Karp_Podobas_Jansson_Kenter_Plessl_Schlatter_Markidis_2021, title={High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection}, DOI={10.1109/ipdps49936.2021.00116}, booktitle={2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS)}, publisher={IEEE}, author={Karp, Martin and Podobas, Artur and Jansson, Niclas and Kenter, Tobias and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2021} }' chicago: 'Karp, Martin, Artur Podobas, Niclas Jansson, Tobias Kenter, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” In 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE, 2021. https://doi.org/10.1109/ipdps49936.2021.00116.' ieee: 'M. Karp et al., “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection,” 2021, doi: 10.1109/ipdps49936.2021.00116.' mla: 'Karp, Martin, et al. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021, doi:10.1109/ipdps49936.2021.00116.' short: 'M. Karp, A. Podobas, N. Jansson, T. Kenter, C. Plessl, P. Schlatter, S. Markidis, in: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021.' date_created: 2023-07-28T12:04:27Z date_updated: 2023-07-28T12:05:15Z department: - _id: '27' - _id: '518' doi: 10.1109/ipdps49936.2021.00116 language: - iso: eng publication: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) publication_status: published publisher: IEEE quality_controlled: '1' status: public title: 'High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection' type: conference user_id: '3145' year: '2021' ... --- _id: '21587' abstract: - lang: eng text: Solving partial differential equations on unstructured grids is a cornerstone of engineering and scientific computing. Nowadays, heterogeneous parallel platforms with CPUs, GPUs, and FPGAs enable energy-efficient and computationally demanding simulations. We developed the HighPerMeshes C++-embedded Domain-Specific Language (DSL) for bridging the abstraction gap between the mathematical and algorithmic formulation of mesh-based algorithms for PDE problems on the one hand and an increasing number of heterogeneous platforms with their different parallel programming and runtime models on the other hand. Thus, the HighPerMeshes DSL aims at higher productivity in the code development process for multiple target platforms. We introduce the concepts as well as the basic structure of the HighPerMeshes DSL, and demonstrate its usage with three examples, a Poisson and monodomain problem, respectively, solved by the continuous finite element method, and the discontinuous Galerkin method for Maxwell’s equation. The mapping of the abstract algorithmic description onto parallel hardware, including distributed memory compute clusters, is presented. Finally, the achievable performance and scalability are demonstrated for a typical example problem on a multi-core CPU cluster. author: - first_name: Samer full_name: Alhaddad, Samer id: '42456' last_name: Alhaddad - first_name: Jens full_name: Förstner, Jens id: '158' last_name: Förstner orcid: 0000-0001-7059-9862 - first_name: Stefan full_name: Groth, Stefan last_name: Groth - first_name: Daniel full_name: Grünewald, Daniel last_name: Grünewald - first_name: Yevgen full_name: Grynko, Yevgen id: '26059' last_name: Grynko - first_name: Frank full_name: Hannig, Frank last_name: Hannig - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Franz-Josef full_name: Pfreundt, Franz-Josef last_name: Pfreundt - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Merlind full_name: Schotte, Merlind last_name: Schotte - first_name: Thomas full_name: Steinke, Thomas last_name: Steinke - first_name: Jürgen full_name: Teich, Jürgen last_name: Teich - first_name: Martin full_name: Weiser, Martin last_name: Weiser - first_name: Florian full_name: Wende, Florian last_name: Wende citation: ama: 'Alhaddad S, Förstner J, Groth S, et al. HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids. In: Euro-Par 2020: Parallel Processing Workshops. ; 2021. doi:10.1007/978-3-030-71593-9_15' apa: 'Alhaddad, S., Förstner, J., Groth, S., Grünewald, D., Grynko, Y., Hannig, F., Kenter, T., Pfreundt, F.-J., Plessl, C., Schotte, M., Steinke, T., Teich, J., Weiser, M., & Wende, F. (2021). HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids. In Euro-Par 2020: Parallel Processing Workshops. https://doi.org/10.1007/978-3-030-71593-9_15' bibtex: '@inbook{Alhaddad_Förstner_Groth_Grünewald_Grynko_Hannig_Kenter_Pfreundt_Plessl_Schotte_et al._2021, place={Cham}, title={HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids}, DOI={10.1007/978-3-030-71593-9_15}, booktitle={Euro-Par 2020: Parallel Processing Workshops}, author={Alhaddad, Samer and Förstner, Jens and Groth, Stefan and Grünewald, Daniel and Grynko, Yevgen and Hannig, Frank and Kenter, Tobias and Pfreundt, Franz-Josef and Plessl, Christian and Schotte, Merlind and et al.