Alejandro Hernández-Cano, Alexander Hägele, Allen Hao Huang, Angelika Romanou, Antoni-Joan Solergibert, Barna Pásztor, Bettina Messmer, Dhia Garbaya, Eduard Frank Ďurech, Ido Hakimi, Juan Garcia Giraldo, Mete Ismayilzada, Negar Foroutan, Skander Moalla, Tiancheng Chen, Vinko Sabolčec, Yixuan Xu, Michael Aerni, Badr AlKhamissi, Inés Altemir Marinas, Mohammad Hossein Amani, Matin Ansaripour, Ilia Badanin, Harold Benoit, Emanuela Boros, Nicholas John Browning, Fabian Bösch, Maximilian Böther, Niklas Canova, Camille Challier, Clément Charmillot, Jonathan Coles, Jan Milan Deriu, Arnout Devos, Lukas Drescher, Daniil Dzenhaliou, Maud Ehrmann, Dongyang Fan, Simin Fan, Silin Gao, Miguel Gila, María Grandury, Diba Hashemi, Alexander Miserlis Hoyle, Jiaming Jiang, Mark Klein, Andrei Kucharavy, Anastasiia Kucherenko, Frederike Lübeck, Roman Machacek, Theofilos Ioannis Manitaras, Andreas Marfurt, Kyle Matoba, Simon Matrenok, Henrique Mendonça, Fawzi Roberto Mohamed, Syrielle Montariol, Luca Mouchel, Sven Najem-Meyer, Jingwei Ni, Gennaro Oliva, Matteo Pagliardini, Elia Palme, Andrei Panferov, Léo Paoletti, Marco Passerini, Ivan Pavlov, Auguste Poiroux, Kaustubh Ponkshe, Nathan Ranchin, Javier Rando, Mathieu Sauser, Jakhongir Saydaliev, Mukhammadali Sayfiddinov, Marian Schneider, Stefano Schuppli, Marco Scialanga, Andrei Semenov, Kumar Shridhar, Raghav Singhal, Anna Sotnikova, Alexander Sternfeld, Ayush Kumar Tarun, Paul Teiletche, Jannis Vamvas, Xiaozhe Yao, Hao Zhao, Alexander Ilic, Ana Klimovic, Andreas Krause, Caglar Gulcehre, David Rosenthal, Elliott Ash, Florian Tramèr, Joost VandeVondele, Livio Veraldi, Martin Rajman, Thomas C. Schulthess, Torsten Hoefler, Antoine Bosselut, Martin Jaggi, Imanol Schlag. Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers). 2026.

Earth system models are developed with a tight coupling to target hardware, often containing specialized code predicated on processor characteristics. This coupling stems from using imperative languages that hard-code computation schedules and layout. We present a detailed account of optimizing the Finite Volume Cubed-Sphere Dynamical Core (FV3), improving productivity and performance. By using a declarative Python-embedded stencil domain-specific language and data-centric optimization, we abstract hardware-specific details and define a semi-automated workflow for analyzing and optimizing weather and climate applications. The workflow utilizes both local and full-program optimization, as well as user-guided fine-tuning. To prune the infeasible global optimization space, we automatically utilize repeating code motifs via a novel transfer tuning approach. On the Piz Daint supercomputer, we scale to 2,400 GPUs, achieving speedups of up to 3.92× over the tuned production implementation at a fraction of the original code.

Optimizing scientific applications on today's accelerator-based high performance computing systems can be challenging, especially when multiple GPUs and CPUs with heterogeneous memories and persistent non-volatile memories are present. An example is Summit, an accelerator-based system at the Oak Ridge Leadership Computing Facility (OLCF) that is rated as the world's fastest supercomputer to-date. New strategies are thus needed to expose the parallelism in legacy applications, while being amenable to efficient mapping to the underlying architecture. In this paper we discuss our experiences and strategies to port a scientific application, DCA++, to Summit. DCA++ is a high-performance research application that solves quantum many-body problems with a cutting edge quantum cluster algorithm, the dynamical cluster approximation. Our strategies aim to synergize the strengths of the different programming models in the code. These include: a) streamlining the interactions between the CPU threads and the GPUs, b) implementing computing kernels on the GPUs and decreasing CPU-GPU memory transfers, c) allowing asynchronous GPU communications, and d) increasing compute intensity by combining linear algebraic operations. Full-scale production runs using all 4600 Summit nodes attained a peak performance of 73.5 PFLOPS with a mixed precision implementation. We observed a perfect strong and weak scaling for the quantum Monte Carlo solver in DCA++, while encountering about 2x input/output (I/O) and MPI communication overhead on the time-to-solution for the full machine run. Our hardware agnostic optimizations are designed to alleviate the communication and I/O challenges observed, while improving the compute intensity and obtaining optimal performance on a complex, hybrid architecture like Summit.

