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Twelve quick tips for designing AI-driven HPC workflows

High-performance computing (HPC) clusters remain the backbone of large-scale scientific computation, traditionally executing deterministic, linear pipelines optimised for predictable performance. However, the pervasive integration of artificial intelligence (AI) and foundation models into scientific research has introduced a fundamentally new computational paradigm. AI-driven workflows are characteristically iterative, data-driven, and probabilistic, introducing unique challenges regarding data gravity, heterogeneous resource management, and complex workflow orchestration. This guide provides twelve practical tips designed to help researchers design efficient, scalable, and reproducible AI-driven HPC workflows. By addressing critical system-level bottlenecks - such as containerisation for environment portability, strategic deployment of job arrays, explicit feedback loop mechanics, and I/O optimisation for small files - this article offers a framework for transitioning from rigid execution pipelines to adaptive, intelligent computational environments. While these architectural principles are broadly applicable across distributed environments, they are particularly tailored to the resource-intensive throughput demands of modern computational biology.

cs.DC

GreenPipe: Power Modeling for Containerized DNN Inference on Kubernetes Edge Nodes

Distributed DNN inference is increasingly deployed in containerized edge-cloud environments, where workloads run on-device or are exposed to remote clients over the network. Accurate online power estimation on resource-constrained ARM nodes without hardware power counters such as RAPL remains a challenge, and CPU-only models fail to capture multi-resource behavior. We present GreenPipe, an automated profiling-training-validation pipeline that builds multi-resource regression models from external power meter measurements and attributes power to containers proportionally. GreenPipe is evaluated on a Raspberry Pi 4 edge node in a K3s edge-cloud testbed, covering DNN inference with three vision models, multiple precisions, thread counts, and both local and serving scenarios. System-level MAPE is 6.3-9.4%, improving over CPU-stress and utilization-only baselines by 26.9% MAPE on average. We jointly report inference latency and energy per inference, exposing performance-energy trade-offs across workload configurations.

cs.DC

CREDIT: Cost-guided Reduction-reuse with Efficient DSMEM Inter-CTA Tiling

NVIDIA distributed shared memory (DSMEM) enables direct shared-memory access within a thread block cluster. However, cluster synchronization, remote access, and resource costs make it difficult to determine when DSMEM improves performance. To fill this gap, we propose CREDIT, a cost-guided framework that identifies DSMEM-profitable workload patterns, predicts their profitability range, and delivers consistent speedups across diverse workloads. CREDIT combines three innovations: (1) a profiling-driven characterization that identifies workload patterns likely to benefit from DSMEM; (2) a transformation that applies DSMEM to reduction-reuse workloads; (3) a cost model based on profiling data, to determine its profitability range. Evaluations on diverse workloads show CREDIT achieves 91.7% prediction accuracy on profitability. CREDIT beats torch.compile, Triton, and optimized non-DSMEM CUDA baselines on all six workloads, with geometric-mean speedups of 1.466x on RTX 5090 and 1.318x on H100. CREDIT's source code is publicly available at https://github.com/zhengxiongli08/CREDIT.

cs.DC

No Silver Bullet: Boosting GaussDB Performance on the 30TB TPC-H Workload

GaussDB is Huawei's premier database system, designed for large-scale deployments and the most demanding workloads. It is a distributed shared-nothing system, capable of handling all types of workloads. This paper outlines a series of modifications to GaussDB aimed at improving its performance on large-scale and complex analytical workloads. After these changes, its performance on the TPC-H workload exceeded the best published result by 40% at 30 TB. The key enhancements to achieve this elite performance include adopting a pipeline execution model, a faster and more scalable inter-node data shuffle, exploiting a unified bus and unified remote memory access. We also expanded the support of cost-based Bloom filter placement and implemented several Bloom filter streaming strategies, enabling their use across nodes.

cs.DB

BASP: Communication-Efficient Batch-Aware Sequence Parallelism for LLM Training

Long-context reasoning for large language models (LLMs) is becoming increasingly important, but training over long sequences remains challenging due to massive memory and communication requirements. Sequence parallelism has emerged as an essential technique for addressing bottlenecks in long sequence LLM training. However, we observe that existing sequence parallelism methods are batch-agnostic and apply uniform sequence partitioning across all batch sizes, resulting in inefficient communication. In this paper, we introduce Batch- Aware Sequence Parallelism (BASP), a sequence parallelism approach that leverages batch structure to reduce communication overhead. BASP exploits batch structure by partitioning GPUs into disjoint sequence-parallel groups according to the micro- batch size. This design reduces the all-to-all communication group size, thereby localizing communication and improving training efficiency. Experimental results on an NVIDIA A100 cluster show that BASP improves end-to-end training time by up to 1.17 - 1.31x in Llama and Qwen models compared to standard sequence parallel baselines, while preserving identical model accuracy and memory usage.