}, year={2021} }' chicago: 'Alhaddad, Samer, Jens Förstner, Stefan Groth, Daniel Grünewald, Yevgen Grynko, Frank Hannig, Tobias Kenter, et al. “HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids.” In Euro-Par 2020: Parallel Processing Workshops. Cham, 2021. https://doi.org/10.1007/978-3-030-71593-9_15.' ieee: 'S. Alhaddad et al., “HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids,” in Euro-Par 2020: Parallel Processing Workshops, Cham, 2021.' mla: 'Alhaddad, Samer, et al. “HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids.” Euro-Par 2020: Parallel Processing Workshops, 2021, doi:10.1007/978-3-030-71593-9_15.' short: 'S. Alhaddad, J. Förstner, S. Groth, D. Grünewald, Y. Grynko, F. Hannig, T. Kenter, F.-J. Pfreundt, C. Plessl, M. Schotte, T. Steinke, J. Teich, M. Weiser, F. Wende, in: Euro-Par 2020: Parallel Processing Workshops, Cham, 2021.' date_created: 2021-03-31T19:39:42Z date_updated: 2023-09-26T11:40:25Z ddc: - '004' department: - _id: '61' - _id: '230' - _id: '429' - _id: '27' - _id: '518' doi: 10.1007/978-3-030-71593-9_15 file: - access_level: closed content_type: application/pdf creator: fossie date_created: 2021-03-31T19:42:52Z date_updated: 2021-03-31T19:42:52Z file_id: '21588' file_name: 2021-03 Alhaddad2021_Chapter_HighPerMeshesADomain-SpecificL.pdf file_size: 564398 relation: main_file success: 1 file_date_updated: 2021-03-31T19:42:52Z has_accepted_license: '1' keyword: - tet_topic_hpc language: - iso: eng place: Cham project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Euro-Par 2020: Parallel Processing Workshops' publication_identifier: isbn: - '9783030715922' - '9783030715939' issn: - 0302-9743 - 1611-3349 publication_status: published quality_controlled: '1' status: public title: HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids type: book_chapter user_id: '15278' year: '2021' ... --- _id: '29936' author: - first_name: Arjun full_name: Ramaswami, Arjun id: '49171' last_name: Ramaswami orcid: https://orcid.org/0000-0002-0909-1178 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - 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: 'Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21' apa: Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21 bibtex: '@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }' chicago: 'Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.' ieee: 'A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.' mla: Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21. short: 'A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.' conference: name: Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications date_created: 2022-02-21T14:22:01Z date_updated: 2023-09-26T11:40:45Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1007/978-3-030-79025-7_21 language: - iso: eng place: Cham publication: Applied Reconfigurable Computing. Architectures, Tools, and Applications publication_identifier: isbn: - '9783030790240' - '9783030790257' issn: - 0302-9743 - 1611-3349 publication_status: published publisher: Springer International Publishing quality_controlled: '1' status: public title: Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing type: book_chapter user_id: '15278' year: '2021' ... --- _id: '24788' author: - first_name: Samer full_name: Alhaddad, Samer id: '42456' last_name: Alhaddad - first_name: Jens full_name: Förstner, Jens id: '158' last_name: Förstner orcid: 0000-0001-7059-9862 - first_name: Stefan full_name: Groth, Stefan last_name: Groth - first_name: Daniel full_name: Grünewald, Daniel last_name: Grünewald - first_name: Yevgen full_name: Grynko, Yevgen id: '26059' last_name: Grynko - first_name: Frank full_name: Hannig, Frank last_name: Hannig - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Franz‐Josef full_name: Pfreundt, Franz‐Josef last_name: Pfreundt - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Merlind full_name: Schotte, Merlind last_name: Schotte - first_name: Thomas full_name: Steinke, Thomas last_name: Steinke - first_name: Jürgen full_name: Teich, Jürgen last_name: Teich - first_name: Martin full_name: Weiser, Martin last_name: Weiser - first_name: Florian full_name: Wende, Florian last_name: Wende citation: ama: 'Alhaddad S, Förstner J, Groth S, et al. The HighPerMeshes framework for numerical algorithms on unstructured grids. Concurrency and Computation: Practice and Experience. Published online 2021:e6616. doi:10.1002/cpe.6616' apa: 'Alhaddad, S., Förstner, J., Groth, S., Grünewald, D., Grynko, Y., Hannig, F., Kenter, T., Pfreundt, F., Plessl, C., Schotte, M., Steinke, T., Teich, J., Weiser, M., & Wende, F. (2021). The HighPerMeshes framework for numerical algorithms on unstructured grids. Concurrency and Computation: Practice and Experience, e6616. https://doi.org/10.1002/cpe.6616' bibtex: '@article{Alhaddad_Förstner_Groth_Grünewald_Grynko_Hannig_Kenter_Pfreundt_Plessl_Schotte_et al._2021, title={The HighPerMeshes framework for numerical algorithms on unstructured grids}, DOI={10.1002/cpe.6616}, journal={Concurrency and Computation: Practice and Experience}, author={Alhaddad, Samer and Förstner, Jens and Groth, Stefan and Grünewald, Daniel and Grynko, Yevgen and Hannig, Frank and Kenter, Tobias and Pfreundt, Franz‐Josef and Plessl, Christian and Schotte, Merlind and et al.