--- _id: '46120' abstract: - lang: eng text: The rise of exascale supercomputers has fueled competition among GPU vendors, driving lattice QCD developers to write code that supports multiple APIs. Moreover, new developments in algorithms and physics research require frequent updates to existing software. These challenges have to be balanced against constantly changing personnel. At the same time, there is a wide range of applications for HISQ fermions in QCD studies. This situation encourages the development of software featuring a HISQ action that is flexible, high-performing, open source, easy to use, and easy to adapt. In this technical paper, we explain the design strategy, provide implementation details, list available algorithms and modules, and show key performance indicators for SIMULATeQCD, a simple multi-GPU lattice code for large-scale QCD calculations, mainly developed and used by the HotQCD collaboration. The code is publicly available on GitHub. author: - first_name: Lukas full_name: Mazur, Lukas id: '90492' last_name: Mazur orcid: ' 0000-0001-6304-7082' - first_name: Dennis full_name: Bollweg, Dennis last_name: Bollweg - first_name: David A. full_name: Clarke, David A. last_name: Clarke - first_name: Luis full_name: Altenkort, Luis last_name: Altenkort - first_name: Olaf full_name: Kaczmarek, Olaf last_name: Kaczmarek - first_name: Rasmus full_name: Larsen, Rasmus last_name: Larsen - first_name: Hai-Tao full_name: Shu, Hai-Tao last_name: Shu - first_name: Jishnu full_name: Goswami, Jishnu last_name: Goswami - first_name: Philipp full_name: Scior, Philipp last_name: Scior - first_name: Hauke full_name: Sandmeyer, Hauke last_name: Sandmeyer - first_name: Marius full_name: Neumann, Marius last_name: Neumann - first_name: Henrik full_name: Dick, Henrik last_name: Dick - first_name: Sajid full_name: Ali, Sajid last_name: Ali - first_name: Jangho full_name: Kim, Jangho last_name: Kim - first_name: Christian full_name: Schmidt, Christian last_name: Schmidt - first_name: Peter full_name: Petreczky, Peter last_name: Petreczky - first_name: Swagato full_name: Mukherjee, Swagato last_name: Mukherjee citation: ama: 'Mazur L, Bollweg D, Clarke DA, et al. SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations. Computer Physics Communications. Published online 2023. doi:10.48550/ARXIV.2306.01098' apa: 'Mazur, L., Bollweg, D., Clarke, D. A., Altenkort, L., Kaczmarek, O., Larsen, R., Shu, H.-T., Goswami, J., Scior, P., Sandmeyer, H., Neumann, M., Dick, H., Ali, S., Kim, J., Schmidt, C., Petreczky, P., & Mukherjee, S. (2023). SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations. Computer Physics Communications. https://doi.org/10.48550/ARXIV.2306.01098' bibtex: '@article{Mazur_Bollweg_Clarke_Altenkort_Kaczmarek_Larsen_Shu_Goswami_Scior_Sandmeyer_et al._2023, title={SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations}, DOI={10.48550/ARXIV.2306.01098}, journal={Computer Physics Communications}, author={Mazur, Lukas and Bollweg, Dennis and Clarke, David A. and Altenkort, Luis and Kaczmarek, Olaf and Larsen, Rasmus and Shu, Hai-Tao and Goswami, Jishnu and Scior, Philipp and Sandmeyer, Hauke and et al.}, year={2023} }' chicago: 'Mazur, Lukas, Dennis Bollweg, David A. Clarke, Luis Altenkort, Olaf Kaczmarek, Rasmus Larsen, Hai-Tao Shu, et al. “SIMULATeQCD: A Simple Multi-GPU Lattice Code for QCD Calculations.” Computer Physics Communications, 2023. https://doi.org/10.48550/ARXIV.2306.01098.' ieee: 'L. Mazur et al., “SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations,” Computer Physics Communications, 2023, doi: 10.48550/ARXIV.2306.01098.' mla: 'Mazur, Lukas, et al. “SIMULATeQCD: A Simple Multi-GPU Lattice Code for QCD Calculations.” Computer Physics Communications, 2023, doi:10.48550/ARXIV.2306.01098.' short: L. Mazur, D. Bollweg, D.A. Clarke, L. Altenkort, O. Kaczmarek, R. Larsen, H.