cs.DC

Sensor Placement for Tsunami Early Warning via Large-Scale Bayesian Optimal Experimental Design

Real-time tsunami early warning relies on distributed sensor networks to infer seismic sources and seafloor motion. Optimizing these networks via Bayesian optimal experimental design (OED) is exceptionally challenging for systems governed by hyperbolic partial differential equations, which lack the spectral decay required by standard low-rank approximations. We present a scalable Bayesian OED framework for linear time-invariant systems. By reformulating the inverse problem in the data space, we transform OED into dense matrix subset selection. We propose a multi-GPU, Schur-complement-update-based, greedy algorithm that solves the OED problem using a pipelined approach that fully overlaps I/O with GPU computations. Our framework achieves near-perfect weak and strong scaling across hundreds of GPUs on Perlmutter and Frontier. Applied to the 2025 Gordon Bell Prize-winning digital twin for tsunami forecasting in the Cascadia Subduction Zone, we optimize a 175-sensor network, minimizing the uncertainty of a parameter field with over one billion degrees of freedom.

cs.DC

MineDraft: A Framework for Batch Parallel Speculative Decoding

Speculative decoding (SD) accelerates large language model inference by using a smaller draft model to propose draft tokens that are subsequently verified by a larger target model. However, the performance of standard SD is often limited by the strictly sequential execution of these drafting and verification stages. To address this, this paper proposes MineDraft, a batch parallel speculative decoding (PSD) framework designed to effectively hide drafting latency by overlapping it with verification. Our theoretical analysis shows that PSD is substantially more efficient than standard SD. MineDraft realizes the PSD through a novel batch-parallel design that maintains two batches of requests, overlapping drafting for one batch with verification for the other. Our experimental results show significant improvements of \alg{} in both throughput (up to 75%) and end-to-end latency (up to 39%) over standard SD. Furthermore, we have implemented MineDraft as a plugin for vLLM, demonstrating its practicality for production-ready inference systems.

cs.CL

Lantern: Finding Committable Transactions via Back-Propagation on DAGs

Existing concurrency control protocols either introduce nondeterminism, resulting in a serial execution-replay dependency between primary and replica nodes, or rely on impractical prior knowledge of transaction read-write sets. In this paper, we present Lantern, a deterministic concurrency control protocol tailored for high-performance transaction processing systems operating without prior knowledge. The key insight of Lantern is that all zero-out-degree transaction vertices in the local dependency graph can be safely committed in ascending order using an overwrite-permissive strategy. We further introduce a novel Back-Propagation mechanism that iteratively propagates dependency states from sink to source vertices to identify additional committable transactions. We also propose Conflict-Free Batch Selection (CFBS) for read-modify-write intensive scenarios. We integrate Lantern into the open-source blockchain platform ChainMaker. Extensive evaluations on YCSB and SmallBank benchmarks demonstrate that Lantern achieves up to a 4.2x throughput speedup over Aria and improves the throughput of ChainMaker's execution layer by at least 2.2x.

cs.DC

Failure-Resilient and Carbon-Efficient Deployment of Microservices over the Cloud-Edge Continuum

Deploying microservice-based applications (MSAs) on heterogeneous and dynamic Cloud-Edge infrastructures requires balancing conflicting objectives, such as failure resilience, performance, and environmental sustainability. In this article, we introduce the FREEDA toolchain, designed to automate the failure-resilient and carbon-efficient deployment of MSAs over the Cloud-Edge Continuum. The FREEDA toolchain continuously adapts deployment configurations to changing operational conditions, resource availability, and sustainability constraints, aiming to maintain the MSA quality and service continuity while reducing carbon emissions. We also introduce an experimental suite using diverse simulated and emulated scenarios to validate the effectiveness of the toolchain against real-world challenges, including resource exhaustion, node failures, and carbon intensity fluctuations. The results demonstrate FREEDA's capability to autonomously reconfigure deployments by migrating services, adjusting flavour selections, or rebalancing workloads, successfully achieving an optimal balance among resilience, efficiency, and environmental impact.

cs.DC

Mind the Gap: The Disconnect Between Synthetic and Natural Edge Weights in Parallel Single-Source Shortest Path