}, year={2021}, pages={e6616} }' chicago: 'Alhaddad, Samer, Jens Förstner, Stefan Groth, Daniel Grünewald, Yevgen Grynko, Frank Hannig, Tobias Kenter, et al. “The HighPerMeshes Framework for Numerical Algorithms on Unstructured Grids.” Concurrency and Computation: Practice and Experience, 2021, e6616. https://doi.org/10.1002/cpe.6616.' ieee: 'S. Alhaddad et al., “The HighPerMeshes framework for numerical algorithms on unstructured grids,” Concurrency and Computation: Practice and Experience, p. e6616, 2021, doi: 10.1002/cpe.6616.' mla: 'Alhaddad, Samer, et al. “The HighPerMeshes Framework for Numerical Algorithms on Unstructured Grids.” Concurrency and Computation: Practice and Experience, 2021, p. e6616, doi:10.1002/cpe.6616.' short: 'S. Alhaddad, J. Förstner, S. Groth, D. Grünewald, Y. Grynko, F. Hannig, T. Kenter, F. Pfreundt, C. Plessl, M. Schotte, T. Steinke, J. Teich, M. Weiser, F. Wende, Concurrency and Computation: Practice and Experience (2021) e6616.' date_created: 2021-09-22T06:15:50Z date_updated: 2023-09-26T11:42:19Z ddc: - '004' department: - _id: '61' - _id: '230' - _id: '27' - _id: '518' doi: 10.1002/cpe.6616 file: - access_level: open_access content_type: application/pdf creator: fossie date_created: 2021-09-22T06:19:29Z date_updated: 2021-09-22T06:19:29Z file_id: '24789' file_name: 2021-09 Alhaddad - Concurrency... - The HighPerMeshes framework for numerical algorithms on unstructured grids.pdf file_size: 2300152 relation: main_file file_date_updated: 2021-09-22T06:19:29Z has_accepted_license: '1' keyword: - tet_topic_hpc language: - iso: eng oa: '1' page: e6616 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '33' grant_number: 01|H16005A name: HighPerMeshes publication: 'Concurrency and Computation: Practice and Experience' publication_identifier: issn: - 1532-0626 - 1532-0634 publication_status: published quality_controlled: '1' status: public title: The HighPerMeshes framework for numerical algorithms on unstructured grids type: journal_article user_id: '15278' year: '2021' ... --- _id: '16277' abstract: - lang: eng text: CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. article_number: '194103' author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Marcella full_name: Iannuzzi, Marcella last_name: Iannuzzi - first_name: Mauro Del full_name: Ben, Mauro Del last_name: Ben - first_name: Vladimir V. full_name: Rybkin, Vladimir V. last_name: Rybkin - first_name: Patrick full_name: Seewald, Patrick last_name: Seewald - first_name: Frederick full_name: Stein, Frederick last_name: Stein - first_name: Teodoro full_name: Laino, Teodoro last_name: Laino - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Florian full_name: Schiffmann, Florian last_name: Schiffmann - first_name: Dorothea full_name: Golze, Dorothea last_name: Golze - first_name: Jan full_name: Wilhelm, Jan last_name: Wilhelm - first_name: Sergey full_name: Chulkov, Sergey last_name: Chulkov - first_name: Mohammad Hossein Bani-Hashemian full_name: Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian last_name: Mohammad Hossein Bani-Hashemian - first_name: Valéry full_name: Weber, Valéry last_name: Weber - first_name: Urban full_name: Borstnik, Urban last_name: Borstnik - first_name: Mathieu full_name: Taillefumier, Mathieu last_name: Taillefumier - first_name: Alice Shoshana full_name: Jakobovits, Alice Shoshana last_name: Jakobovits - first_name: Alfio full_name: Lazzaro, Alfio last_name: Lazzaro - first_name: Hans full_name: Pabst, Hans last_name: Pabst - first_name: Tiziano full_name: Müller, Tiziano last_name: Müller - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Manuel full_name: Guidon, Manuel last_name: Guidon - first_name: Samuel full_name: Andermatt, Samuel last_name: Andermatt - first_name: Nico full_name: Holmberg, Nico last_name: Holmberg - first_name: Gregory K. full_name: Schenter, Gregory K. last_name: Schenter - first_name: Anna full_name: Hehn, Anna last_name: Hehn - first_name: Augustin full_name: Bussy, Augustin last_name: Bussy - first_name: Fabian full_name: Belleflamme, Fabian last_name: Belleflamme - first_name: Gloria full_name: Tabacchi, Gloria last_name: Tabacchi - first_name: Andreas full_name: Glöß, Andreas last_name: Glöß - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Iain full_name: