TY - JOUR AB - 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. 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. AU - Meyer, Marius AU - Kenter, Tobias AU - Plessl, Christian ID - 38041 JF - ACM Transactions on Reconfigurable Technology and Systems KW - General Computer Science SN - 1936-7406 TI - Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks ER - TY - CHAP AU - Hansmeier, Tim AU - Kenter, Tobias AU - Meyer, Marius AU - Riebler, Heinrich AU - Platzner, Marco AU - Plessl, Christian ED - Haake, Claus-Jochen ED - Meyer auf der Heide, Friedhelm ED - Platzner, Marco ED - Wachsmuth, Henning ED - Wehrheim, Heike ID - 45893 T2 - On-The-Fly Computing -- Individualized IT-services in dynamic markets TI - Compute Centers I: Heterogeneous Execution Environments VL - 412 ER - TY - CONF AU - Opdenhövel, Jan-Oliver AU - Plessl, Christian AU - Kenter, Tobias ID - 46190 T2 - Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies TI - Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation ER - TY - CONF AU - Faj, Jennifer AU - Kenter, Tobias AU - Faghih-Naini, Sara AU - Plessl, Christian AU - Aizinger, Vadym ID - 46188 T2 - Proceedings of the Platform for Advanced Scientific Computing Conference TI - Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes ER - TY - CONF AU - Prouveur, Charles AU - Haefele, Matthieu AU - Kenter, Tobias AU - Voss, Nils ID - 46189 T2 - Proceedings of the Platform for Advanced Scientific Computing Conference TI - FPGA Acceleration for HPC Supercapacitor Simulations ER - TY - CONF AB - 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 computed for every time step. In 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 relations. 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 best 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. Our 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. AU - Wu, Xin AU - Kenter, Tobias AU - Schade, Robert AU - Kühne, Thomas AU - Plessl, Christian ID - 43228 T2 - 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM) TI - Computing and Compressing Electron Repulsion Integrals on FPGAs ER - TY - JOUR AB - 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. AU - Schade, Robert AU - Kenter, Tobias AU - Elgabarty, Hossam AU - Lass, Michael AU - Kühne, Thomas AU - Plessl, Christian ID - 45361 JF - The International Journal of High Performance Computing Applications KW - Hardware and Architecture KW - Theoretical Computer Science KW - Software SN - 1094-3420 TI - Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics ER - TY - CHAP AU - Alt, Christoph AU - Kenter, Tobias AU - Faghih-Naini, Sara AU - Faj, Jennifer AU - Opdenhövel, Jan-Oliver AU - Plessl, Christian AU - Aizinger, Vadym AU - Hönig, Jan AU - Köstler, Harald ID - 46191 SN - 0302-9743 T2 - Lecture Notes in Computer Science TI - Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline ER - TY - GEN AB - This preprint makes the claim of having computed the $9^{th}$ Dedekind Number. This was done by building an efficient FPGA Accelerator for the core operation of the process, and parallelizing it on the Noctua 2 Supercluster at Paderborn University. The resulting value is 286386577668298411128469151667598498812366. This value can be verified in two steps. We have made the data file containing the 490M results available, each of which can be verified separately on CPU, and the whole file sums to our proposed value. AU - Van Hirtum, Lennart AU - De Causmaecker, Patrick AU - Goemaere, Jens AU - Kenter, Tobias AU - Riebler, Heinrich AU - Lass, Michael AU - Plessl, Christian ID - 43439 T2 - arXiv:2304.03039 TI - A computation of D(9) using FPGA Supercomputing ER - TY - THES AU - Lass, Michael ID - 32414 TI - Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations ER - TY - GEN AB - Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing. AU - Gavini, Vikram AU - Baroni, Stefano AU - Blum, Volker AU - Bowler, David R. AU - Buccheri, Alexander AU - Chelikowsky, James R. AU - Das, Sambit AU - Dawson, William AU - Delugas, Pietro AU - Dogan, Mehmet AU - Draxl, Claudia AU - Galli, Giulia AU - Genovese, Luigi AU - Giannozzi, Paolo AU - Giantomassi, Matteo AU - Gonze, Xavier AU - Govoni, Marco AU - Gulans, Andris AU - Gygi, François AU - Herbert, John M. AU - Kokott, Sebastian AU - Kühne, Thomas AU - Liou, Kai-Hsin AU - Miyazaki, Tsuyoshi AU - Motamarri, Phani AU - Nakata, Ayako AU - Pask, John E. AU - Plessl, Christian AU - Ratcliff, Laura E. AU - Richard, Ryan M. AU - Rossi, Mariana AU - Schade, Robert AU - Scheffler, Matthias AU - Schütt, Ole AU - Suryanarayana, Phanish AU - Torrent, Marc AU - Truflandier, Lionel AU - Windus, Theresa L. AU - Xu, Qimen AU - Yu, Victor W. -Z. AU - Perez, Danny ID - 33493 T2 - arXiv:2209.12747 TI - Roadmap on Electronic Structure Codes in the Exascale Era ER - TY - CONF AU - Karp, Martin AU - Podobas, Artur AU - Kenter, Tobias AU - Jansson, Niclas AU - Plessl, Christian AU - Schlatter, Philipp AU - Markidis, Stefano ID - 46193 T2 - International Conference on High Performance Computing in Asia-Pacific Region TI - A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges ER - TY - GEN AB - The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the second-generation Car-Parrinello method. After outlining current and near-term development efforts with regards to massively parallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches on how we plan to take full advantage of future low-precision hardware architectures are introduced. Our focus here is on combining our submatrix method with the approximate computing paradigm to address the immanent exascale era. AU - Kühne, Thomas AU - Plessl, Christian AU - Schade, Robert AU - Schütt, Ole ID - 32404 T2 - arXiv:2205.14741 TI - CP2K on the road to exascale ER - TY - JOUR AB - 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. AU - Schade, Robert AU - Bauer, Carsten AU - Tamoev, Konstantin AU - Mazur, Lukas AU - Plessl, Christian AU - Kühne, Thomas ID - 33226 JF - Phys. Rev. Research TI - Parallel quantum chemistry on noisy intermediate-scale quantum computers VL - 4 ER - TY - JOUR AU - Schade, Robert AU - Kenter, Tobias AU - Elgabarty, Hossam AU - Lass, Michael AU - Schütt, Ole AU - Lazzaro, Alfio AU - Pabst, Hans AU - Mohr, Stephan AU - Hutter, Jürg AU - Kühne, Thomas AU - Plessl, Christian ID - 33684 JF - Parallel Computing KW - Artificial Intelligence KW - Computer Graphics and Computer-Aided Design KW - Computer Networks and Communications KW - Hardware and Architecture KW - Theoretical Computer Science KW - Software SN - 0167-8191 TI - Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms VL - 111 ER - TY - JOUR AU - Meyer, Marius AU - Kenter, Tobias AU - Plessl, Christian ID - 27364 JF - Journal of Parallel and Distributed Computing SN - 0743-7315 TI - In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL ER - TY - JOUR AB - 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. AU - Menzel, Johannes AU - Plessl, Christian AU - Kenter, Tobias ID - 28099 IS - 1 JF - ACM Transactions on Reconfigurable Technology and Systems SN - 1936-7406 TI - The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations VL - 15 ER - TY - CONF AU - Kenter, Tobias AU - Shambhu, Adesh AU - Faghih-Naini, Sara AU - Aizinger, Vadym ID - 46194 T2 - Proceedings of the Platform for Advanced Scientific Computing Conference TI - Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA ER - TY - CONF AU - Karp, Martin AU - Podobas, Artur AU - Jansson, Niclas AU - Kenter, Tobias AU - Plessl, Christian AU - Schlatter, Philipp AU - Markidis, Stefano ID - 46195 T2 - 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) TI - High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection ER - TY - CHAP AB - 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. AU - Alhaddad, Samer AU - Förstner, Jens AU - Groth, Stefan AU - Grünewald, Daniel AU - Grynko, Yevgen AU - Hannig, Frank AU - Kenter, Tobias AU - Pfreundt, Franz-Josef AU - Plessl, Christian AU - Schotte, Merlind AU - Steinke, Thomas AU - Teich, Jürgen AU - Weiser, Martin AU - Wende, Florian ID - 21587 KW - tet_topic_hpc SN - 0302-9743 T2 - Euro-Par 2020: Parallel Processing Workshops TI - HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids ER -