Scientific research works often evaluate Parallel Single-Source Shortest Path (SSSP) algorithms using synthetic, uniformly distributed edge weights. However, real-world graphs exhibit very different, often heavy-tailed, weight distributions. This creates a disconnect between how algorithms are evaluated and their real-world performance, since most SSSP implementations inherently rely on the weight distribution for parameter tuning and work efficiency. In this paper, we explore whether current benchmarking methods unintentionally bias the performance results of these algorithms. To this end, we statistically characterize the weight distributions of 17 real-world graphs from a variety of domains and contrast them with six synthetic distributions used in the literature. Through a comprehensive evaluation of seven state-of-the-art parallel SSSP algorithms, we demonstrate severe sensitivity to edge weights, and show that evaluating with synthetic uniform weights alters optimal parameter configurations and can invert the performance hierarchy. These findings challenge existing benchmarking standards and offer practical insights for rigorous SSSP algorithm design.

cs.DC

Characterizing the Scalability and Performance of Large-Scale AI Training Under Multi-Tenancy

Characterising AI workload performance on modern HPC systems requires understanding both their scalability in isolation and their behaviour under concurrent execution. However, the interplay among parallelisation strategies, network congestion, compute capability, and interconnect technologies remains poorly understood. This work investigates the performance and scalability of AI models up to 2400 GPUs. We quantify the communication overheads and their impact across different interconnects by evaluating scale-up, scale-out, and rack-scale configurations under multiple allocation schemes. Finally, we study how multiple concurrent training jobs interfere with each other by designing a realistic noise model. We design a benchmark suite of AI models to evaluate the performance of five distinct parallelisation strategies across different supercomputing clusters, including Alps, Leonardo, LUMI, JUPITER, NVL72 GB300, and DGX A100. Our work provides a systematic characterization of the scalability and execution efficiency of distributed AI training, while offering key insights into performance behavior under realistic multi-tenant scenarios.

cs.DC

sp-DBA: a general framework for adaptive transform-domain computation

Transform-domain methods simplify analysis and computation, making them central to scientific computing and signal processing. However, existing adaptive strategies often introduce new data structures or require substantial workflow redesign, limiting efficient execution on massively parallel hardware. Here we present spectral dynamic block activation (sp-DBA), an adaptive acceleration framework for transform-domain workflows. sp-DBA dynamically activates transform-domain computation blocks as a calculation evolves, concentrating computation where it is needed while retaining numerical accuracy and optimized transform operations. Across representative workflows in materials science, biology, and optical communications, the demonstrated implementations achieve speedups of up to 28.1-fold for transform-domain updates and up to 8.4-fold overall acceleration; strong- and weak-scaling tests on up to eight GPUs show that the local adaptive update remains effective within distributed FFT workflows. By introducing execution-level adaptivity into mature transform-domain workflows without rebuilding existing solvers, sp-DBA extends the scale, duration, and complexity of scientific simulations and signal-processing calculations on modern parallel systems.

cs.CE

Grid Checkpointing: an Innovative Rollback Support for Speculative Simulation

We present a new technique for application-transparent incremental checkpointing in speculative simulation, referred to as {\em Grid Checkpointing}. With our proposal, we fully separate the interception of memory update operations from memory-map management. This enables tracing memory updates that occur in the state of a simulation object via an extremely limited set of instrumentation instructions. At the methodological level, our proposal exploits an overlaid grid layout on the memory area used to host the chunks of an object state, and manages concise data for enabling incremental checkpointing with no need for knowing which chunks are really allocated/updated into the object state. Additionally, grid checkpointing fully avoids logging the addresses of the touched memory zones, as instead takes place in other existing proposals. We embedded our solution into the PARSIR (PARallel SImulation Runner) open source package and report the results of an experimental study that compares grid checkpointing with other solutions available in the literature. The results demonstrate that our approach enables incremental checkpointing via memory update tracing with nearly negligible runtime cost.

cs.DC

MeanField Surrogate Modeling for Scalable Runtime Scheduling of Concurrent Heterogeneous AI Inference on Shared GPUs

Deploying heterogeneous AI models concurrently on a shared GPU introduces resource contention that complicates runtime scheduling. While surrogate models avoid costly online benchmarking, their profiling requirements typically grow combinatorially with the number of co-running models, limiting scalability. We propose a MeanField surrogate that predicts per-model performance from local configuration and aggregate GPU state rather than explicitly modeling all joint interactions. Experiments on concurrent LLM and vision workloads across $N \in \{2,3,4,5,6\}$ show high predictive accuracy ($R^2 \approx 0.96$) with an empirical sample budget that grows approximately linearly in $N$, in contrast to the combinatorial cost of fully joint profiling. Integrated into a genetic algorithm scheduler, the surrogate scales to an $N=5$ problem with 78,732 feasible joint configurations, remaining within 0.10% of the exhaustive search with zero SLA violations across eight dynamic workload scenarios, while complete online GA decisions take 26 ms median, about $5\times$ faster than exhaustive surrogate search.