Nowadays simulations can produce petabytes of data to be stored in parallel filesystems or large-scale databases. This data is accessed over the course of decades often by thousands of analysts and scientists. However, storing these volumes of data for long periods of time is not cost effective and, in some cases, practically impossible. We propose to transparently virtualize the simulation data, relaxing the storage requirements by not storing the full output and re-simulating the missing data on demand. We develop SimFS, a file system interface that exposes a virtualized view of the simulation output to the analysis applications and manages the re-simulations. SimFS monitors the access patterns of the analysis applications in order to (1) decide the data to keep stored for faster accesses and (2) to employ prefetching strategies to reduce the access time of missing data. Virtualizing simulation data allows us to trade storage for computation: this paradigm becomes similar to traditional on-disk analysis (all data is stored) or in situ (no data is stored) according with the storage resources that are assigned to SimFS. Overall, by exploiting the growing computing power and relaxing the storage capacity requirements, SimFS offers a viable path towards exa-scale simulations.

MeteoSwiss, the Swiss national weather forecast institute, has selected densely populated accelerator servers as their primary system to compute weather forecast simulation. Servers with multiple accelerator devices that are primarily connected by a PCI-Express (PCIe) network achieve a significantly higher energy efficiency. Memory transfers between accelerators in such a system are subjected to PCIe arbitration policies. In this paper, we study the impact of PCIe topology and develop a congestion-aware performance model for PCIe communication. We present an algorithm for computing congestion factors of every communication in a congestion graph that characterizes the dynamic usage of network resources by an application. Our model applies to any PCIe tree topology. Our validation results on two different topologies of 8 GPU devices demonstrate that our model achieves an accuracy of over 97% within the PCIe network. We demonstrate the model on a weather forecast application to identify the best algorithms for its communication patterns among GPUs.

Many high-performance computing applications solving partial differential equations (PDEs) can be attributed to the class of kernels using stencils on structured grids. Due to the disparity between floating point operation throughput and main memory bandwidth these codes typically achieve only a low fraction of peak performance. Unfortunately, stencil computation optimization techniques are often hardware dependent and lead to a significant increase in code complexity. We present a domain-specific tool, STELLA, which eases the burden of the application developer by separating the architecture dependent implementation strategy from the user-code and is targeted at multi- and manycore processors. On the example of a numerical weather prediction and regional climate model (COSMO) we demonstrate the usefulness of STELLA for a real-world production code. The dynamical core based on STELLA achieves a speedup factor of 1.8x (CPU) and 5.8x (GPU) with respect to the legacy code while reducing the complexity of the user code.

We present a scalable implementation of the Linearized Augmented Plane Wave method for distributed memory systems, which relies on an efficient distributed, block-cyclic setup of the Hamiltonian and overlap matrices and allows us to turn around highly accurate 1000+ atom all-electron quantum materials simulations on clusters with a few hundred nodes. The implementation runs efficiently on standard multi-core CPU nodes, as well as hybrid CPU-GPU nodes. The key for the latter is a novel algorithm to solve the generalized eigenvalue problem for dense, complex Hermitian matrices on distributed hybrid CPU-GPU systems. Performance tests for Li-intercalated CoO2 supercells containing 1501 atoms demonstrate that high-accuracy, transferable quantum simulations can now be used in throughput materials search problems. While our application can benefit and get scalable performance through CPU-only libraries like ScaLAPACK or ELPA2, our new hybrid solver enables the efficient use of GPUs and shows that a hybrid CPU-GPU architecture scales to a desired performance using substantially fewer cluster nodes, and notably, is considerably more energy efficient than the traditional multi-core CPU only systems for such complex applications.

We study the energy used by a production-level regional climate and weather simulation code on a distributed memory system with hybrid CPU-GPU nodes. The code is optimised for both processor architectures, for which we investigate both time and energy to solution. Operational constraints for time to solution can be met with both processor types, although on different numbers of nodes. Energy to solution is a factor 3 lower with GPUs, but strong scaling can be pushed to larger node counts with CPUs to minimize time to solution. Our data shows that an affine relationship exists between energy and node hours consumed by the simulation. We use this property to devise a simple and practical methodology for optimising for energy efficiency that can be applied to other applications, which we demonstrate with the HPCG benchmark. We conclude with a discussion about the relationship to the commonly-used GF/Watt metric.

SUMMARY For software to fully exploit the computing power of emerging heterogeneous computers, not only must the required computational kernels be optimized for the specific hardware architectures but also an effective scheduling scheme is needed to utilize the available heterogeneous computational units and to hide the communication between them. As a case study, we develop a static scheduling scheme for the tridiagonalization of a symmetric dense matrix on multicore CPUs with multiple graphics processing units (GPUs) on a single compute node. We then parallelize and optimize the Basic Linear Algebra Subroutines (BLAS)‐2 symmetric matrix‐vector multiplication, and the BLAS‐3 low rank symmetric matrix updates on the GPUs. We demonstrate the good scalability of these multi‐GPU BLAS kernels and the effectiveness of our scheduling scheme on twelve Intel Xeon processors and three NVIDIA GPUs. We then integrate our hybrid CPU‐GPU kernel into computational kernels at higher‐levels of software stacks, that is, a shared‐memory dense eigensolver and a distributed‐memory sparse eigensolver. Our experimental results show that our kernels greatly improve the performance of these higher‐level kernels, not only reducing the solution time but also enabling the solution of larger‐scale problems. Because such symmetric eigenvalue problems arise in many scientific and engineering simulations, our kernels could potentially lead to new scientific discoveries. Furthermore, these dense linear algebra algorithms present algorithmic characteristics that can be found in other algorithms. Hence, they are not only important computational kernels on their own but also useful testbeds to study the performance of the emerging computers and the effects of the various optimization techniques. Copyright © 2013 John Wiley & Sons, Ltd.

