Gerhard Wellein

Ayesha Afzal, Georg Hager, Gerhard Wellein et al.

This paper studies the utility of using data analytics and machine learning techniques for identifying, classifying, and characterizing the dynamics of large-scale parallel (MPI) programs. To this end, we run microbenchmarks and realistic proxy applications with the regular compute-communicate structure on two different supercomputing platforms and choose the per-process performance and MPI time per time step as relevant observables. Using principal component analysis, clustering techniques, correlation functions, and a new "phase space plot," we show how desynchronization patterns (or lack thereof) can be readily identified from a data set that is much smaller than a full MPI trace. Our methods also lead the way towards a more general classification of parallel program dynamics.

Christie Alappat, Jonas Thies, Georg Hager et al.

Sparse linear iterative solvers are essential for many large-scale simulations. Much of the runtime of these solvers is often spent in the implicit evaluation of matrix polynomials via a sequence of sparse matrix-vector products. A variety of approaches has been proposed to make these polynomial evaluations explicit (i.e., fix the coefficients), e.g., polynomial preconditioners or s-step Krylov methods. Furthermore, it is nowadays a popular practice to approximate triangular solves by a matrix polynomial to increase parallelism. Such algorithms allow to evaluate the polynomial using a so-called matrix power kernel (MPK), which computes the product between a power of a sparse matrix A and a dense vector x, or a related operation. Recently we have shown that using the level-based formulation of sparse matrix-vector multiplications in the Recursive Algebraic Coloring Engine (RACE) framework we can perform temporal cache blocking of MPK to increase its performance. In this work, we demonstrate the application of this cache-blocking optimization in sparse iterative solvers. By integrating the RACE library into the Trilinos framework, we demonstrate the speedups achieved in preconditioned) s-step GMRES, polynomial preconditioners, and algebraic multigrid (AMG). For MPK-dominated algorithms we achieve speedups of up to 3x on modern multi-core compute nodes. For algorithms with moderate contributions from subspace orthogonalization, the gain reduces significantly, which is often caused by the insufficient quality of the orthogonalization routines. Finally, we showcase the application of RACE-accelerated solvers in a real-world wind turbine simulation (Nalu-Wind) and highlight the new opportunities and perspectives opened up by RACE as a cache-blocking technique for MPK-enabled sparse solvers.

Dane C. Lacey, Christie L. Alappat, Florian Lange et al.

Sparse matrix-vector products (SpMVs) are a bottleneck in many scientific codes. Due to the heavy strain on the main memory interface from loading the sparse matrix and the possibly irregular memory access pattern, SpMV typically exhibits low arithmetic intensity. Repeating these products multiple times with the same matrix is required in many algorithms. This so-called matrix power kernel (MPK) provides an opportunity for data reuse since the same matrix data is loaded from main memory multiple times, an opportunity that has only recently been exploited successfully with the Recursive Algebraic Coloring Engine (RACE). Using RACE, one considers a graph based formulation of the SpMV and employs s level-based implementation of SpMV for reuse of relevant matrix data. However, the underlying data dependencies have restricted the use of this concept to shared memory parallelization and thus to single compute nodes. Enabling cache blocking for distributed-memory parallelization of MPK is challenging due to the need for explicit communication and synchronization of data in neighboring levels. In this work, we propose and implement a flexible method that interleaves the cache-blocking capabilities of RACE with an MPI communication scheme that fulfills all data dependencies among processes. Compared to a "traditional" distributed memory parallel MPK, our new Distributed Level-Blocked MPK yields substantial speed-ups on modern Intel and AMD architectures across a wide range of sparse matrices from various scientific applications. Finally, we address a modern quantum physics problem to demonstrate the applicability of our method, achieving a speed-up of up to 4x on 832 cores of an Intel Sapphire Rapids cluster.

Bole Ma, Jan Eitzinger, Harald Koestler et al.