Bethune, Iain last_name: Bethune - first_name: Christopher J. full_name: Mundy, Christopher J. last_name: Mundy - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Matt full_name: Watkins, Matt last_name: Watkins - first_name: Joost full_name: VandeVondele, Joost last_name: VandeVondele - first_name: Matthias full_name: Krack, Matthias last_name: Krack - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter citation: ama: 'Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045' apa: 'Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045' bibtex: '@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }' chicago: 'Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.' ieee: 'T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.' mla: 'Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, 194103, 2020, doi:10.1063/5.0007045.' short: T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020). date_created: 2020-03-10T15:12:31Z date_updated: 2023-08-02T14:56:21Z ddc: - '540' department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1063/5.0007045 external_id: arxiv: - '2003.03868' file: - access_level: closed content_type: application/pdf creator: lass date_created: 2020-05-25T15:21:56Z date_updated: 2020-05-25T15:21:56Z file_id: '17061' file_name: 5.0007045.pdf file_size: 4887650 relation: main_file success: 1 file_date_updated: 2020-05-25T15:21:56Z has_accepted_license: '1' intvolume: ' 152' issue: '19' language: - iso: eng main_file_link: - open_access: '1' url: https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The Journal of Chemical Physics publication_status: published quality_controlled: '1' status: public title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations' type: journal_article user_id: '75963' volume: 152 year: '2020' ... --- _id: '16898' abstract: - lang: eng text: "Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs." author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - 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: 'Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084' apa: Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084 bibtex: '@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }' chicago: 'Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.' ieee: 'M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.' mla: Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084. short: 'M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.' conference: location: Atlanta, GA, US name: 'SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)' date_created: 2020-04-28T14:44:21Z date_updated: 2023-08-02T14:55:59Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1109/SC41405.2020.00084 external_id: arxiv: - '2004.10811' language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/9355245 page: 1127-1140 place: Los Alamitos, CA, USA project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC) publisher: IEEE Computer Society quality_controlled: '1' status: public title: A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K type: conference user_id: '75963' year: '2020' ... --- _id: '21632' abstract: - lang: eng text: FPGAs have found increasing adoption in data center applications since a new generation of high-level tools have become available which noticeably reduce development time for FPGA accelerators and still provide high-quality results. There is, however, no high-level benchmark suite available, which specifically enables a comparison of FPGA architectures, programming tools, and libraries for HPC applications. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community. author: - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Meyer M, Kenter T, Plessl C. Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. In: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC). ; 2020. doi:10.1109/h2rc51942.2020.00007' apa: Meyer, M., Kenter, T., & Plessl, C. (2020). Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC). https://doi.org/10.1109/h2rc51942.2020.00007 bibtex: '@inproceedings{Meyer_Kenter_Plessl_2020, title={Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite}, DOI={10.1109/h2rc51942.2020.00007}, booktitle={2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC)}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2020} }' chicago: Meyer, Marius, Tobias Kenter, and Christian Plessl. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” In 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020. https://doi.org/10.1109/h2rc51942.2020.00007. ieee: 'M. Meyer, T. Kenter, and C. Plessl, “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite,” 2020, doi: 10.1109/h2rc51942.2020.00007.' mla: Meyer, Marius, et al. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020, doi:10.1109/h2rc51942.2020.00007. short: 'M. Meyer, T. Kenter, C. Plessl, in: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020.' date_created: 2021-04-16T10:17:22Z date_updated: 2023-09-26T11:42:53Z department: - _id: '27' - _id: '518' doi: 10.1109/h2rc51942.2020.00007 keyword: - FPGA - OpenCL - High Level Synthesis - HPC benchmarking language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/9306963 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC) publication_identifier: isbn: - '9781665415927' publication_status: published quality_controlled: '1' related_material: link: - description: Official repository of the benchmark suite on GitHub relation: supplementary_material url: https://github.com/pc2/HPCC_FPGA status: public title: Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite type: conference user_id: '15278' year: '2020' ... --- _id: '12878' abstract: - lang: eng text: In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation. article_number: '39' author: - first_name: Varadarajan full_name: Rengaraj, Varadarajan last_name: Rengaraj - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - 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: Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039 apa: Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039 bibtex: '@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }' chicago: Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039. ieee: 'V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.' mla: Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039. short: V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020). date_created: 2019-07-23T12:03:07Z date_updated: 2023-09-26T11:43:52Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.3390/computation8020039 external_id: arxiv: - '1907.08497' intvolume: ' 8' issue: '2' language: - iso: eng main_file_link: - open_access: '1' url: https://www.mdpi.com/2079-3197/8/2/39/pdf oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing publication: Computation publisher: MDPI quality_controlled: '1' status: public title: Accurate Sampling with Noisy Forces from Approximate Computing type: journal_article user_id: '15278' volume: 8 year: '2020' ... --- _id: '7689' article_type: original author: - first_name: Heinrich full_name: Riebler, Heinrich id: '8961' last_name: Riebler - first_name: Gavin Francis full_name: Vaz, Gavin Francis id: '30332' last_name: Vaz - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Riebler H, Vaz GF, Kenter T, Plessl C. Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL. ACM Trans Archit Code Optim (TACO). 2019;16(2):14:1–14:26. doi:10.1145/3319423 apa: Riebler, H., Vaz, G. F., Kenter, T., & Plessl, C. (2019). Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL. ACM Trans. Archit. Code Optim. (TACO), 16(2), 14:1–14:26. https://doi.org/10.1145/3319423 bibtex: '@article{Riebler_Vaz_Kenter_Plessl_2019, title={Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL}, volume={16}, DOI={10.1145/3319423}, number={2}, journal={ACM Trans. Archit. Code Optim. (TACO)}, publisher={ACM}, author={Riebler, Heinrich and Vaz, Gavin Francis and Kenter, Tobias and Plessl, Christian}, year={2019}, pages={14:1–14:26} }' chicago: 'Riebler, Heinrich, Gavin Francis Vaz, Tobias Kenter, and Christian Plessl. “Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL.” ACM Trans. Archit. Code Optim. (TACO) 16, no. 2 (2019): 14:1–14:26. https://doi.org/10.1145/3319423.' ieee: H. Riebler, G. F. Vaz, T. Kenter, and C. Plessl, “Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL,” ACM Trans. Archit. Code Optim. (TACO), vol. 16, no. 2, pp. 14:1–14:26, 2019. mla: Riebler, Heinrich, et al. “Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL.” ACM Trans. Archit. Code Optim. (TACO), vol. 16, no. 2, ACM, 2019, pp. 14:1–14:26, doi:10.1145/3319423. short: H. Riebler, G.F. Vaz, T. Kenter, C. Plessl, ACM Trans. Archit. Code Optim. (TACO) 16 (2019) 14:1–14:26. date_created: 2019-02-13T15:01:43Z date_updated: 2022-01-06T07:03:44Z ddc: - '000' department: - _id: '27' - _id: '518' doi: 10.1145/3319423 file: - access_level: closed content_type: application/pdf creator: deffel date_created: 2019-02-13T14:59:07Z date_updated: 2019-02-13T14:59:07Z file_id: '7695' file_name: htrop19_taco.pdf file_size: 872822 relation: main_file file_date_updated: 2019-02-13T14:59:07Z has_accepted_license: '1' intvolume: ' 16' issue: '2' keyword: - htrop language: - iso: eng page: 14:1–14:26 project: - _id: '1' name: SFB 901 - _id: '4' name: SFB 901 - Project Area C - _id: '14' name: SFB 901 - Subproject C2 publication: ACM Trans. Archit. Code Optim. (TACO) publication_status: published publisher: ACM quality_controlled: '1' status: public title: Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL type: journal_article user_id: '16153' volume: 16 year: '2019' ...