We present a new quantum cluster algorithm to simulate models of high-Tc superconductors. This algorithm extends current methods with continuous lattice self-energies, thereby removing artificial long-range correlations. This cures the fermionic sign problem in the underlying quantum Monte Carlo solver for large clusters and realistic values of the Coulomb interaction in the entire temperature range of interest. We find that the new algorithm improves time-to-solution by nine orders of magnitude compared to current, state of the art quantum cluster simulations. An efficient implementation is given, which ports to multi-core as well as hybrid CPU-GPU systems. Running on 18,600 nodes on ORNL's Titan supercomputer enables us to compute a converged value of Tc/t = 0.053 ± 0.0014 for a 28 site cluster in the 2D Hubbard model with U/t = 7 at 10% hole doping. Typical simulations on Titan sustain between 9.2 and 15.4 petaflops (double precision measured over full run), depending on configuration and parameters used.

Methods based on the many-body Green's function are generally accepted as the path forward beyond Kohn-Sham based density functional theory, in order to compute from first principles electronic structure of materials with strong correlations and excited-state properties in nano- and materials science. Here we present an efficient method to compute the screened Coulomb interactionW, the crucial and computationally most demanding ingredient in the GW method, within the framework of the all-electron Linearized Augmented Plane Wave method. We use the method to compute from first principles, within the constrained random phase approximation (c-RPA), the frequency-dependent screened Hubbard U-matrix defined for a Wannier basis in which we downfold the many-body Hamiltonian for La2CuO4, the canonical parent compound of several cuprate high-temperature superconductors. These results were computed at scale on the Cray XT5 at ORNL, sustaining 1.30 petaflop. We discuss the details of the algorithm and its implementation that allowed us to reach high efficiency and short time to solution on today's petaflop supercomputers.

Calculating the thermodynamics of nanoscale systems presents challenges in the simultaneous treatment of the electronic structure, which determines the interactions between atoms, and the statistical fluctuations that become ever more important at shorter length scales. Here we present a highly scalable method that combines ab initio electronic structure techniques, we use the Locally Self-Consitent Multiple Scattering (LSMS) technique, with the Wang-Landau (WL) algorithm to compute free energies and other thermodynamic properties of nanoscale systems. The combined WL-LSMS code is targeted to the study of nanomagnetic systems that have anywhere from about one hundred to a few thousand atoms. The code scales very well on the Cray XT5 system at ORNL, sustaining 1.03 Petaflop/s in double precision on 147,464 cores.

Staggering computational and algorithmic advances in recent years now make possible systematic Quantum Monte Carlo (QMC) simulations of high temperature (high-Tc) superconductivity in a microscopic model, the two dimensional (2D) Hubbard model, with parameters relevant to the cuprate materials. Here we report the algorithmic and computational advances that enable us to study the effect of disorder and nano-scale inhomogeneities on the pair-formation and the superconducting transition temperature necessary to understand real materials. The simulation code is written with a generic and extensible approach and is tuned to perform well at scale. Significant algorithmic improvements have been made to make effective use of current supercomputing architectures. By implementing delayed Monte Carlo updates and a mixed single-/double precision mode, we are able to dramatically increase the efficiency of the code. On the Cray XT4 systems of the Oak Ridge National Laboratory (ORNL), for example, we currently run production jobs on 31 thousand processors and thereby routinely achieve a sustained performance that exceeds 200 TFlop/s. On a system with 49 thousand processors we achieved a sustained performance of 409 TFlop/s. We present a study of how random disorder in the effective Coulomb interaction strength affects the superconducting transition temperature in the Hubbard model.

High temperature superconductors could potentially revolutionize the use and transmission of electric power. This along with intriguing scientific questions have motivated an enormous research effort over the past twenty years, since the discovery of high temperature superconducting cuprates. But only recently, with the advent of massively parallel vector supercomputers and quantum cluster methods to solve the quantum many-body problem, has it become possible to simulate superconductivity in models such as the 2D Hubbard model that are thought to describe the cuprate superconductors. In this presentation, we will discuss the recent progress we have made in understanding superconductivity in the Hubbard model, as well as what seem to be the key ingredients for the development of materials specific extensions that will eventually allow predictive simulations of the superconducting transition temperature. We will also discuss the computational challenges we face with materials specific simulations of superconductivity.