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