-T. Shu, J. Goswami, P. Scior, H. Sandmeyer, M. Neumann, H. Dick, S. Ali, J. Kim, C. Schmidt, P. Petreczky, S. Mukherjee, Computer Physics Communications (2023). date_created: 2023-07-24T10:55:25Z date_updated: 2023-07-26T09:21:35Z department: - _id: '27' doi: 10.48550/ARXIV.2306.01098 language: - iso: eng publication: Computer Physics Communications status: public title: 'SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations' type: journal_article user_id: '90492' year: '2023' ... --- _id: '46119' article_number: '014503' author: - first_name: Luis full_name: Altenkort, Luis last_name: Altenkort - first_name: Alexander M. full_name: Eller, Alexander M. last_name: Eller - first_name: Anthony full_name: Francis, Anthony last_name: Francis - first_name: Olaf full_name: Kaczmarek, Olaf last_name: Kaczmarek - first_name: Lukas full_name: Mazur, Lukas id: '90492' last_name: Mazur orcid: ' 0000-0001-6304-7082' - first_name: Guy D. full_name: Moore, Guy D. last_name: Moore - first_name: Hai-Tao full_name: Shu, Hai-Tao last_name: Shu citation: ama: Altenkort L, Eller AM, Francis A, et al. Viscosity of pure-glue QCD from the lattice. Physical Review D. 2023;108(1). doi:10.1103/physrevd.108.014503 apa: Altenkort, L., Eller, A. M., Francis, A., Kaczmarek, O., Mazur, L., Moore, G. D., & Shu, H.-T. (2023). Viscosity of pure-glue QCD from the lattice. Physical Review D, 108(1), Article 014503. https://doi.org/10.1103/physrevd.108.014503 bibtex: '@article{Altenkort_Eller_Francis_Kaczmarek_Mazur_Moore_Shu_2023, title={Viscosity of pure-glue QCD from the lattice}, volume={108}, DOI={10.1103/physrevd.108.014503}, number={1014503}, journal={Physical Review D}, publisher={American Physical Society (APS)}, author={Altenkort, Luis and Eller, Alexander M. and Francis, Anthony and Kaczmarek, Olaf and Mazur, Lukas and Moore, Guy D. and Shu, Hai-Tao}, year={2023} }' chicago: Altenkort, Luis, Alexander M. Eller, Anthony Francis, Olaf Kaczmarek, Lukas Mazur, Guy D. Moore, and Hai-Tao Shu. “Viscosity of Pure-Glue QCD from the Lattice.” Physical Review D 108, no. 1 (2023). https://doi.org/10.1103/physrevd.108.014503. ieee: 'L. Altenkort et al., “Viscosity of pure-glue QCD from the lattice,” Physical Review D, vol. 108, no. 1, Art. no. 014503, 2023, doi: 10.1103/physrevd.108.014503.' mla: Altenkort, Luis, et al. “Viscosity of Pure-Glue QCD from the Lattice.” Physical Review D, vol. 108, no. 1, 014503, American Physical Society (APS), 2023, doi:10.1103/physrevd.108.014503. short: L. Altenkort, A.M. Eller, A. Francis, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 108 (2023). date_created: 2023-07-24T10:54:18Z date_updated: 2023-07-26T09:23:32Z department: - _id: '27' doi: 10.1103/physrevd.108.014503 intvolume: ' 108' issue: '1' language: - iso: eng publication: Physical Review D publication_identifier: issn: - 2470-0010 - 2470-0029 publication_status: published publisher: American Physical Society (APS) quality_controlled: '1' status: public title: Viscosity of pure-glue QCD from the lattice type: journal_article user_id: '90492' volume: 108 year: '2023' ... --- _id: '38041' abstract: - lang: eng text: "While FPGA accelerator boards and their respective high-level design tools are maturing, there is still a lack of multi-FPGA applications, libraries, and not least, benchmarks and reference implementations towards sustained HPC usage of these devices. As in the early days of GPUs in HPC, for workloads that can reasonably be decoupled into loosely coupled working sets, multi-accelerator support can be achieved by using standard communication interfaces like MPI on the host side. However, for performance and productivity, some applications can profit from a tighter coupling of the accelerators. FPGAs offer unique opportunities here when extending the dataflow characteristics to their communication interfaces.\r\n \ In this work, we extend the HPCC FPGA benchmark suite by multi-FPGA support and three missing benchmarks that particularly characterize or stress inter-device communication: b_eff, PTRANS, and LINPACK. With all benchmarks implemented for current boards with Intel and Xilinx FPGAs, we established a baseline for multi-FPGA performance. Additionally, for the communication-centric benchmarks, we explored the potential of direct FPGA-to-FPGA communication with a circuit-switched inter-FPGA network that is currently only available for one of the boards. The evaluation with parallel execution on up to 26 FPGA boards makes use of one of the largest academic FPGA installations." 