cs.DC

Bonded Recourse for Smart-Contract Settlement of Compensable Agent Side Effects

Autonomous agent runtimes execute tool actions that mutate databases, repositories, and cloud services across organizational boundaries. Authorization and local compensation cover pre-action admission and in-runtime rollback, but neither settles the residual harm left after a permitted action fails. We design Recourse, a smart-contract settlement protocol for compensable agent side effects that binds each admitted action to scope, recovery, evidence, payout, and collateral. Recourse separates ex ante eligibility from ex post objective settleability: typed receipts make objective residual claims computable under an optimistic-oracle challenge pattern, while subjective or incomplete claims route to ERC-792 arbitration or exclusion. We implement the contract suite, deploy it on Base Sepolia, build adapters against Postgres, Git, and cloud-compatible local sandboxes, and evaluate the system on a deterministic harness, sandbox traces, adversarial sweeps, and property-based fuzzing. Against authorization-only and local-compensation baselines, bonded coverage cuts uncompensated harm. The on-chain tier supplies neutral custody, public challenge, non-cooperative payout, and portable history under cross-organizational trust assumptions.

cs.CR

A Test Taxonomy and Continuous Integration Ecosystem for Dynamic Resource Management in HPC

High-performance computing (HPC) systems are increasingly exploring dynamic resource management and malleable MPI applications to better adapt to heterogeneous architectures, fluctuating workloads, and energy constraints. However, the correctness of the libraries that support these techniques is often evaluated through ad hoc experiments that can be difficult to reproduce and maintain. This article introduces methodology for testing dynamic resource management frameworks that combines a taxonomy of tests for MPI malleable libraries with an HPC-oriented continuous integration (CI) ecosystem. The taxonomy structures functional and non-functional tests at both component-integration and system levels. The CI ecosystem instantiates this taxonomy in a containerized virtual cluster enabling automated validation. The approach is instantiated and evaluated using the Dynamic Management of Resources (DMR) framework as a representative case study. Results show that the proposed methodology improves early fault detection, simplifies maintenance under evolving dependencies, and transfers to other malleability solutions that expose analogous primitives for initialization, readiness checking, and reconfiguration.

cs.DC

The Illusion of Independent Quorums: Epistemic Fault Domains and Correlated Cognitive Failures in Agentic Quorums

Multi-agent quorums are widely used to authorize high-stakes infrastructure and policy mutations, yet distinct reviewers often share upstream telemetry, documents, or tool backends. When upstream inputs fail, multiple votes collapse onto a single corrupted cause: replication does not imply epistemic redundancy. We introduce Epistemic Fault Domains (EFDs) and the Structural Epistemic Cut κ_E, which quantifies the minimum number of modeled root faults whose exposure covers an authorizing coalition relative to an explicit Epistemic Fault Basis. Under closed causal accounting, conservative exposure, and authorization alignment, κ_E lower-bounds the number of roots required for semantic compromise (κ_S). We prove that arbitrarily large quorums can retain κ_E=1, that recognizing shared ancestry never increases credited resilience, and that adding voters at a fixed threshold cannot increase the cut under compatible exposure extensions. Finally, we design the Dependency-Aware Quorum Controller (DAQC) to enforce structural cuts at runtime admission, evaluate its mechanics via analytical derivations and simulations, and provide a frozen 120-task external benchmark suite.

cs.DC

Scaling Inference Prefill with High-Radix Photonic Interconnects

With the rise of inference as today's dominant AI workload, the industry is transitioning to high-bandwidth photonic interconnects to meet the large scale-up requirements of increasingly complex Mixture-of-Experts (MoE) models. This paper quantifies the benefits of 3D-integrated photonic interconnects for inference prefill by analyzing tradeoffs between high-concurrency throughput for Large Language Model (LLM) chat and the large context windows typically required for reasoning and agentic AI. We simulate three MoE models: short context (1K--8K tokens), medium context (128K tokens), and long context (1M tokens). We evaluate this workload across existing copper-based GPU systems and one with high bandwidth integrated photonics. We show 2.1--3.2x latency improvements in the stressed high-batch regimes and 2.8--5.8x improvements over baselines in communication-limited configurations. 3D photonics enable the 1152-GPU footprint required to lower time-to-first-token, yielding 2.2--4.5x speedups across production-grade platforms when electrical systems cross their inherent scale-up-pod limits.

cs.DC