cs.LGMay 8, 2026

HPC-LLM: Practical Domain Adaptation and Retrieval-Augmented Generation for HPC Support

Authors: Nourin Shahin, Izzat Alsmadi

Organizations: Texas A&M University San Antonio

Abstract

Modern scientific research increasingly depends on High-Performance Computing (HPC) infrastructures, yet many researchers face significant operational barriers when interacting with cluster environments, job schedulers, GPU resources, and parallel computing frameworks. General-purpose large language models (LLMs) provide useful coding assistance but often lack the domain-specific operational knowledge required for reliable HPC support. This paper presents HPC-LLM, a retrieval augmented and domain-adapted assistant designed to support common HPC workflows including Slurm scheduling, MPI execution, GPU utilization, filesystem management, and cluster troubleshooting. The proposed framework integrates automated documentation ingestion, dense retrieval, lightweight domain adaptation using QLoRA, and local inference within a modular orchestration pipeline. To support domain adaptation, we construct an HPC-oriented corpus from publicly available university HPC documentation, curated operational examples, and synthetic instruction-answer pairs generated from retrieved HPC content. The resulting dataset contains approximately 9,000 to 24,000 HPC-focused training examples spanning job scheduling, GPU computing, distributed training, storage systems, and cluster administration topics. We fine-tune Llama 3.1 8B using QLoRA and evaluate the resulting model against several open weight baselines under retrieval-augmented settings on JetStream2 infrastructure. Experimental results indicate that the adapted 8B model achieves performance comparable to substantially larger general-purpose models while operating under significantly lower GPU memory requirements and inference latency. In particular, the adapted model approaches the performance of Qwen 2.5 14B while requiring substantially fewer computational resources.

Explore similar work

CardsList
Jul 30, 2026cs.LG

HARGO: Heterogeneity-Aware Reward-Guided Optimization for RL Post-Training of LLMs on HPC Tasks

Supervised fine-tuning (SFT) can equip large language models (LLMs) with domain knowledge for high-performance computing (HPC) tasks such as data race detection and benchmark question answering. However, knowledge alone does not guarantee task-appropriate behavior: the same SFT model that correctly classifies 88.65% of C/C++ data race samples produces verbose, imprecise answers to factual queries, with 65.9% of MLPerf responses exceeding 40 characters. Reinforcement learning (RL) post-training addresses this gap by optimizing for task-specific rewards rather than token-level imitation. Yet HPC tasks exhibit extreme heterogeneity, with binary classification, factual QA, and semantic generation differing by 58x in answer length, spanning three distinct reward distributions, and showing widely varying SFT accuracy. This makes uniform-weight RL methods such as GRPO suboptimal. We propose HARGO, Heterogeneity-Aware Reward-Guided Optimization, which introduces per-response importance weighting via confidence-modulated advantage: computing a discrimination signal from group-level reward contrast and a confidence signal from reference model log-probabilities, then modulating the advantage before computing per-response weights, without requiring task-type labels. Across four HPC tasks and nine methods, HARGO achieves the best performance on all three primary metrics: WinRate 54.62%, Data Race F1 91.30%, and PLP Similarity 0.8558. Ablation confirms complementary contributions from both signals. HARGO establishes the best overall alignment quality among compared methods for heterogeneous HPC tasks.
Tiangang Li, Xiangbo Tian
Reinforcement Learning Post-TrainingSupervised Fine-TuningHigh-Performance ComputingResponses
AskPDF
Jun 1, 2026cs.SE

CodegenBench: Can LLMs Write Efficient Code Across Architectures?

While large language models (LLMs) have been extensively evaluated on code generation tasks for general-purpose programming and GPU-accelerated environments (e.g., PyTorch, CUDA), their capabilities in CPU-oriented high-performance computing (HPC) across diverse architectures remain underexplored. To bridge this gap, we introduce CodegenBench, a comprehensive benchmark suite designed to evaluate the generation of efficient parallel code across three distinct hardware platforms: x86_64, Sunway, and Kunpeng. Our benchmark comprises 106 standard Basic Linear Algebra Subprograms (BLAS) routines establishing a fundamental baseline, alongside 20 specialized computational kernels adapted for each of the unique supercomputing architectures (LeetSunway and LeetKunpeng). Our extensive evaluation reveals that while state-of-the-art LLMs can generate optimized code for ubiquitous architectures like x86_64, they exhibit significant performance degradation on domain-specific architectures with limited public documentation and training data, highlighting critical limitations in cross-platform generalization. Furthermore, our analysis of factors influencing code quality such as implementation length and task complexity indicates that current LLMs are most effective for moderately difficult problems requiring concise code snippets. We open-source our dataset and automated evaluation infrastructure to facilitate future research in LLM-driven high-performance code generation. The resources are available at https://anonymous.4open.science/r/CodegenBench-EDE1/ and https://anonymous.4open.science/r/CodegenBenchDataset-2551.
Jie Li, Wenzhao Wu, Junqi Hu +5
High-Performance ComputingCode GenerationBenchmarking Large Language Models
AskPDF
Jul 20, 2026cs.CR

Trusted Credentials, Untrusted Behavior: Benchmarking LLM-Agent Security in High-Performance Computing

Large language model (LLM) agents are starting to take on routine work in high-performance computing (HPC), including monitoring Slurm jobs, diagnosing failed builds, inspecting simulation output, and coordinating scientific workflows. To do this work, an agent commonly acts under its user's credentials and inherits the user's access to files and the scheduler. This arrangement creates a failure mode that ordinary account-level controls do not capture. Adversarial instructions in a log, tool description, shared file, or peer-agent message may redirect the agent beyond the task the user assigned, even though every resulting command is authenticated and permitted for that account. We refer to this as the hijacked authorized agent problem. Existing agent-security studies explain relevant mechanisms, such as indirect prompt injection and tool misuse, but generally evaluate them in web, enterprise, or personal-assistant settings. HPC security, by contrast, has mature controls for identity and isolation but does not ordinarily represent the intent of a particular task. This paper defines the threat model in the HPC setting, identifies attack surfaces created by schedulers, shared storage, multi-project accounts, and scientific workflows, and examines where current controls fall short. It concludes with a research agenda and a plan for an empirical benchmark, TaskBound.
Jie Li
Security AnalysisUntrusted InputHigh-Performance ComputingThreat ModelsScientific WorkflowsAuthentication
AskPDF