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. Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks. ACM Transactions on Reconfigurable Technology and Systems. Published online 2023. doi:10.1145/3576200 apa: Meyer, M., Kenter, T., & Plessl, C. (2023). Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks. ACM Transactions on Reconfigurable Technology and Systems. https://doi.org/10.1145/3576200 bibtex: '@article{Meyer_Kenter_Plessl_2023, title={Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks}, DOI={10.1145/3576200}, journal={ACM Transactions on Reconfigurable Technology and Systems}, publisher={Association for Computing Machinery (ACM)}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2023} }' chicago: Meyer, Marius, Tobias Kenter, and Christian Plessl. “Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks.” ACM Transactions on Reconfigurable Technology and Systems, 2023. https://doi.org/10.1145/3576200. ieee: 'M. Meyer, T. Kenter, and C. Plessl, “Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks,” ACM Transactions on Reconfigurable Technology and Systems, 2023, doi: 10.1145/3576200.' mla: Meyer, Marius, et al. “Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks.” ACM Transactions on Reconfigurable Technology and Systems, Association for Computing Machinery (ACM), 2023, doi:10.1145/3576200. short: M. Meyer, T. Kenter, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (2023). date_created: 2023-01-23T08:40:42Z date_updated: 2023-07-28T08:02:05Z department: - _id: '27' - _id: '518' doi: 10.1145/3576200 keyword: - General Computer Science language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/10.1145/3576200 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '4' name: 'SFB 901 - C: SFB 901 - Project Area C' - _id: '1' grant_number: '160364472' name: 'SFB 901: SFB 901' - _id: '14' grant_number: '160364472' name: 'SFB 901 - C2: SFB 901 - Subproject C2' publication: ACM Transactions on Reconfigurable Technology and Systems publication_identifier: issn: - 1936-7406 - 1936-7414 publication_status: published publisher: Association for Computing Machinery (ACM) quality_controlled: '1' status: public title: Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks type: journal_article user_id: '24135' year: '2023' ... --- _id: '45893' author: - first_name: Tim full_name: Hansmeier, Tim id: '49992' last_name: Hansmeier orcid: 0000-0003-1377-3339 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer - first_name: Heinrich full_name: Riebler, Heinrich id: '8961' last_name: Riebler - first_name: Marco full_name: Platzner, Marco id: '398' last_name: Platzner - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Hansmeier T, Kenter T, Meyer M, Riebler H, Platzner M, Plessl C. Compute Centers I: Heterogeneous Execution Environments. In: Haake C-J, Meyer auf der Heide F, Platzner M, Wachsmuth H, Wehrheim H, eds. On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets. Vol 412. Verlagsschriftenreihe des Heinz Nixdorf Instituts. Heinz Nixdorf Institut, Universität Paderborn; 2023:165-182. doi:10.5281/zenodo.8068642' apa: 'Hansmeier, T., Kenter, T., Meyer, M., Riebler, H., Platzner, M., & Plessl, C. (2023). Compute Centers I: Heterogeneous Execution Environments. In C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, & H. Wehrheim (Eds.), On-The-Fly Computing -- Individualized IT-services in dynamic markets (Vol. 412, pp. 165–182). Heinz Nixdorf Institut, Universität Paderborn. https://doi.org/10.5281/zenodo.8068642' bibtex: '@inbook{Hansmeier_Kenter_Meyer_Riebler_Platzner_Plessl_2023, place={Paderborn}, series={Verlagsschriftenreihe des Heinz Nixdorf Instituts}, title={Compute Centers I: Heterogeneous Execution Environments}, volume={412}, DOI={10.5281/zenodo.8068642}, booktitle={On-The-Fly Computing -- Individualized IT-services