Multimodal agents repeatedly re-examine the same video frames, UI screenshots, and rendered artifacts as their context window slides and reasoning iterates, yet every look-back re-encodes from scratch, because prefix caches serve reuse only at a fixed leading position. We show this recompute is avoidable, and identify exactly what naive KV reuse loses: the cross-chunk conditioning a chunk absorbs from its neighbours. This loss is asymmetric. The direct readout of a cached chunk is recovered exactly and for free by the standard state-merge. What remains is a diffuse, low-rank residue concentrated in deep layers, invisible to single-hop retrieval but precisely what multi-hop reasoning binds on. Blind reuse therefore leaves single-hop recall intact while halving multi-hop accuracy; this is the failure mode prior position-independent caches, designed for single-context or single-image reuse, do not address. We repair it with a small, training-free low-rank conditioning patch stored alongside each position-free chunk. Reuse reduces to one operator across MLA, GQA, and MHA: exact RoPE re-rotation to any target position, plus the patch that restores cross-chunk binding. This makes three window operations cheap: reorder (one patch serves every ordering of a cached set), sliding-window survival (surviving chunks relocate via rotation only, zero re-encode), and recall (an evicted chunk is rehydrated by its patch, never re-encoded). A rank-m patch recovers full task accuracy on cross-chunk-binding benchmarks, MM-NIAH across two attention families and two-page doc-QA, at a fraction of the KV footprint, and reconstructs re-prefill KV to within bf16 rounding in a production SGLang kernel across six backbones. The conditioning signal is strongest in redundant vision and video streams, making our solution most impactful where multimodal agents spend their recompute budget.

Sebastian Wind, Jeta Sopa, Daniel Truhn et al.

Clinical decision-making in radiology increasingly benefits from artificial intelligence (AI), particularly through large language models (LLMs). However, traditional retrieval-augmented generation (RAG) systems for radiology question answering (QA) typically rely on single-step retrieval, limiting their ability to handle complex clinical reasoning tasks. Here we propose radiology Retrieval and Reasoning (RaR), a multi-step retrieval and reasoning framework designed to improve diagnostic accuracy, factual consistency, and clinical reliability of LLMs in radiology question answering. We evaluated 25 LLMs spanning diverse architectures, parameter scales (0.5B to >670B), and training paradigms (general-purpose, reasoning-optimized, clinically fine-tuned), using 104 expert-curated radiology questions from previously established RSNA-RadioQA and ExtendedQA datasets. To assess generalizability, we additionally tested on an unseen internal dataset of 65 real-world radiology board examination questions. RaR significantly improved mean diagnostic accuracy over zero-shot prompting and conventional online RAG. The greatest gains occurred in small-scale models, while very large models (>200B parameters) demonstrated minimal changes (<2% improvement). Additionally, RaR retrieval reduced hallucinations (mean 9.4%) and retrieved clinically relevant context in 46% of cases, substantially aiding factual grounding. Even clinically fine-tuned models showed gains from RaR (e.g., MedGemma-27B), indicating that retrieval remains beneficial despite embedded domain knowledge. These results highlight the potential of RaR to enhance factuality and diagnostic accuracy in radiology QA, warranting future studies to validate their clinical utility. All datasets, code, and the full RaR framework are publicly available to support open research and clinical translation.

Dimosthenis Pasadakis, Christie Louis Alappat, Olaf Schenk et al.

Nonlinear reformulations of the spectral clustering method have gained a lot of recent attention due to their increased numerical benefits and their solid mathematical background. We present a novel direct multiway spectral clustering algorithm in the $p$-norm, for $p \in (1, 2]$. The problem of computing multiple eigenvectors of the graph $p$-Laplacian, a nonlinear generalization of the standard graph Laplacian, is recasted as an unconstrained minimization problem on a Grassmann manifold. The value of $p$ is reduced in a pseudocontinuous manner, promoting sparser solution vectors that correspond to optimal graph cuts as $p$ approaches one. Monitoring the monotonic decrease of the balanced graph cuts guarantees that we obtain the best available solution from the $p$-levels considered. We demonstrate the effectiveness and accuracy of our algorithm in various artificial test-cases. Our numerical examples and comparative results with various state-of-the-art clustering methods indicate that the proposed method obtains high quality clusters both in terms of balanced graph cut metrics and in terms of the accuracy of the labelling assignment. Furthermore, we conduct studies for the classification of facial images and handwritten characters to demonstrate the applicability in real-world datasets.

Johannes Hofmann, Jan Treibig, Georg Hager et al.

We examine the Xeon Phi, which is based on Intel's Many Integrated Cores architecture, for its suitability to run the FDK algorithm--the most commonly used algorithm to perform the 3D image reconstruction in cone-beam computed tomography. We study the challenges of efficiently parallelizing the application and means to enable sensible data sharing between threads despite the lack of a shared last level cache. Apart from parallelization, SIMD vectorization is critical for good performance on the Xeon Phi; we perform various micro-benchmarks to investigate the platform's new set of vector instructions and put a special emphasis on the newly introduced vector gather capability. We refine a previous performance model for the application and adapt it for the Xeon Phi to validate the performance of our optimized hand-written assembly implementation, as well as the performance of several different auto-vectorization approaches.