in dynamic markets}, publisher={Heinz Nixdorf Institut, Universität Paderborn}, author={Hansmeier, Tim and Kenter, Tobias and Meyer, Marius and Riebler, Heinrich and Platzner, Marco and Plessl, Christian}, editor={Haake, Claus-Jochen and Meyer auf der Heide, Friedhelm and Platzner, Marco and Wachsmuth, Henning and Wehrheim, Heike}, year={2023}, pages={165–182}, collection={Verlagsschriftenreihe des Heinz Nixdorf Instituts} }' chicago: 'Hansmeier, Tim, Tobias Kenter, Marius Meyer, Heinrich Riebler, Marco Platzner, and Christian Plessl. “Compute Centers I: Heterogeneous Execution Environments.” In On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, edited by Claus-Jochen Haake, Friedhelm Meyer auf der Heide, Marco Platzner, Henning Wachsmuth, and Heike Wehrheim, 412:165–82. Verlagsschriftenreihe Des Heinz Nixdorf Instituts. Paderborn: Heinz Nixdorf Institut, Universität Paderborn, 2023. https://doi.org/10.5281/zenodo.8068642.' ieee: 'T. Hansmeier, T. Kenter, M. Meyer, H. Riebler, M. Platzner, and C. Plessl, “Compute Centers I: Heterogeneous Execution Environments,” in On-The-Fly Computing -- Individualized IT-services in dynamic markets, vol. 412, C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, and H. Wehrheim, Eds. Paderborn: Heinz Nixdorf Institut, Universität Paderborn, 2023, pp. 165–182.' mla: 'Hansmeier, Tim, et al. “Compute Centers I: Heterogeneous Execution Environments.” On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, edited by Claus-Jochen Haake et al., vol. 412, Heinz Nixdorf Institut, Universität Paderborn, 2023, pp. 165–82, doi:10.5281/zenodo.8068642.' short: 'T. Hansmeier, T. Kenter, M. Meyer, H. Riebler, M. Platzner, C. Plessl, in: C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, H. Wehrheim (Eds.), On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, Heinz Nixdorf Institut, Universität Paderborn, Paderborn, 2023, pp. 165–182.' date_created: 2023-07-07T08:15:45Z date_updated: 2023-07-28T09:38:14Z ddc: - '004' department: - _id: '7' - _id: '27' - _id: '518' doi: 10.5281/zenodo.8068642 editor: - first_name: Claus-Jochen full_name: Haake, Claus-Jochen last_name: Haake - first_name: Friedhelm full_name: Meyer auf der Heide, Friedhelm last_name: Meyer auf der Heide - first_name: Marco full_name: Platzner, Marco last_name: Platzner - first_name: Henning full_name: Wachsmuth, Henning last_name: Wachsmuth - first_name: Heike full_name: Wehrheim, Heike last_name: Wehrheim file: - access_level: open_access content_type: application/pdf creator: florida date_created: 2023-07-07T08:15:35Z date_updated: 2023-07-07T11:17:33Z file_id: '45894' file_name: C2-Chapter-SFB-Buch-Final.pdf file_size: 2288788 relation: main_file file_date_updated: 2023-07-07T11:17:33Z has_accepted_license: '1' intvolume: ' 412' language: - iso: eng oa: '1' page: 165-182 place: Paderborn project: - _id: '1' grant_number: '160364472' name: 'SFB 901: SFB 901: On-The-Fly Computing - Individualisierte IT-Dienstleistungen in dynamischen Märkten ' - _id: '4' name: 'SFB 901 - C: SFB 901 - Project Area C' - _id: '14' grant_number: '160364472' name: 'SFB 901 - C2: SFB 901 - On-The-Fly Compute Centers I: Heterogene Ausführungsumgebungen (Subproject C2)' publication: On-The-Fly Computing -- Individualized IT-services in dynamic markets publisher: Heinz Nixdorf Institut, Universität Paderborn series_title: Verlagsschriftenreihe des Heinz Nixdorf Instituts status: public title: 'Compute Centers I: Heterogeneous Execution Environments' type: book_chapter user_id: '3145' volume: 412 year: '2023' ... --- _id: '46190' author: - first_name: Jan-Oliver full_name: Opdenhövel, Jan-Oliver last_name: Opdenhövel - 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. 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. 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}, 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. 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, 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, ACM, 2023.' date_created: 2023-07-28T09:49:23Z date_updated: 2023-07-28T09:58:06Z 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 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: '46188' author: - first_name: Jennifer full_name: Faj, Jennifer id: '78722' last_name: Faj - 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: 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 citation: ama: 'Faj J, Kenter T, Faghih-Naini S, Plessl C, Aizinger V. Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes. In: Proceedings of the Platform for Advanced Scientific Computing Conference. ACM; 2023. doi:10.1145/3592979.3593407' apa: Faj, J., Kenter, T., Faghih-Naini, S., Plessl, C., & Aizinger, V. (2023). Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes. Proceedings of the Platform for Advanced Scientific Computing Conference. https://doi.org/10.1145/3592979.3593407 bibtex: '@inproceedings{Faj_Kenter_Faghih-Naini_Plessl_Aizinger_2023, title={Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes}, DOI={10.1145/3592979.3593407}, booktitle={Proceedings of the Platform for Advanced Scientific Computing Conference}, publisher={ACM}, author={Faj, Jennifer and Kenter, Tobias and Faghih-Naini, Sara and Plessl, Christian and Aizinger, Vadym}, year={2023} }' chicago: Faj, Jennifer, Tobias Kenter, Sara Faghih-Naini, Christian Plessl, and Vadym Aizinger. “Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes.” In Proceedings of the Platform for Advanced Scientific Computing Conference. ACM, 2023. https://doi.org/10.1145/3592979.3593407. ieee: 'J. Faj, T. Kenter, S. Faghih-Naini, C. Plessl, and V. Aizinger, “Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes,” 2023, doi: 10.1145/3592979.3593407.' mla: Faj, Jennifer, et al. “Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes.” Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023, doi:10.1145/3592979.3593407. short: 'J. Faj, T. Kenter, S. Faghih-Naini, C. Plessl, V. Aizinger, in: Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023.' date_created: 2023-07-28T09:42:14Z date_updated: 2023-07-28T09:48:19Z department: - _id: '27' - _id: '518' doi: 10.1145/3592979.3593407 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3592979.3593407 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proceedings of the Platform for Advanced Scientific Computing Conference publication_status: published publisher: ACM quality_controlled: '1' status: public title: Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes type: conference user_id: '3145' year: '2023' ... --- _id: '46189' author: - first_name: Charles full_name: Prouveur, Charles last_name: Prouveur - first_name: Matthieu full_name: Haefele, Matthieu last_name: Haefele - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Nils full_name: Voss, Nils last_name: Voss citation: ama: 'Prouveur C, Haefele M, Kenter T, Voss N. FPGA Acceleration for HPC Supercapacitor Simulations. In: Proceedings of the Platform for Advanced Scientific Computing Conference. ACM; 2023. doi:10.1145/3592979.3593419' apa: Prouveur, C., Haefele, M., Kenter, T., & Voss, N. (2023). FPGA Acceleration for HPC Supercapacitor Simulations. Proceedings of the Platform for Advanced Scientific Computing Conference. https://doi.org/10.1145/3592979.3593419 bibtex: '@inproceedings{Prouveur_Haefele_Kenter_Voss_2023, title={FPGA Acceleration for HPC Supercapacitor Simulations}, DOI={10.1145/3592979.3593419}, booktitle={Proceedings of the Platform for Advanced Scientific Computing Conference}, publisher={ACM}, author={Prouveur, Charles and Haefele, Matthieu and Kenter, Tobias and Voss, Nils}, year={2023} }' chicago: Prouveur, Charles, Matthieu Haefele, Tobias Kenter, and Nils Voss. “FPGA Acceleration for HPC Supercapacitor Simulations.” In Proceedings of the Platform for Advanced Scientific Computing Conference. ACM, 2023. https://doi.org/10.1145/3592979.3593419. ieee: 'C. Prouveur, M. Haefele, T. Kenter, and N. Voss, “FPGA Acceleration for HPC Supercapacitor Simulations,” 2023, doi: 10.1145/3592979.3593419.' mla: Prouveur, Charles, et al. “FPGA Acceleration for HPC Supercapacitor Simulations.” Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023, doi:10.1145/3592979.3593419. short: 'C. Prouveur, M. Haefele, T. Kenter, N. Voss, in: Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023.' date_created: 2023-07-28T09:46:25Z date_updated: 2023-07-28T09:58:16Z department: - _id: '27' - _id: '518' doi: 10.1145/3592979.3593419 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3592979.3593419 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proceedings of the Platform for Advanced Scientific Computing Conference publication_status: published publisher: ACM quality_controlled: '1' status: public title: FPGA Acceleration for HPC Supercapacitor Simulations type: conference user_id: '3145' year: '2023' ... --- _id: '43228' abstract: - lang: eng text: "The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be\r\ncomputed for every time step.\r\nIn this work, we investigate FPGAs as accelerators for the ERI computation. We use template parameters, here within the Intel oneAPI tool flow, to create customized designs for 256 different ERI quartet classes, based on their orbitals. To maximize data reuse, all intermediates are buffered in FPGA on-chip memory with customized layout. The pre-calculation of intermediates also helps to overcome data dependencies caused by multi-dimensional recurrence\r\nrelations. The involved loop structures are partially or even fully unrolled for high throughput of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary bitwidth integers is integrated in the FPGA kernels. To our\r\nbest knowledge, this is the first work on ERI computation on FPGAs that supports more than just the single most basic quartet class. Also, the integration of ERI computation and compression it a novelty that is not even covered by CPU or GPU libraries so far.\r\nOur evaluation shows that using 16-bit integer for the ERI compression, the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \\times 10^9$ ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform similar computations using the widely used libint reference on a two-socket server with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x." author: - first_name: Xin full_name: Wu, Xin id: '77439' last_name: Wu - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - 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: 'Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron Repulsion Integrals on FPGAs. In: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM). ; 2023:162-173. doi:10.1109/FCCM57271.2023.00026' apa: Wu, X., Kenter, T., Schade, R., Kühne, T., & Plessl, C. (2023). Computing and Compressing Electron Repulsion Integrals on FPGAs. 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–173. https://doi.org/10.1109/FCCM57271.2023.00026 bibtex: '@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and Compressing Electron Repulsion Integrals on FPGAs}, DOI={10.1109/FCCM57271.2023.00026}, booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173} }' chicago: Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–73, 2023. https://doi.org/10.1109/FCCM57271.2023.00026. ieee: 'X. Wu, T. Kenter, R. Schade, T. Kühne, and C. Plessl, “Computing and Compressing Electron Repulsion Integrals on FPGAs,” in 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173, doi: 10.1109/FCCM57271.2023.00026.' mla: Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–73, doi:10.1109/FCCM57271.2023.00026. short: 'X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173.' date_created: 2023-03-30T11:15:40Z date_updated: 2023-08-02T15:05:42Z department: - _id: '27' - _id: '518' doi: 10.1109/FCCM57271.2023.00026 external_id: arxiv: - '2303.13632' language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/10171537 page: 162-173 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM) quality_controlled: '1' status: public title: Computing and Compressing Electron Repulsion Integrals on FPGAs type: conference user_id: '75963' year: '2023' ... --- _id: '45361' abstract: - lang: eng text: The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms. article_number: '109434202311776' article_type: original 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: 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, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631 apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., & Plessl, C. (2023). Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications, Article 109434202311776. https://doi.org/10.1177/10943420231177631 bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={10.1177/10943420231177631}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }' chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 2023. https://doi.org/10.1177/10943420231177631. ieee: 'R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.' mla: Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 109434202311776, SAGE Publications, 2023, doi:10.1177/10943420231177631. short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023). date_created: 2023-05-30T09:19:09Z date_updated: 2023-08-02T15:04:53Z department: - _id: '27' - _id: '518' doi: 10.1177/10943420231177631 keyword: - Hardware and Architecture - Theoretical Computer Science - Software language: - iso: eng main_file_link: - open_access: '1' url: https://journals.sagepub.com/doi/10.1177/10943420231177631 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The International Journal of High Performance Computing Applications publication_identifier: issn: - 1094-3420 - 1741-2846 publication_status: published publisher: SAGE Publications quality_controlled: '1' status: public title: Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics type: journal_article user_id: '75963' year: '2023' ... --- _id: '50172' abstract: - lang: eng text: "Viscous hydrodynamics serves as a successful mesoscopic description of the\r\nQuark-Gluon Plasma produced in relativistic heavy-ion collisions. In order to\r\ninvestigate, how such an effective description emerges from the underlying\r\nmicroscopic dynamics we calculate the hydrodynamic and non-hydrodynamic modes\r\nof linear response in the sound channel from a first-principle calculation in\r\nkinetic theory. We do this with a new approach wherein we discretize the\r\ncollision kernel to directly calculate eigenvalues and eigenmodes of the\r\nevolution operator. This allows us to study the Green's functions at any point\r\nin the complex frequency space. Our study focuses on scalar theory with quartic\r\ninteraction and we find that the analytic structure of Green's functions in the\r\ncomplex plane is far more complicated than just poles or cuts which is a first\r\nstep towards an equivalent study in QCD kinetic theory." author: - first_name: Stephan full_name: Ochsenfeld, Stephan last_name: Ochsenfeld - first_name: Sören full_name: Schlichting, Sören last_name: Schlichting citation: ama: Ochsenfeld S, Schlichting S. Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory. arXiv:230804491. Published online 2023. apa: Ochsenfeld, S., & Schlichting, S. (2023). Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory. In arXiv:2308.04491. bibtex: '@article{Ochsenfeld_Schlichting_2023, title={Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory}, journal={arXiv:2308.04491}, author={Ochsenfeld, Stephan and Schlichting, Sören}, year={2023} }' chicago: Ochsenfeld, Stephan, and Sören Schlichting. “Hydrodynamic and Non-Hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory.” ArXiv:2308.04491, 2023. ieee: S. Ochsenfeld and S. Schlichting, “Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory,” arXiv:2308.04491. 2023. mla: Ochsenfeld, Stephan, and Sören Schlichting. “Hydrodynamic and Non-Hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory.” ArXiv:2308.04491, 2023. short: S. Ochsenfeld, S. Schlichting, ArXiv:2308.04491 (2023). date_created: 2024-01-04T08:47:38Z date_updated: 2024-01-04T08:47:47Z department: - _id: '27' external_id: arxiv: - '2308.04491' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2308.04491 status: public title: Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A Numerical Analysis in Scalar Field Theory type: preprint user_id: '67287' year: '2023' ...