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DUAL-BLADE: Dual-Path NVMe-Direct KV-Cache Offloading for Edge LLM Inference Progressive Semantic Communication for Efficient Edge-Cloud Vision-Language Models Efficient, VRAM-Constrained xLM Inference on Clients Folding Tensor and Sequence Parallelism for Memory-Efficient Transformer Training & Inference DORA: A Scalable Asynchronous Reinforcement Learning System for Language Model Training AMMA: A Multi-Chiplet Memory-Centric Architecture for Low-Latency 1M Context Attention Serving RaMP: Runtime-Aware Megakernel Polymorphism for Mixture-of-Experts Spark Policy Toolkit: Semantic Contracts and Scalable Execution for Policy Learning in Spark Internet of Everything in the 6G Era: Paradigms, Enablers, Potentials and Future Directions PolyKV: A Shared Asymmetrically-Compressed KV Cache Pool for Multi-Agent LLM Inference A Survey on Split Learning for LLM Fine-Tuning: Models, Systems, and Privacy Optimizations ITAS: A Multi-Agent Architecture for LLM-Based Intelligent Tutoring Latency and Cost of Multi-Agent Intelligent Tutoring at Scale TACO: Efficient Communication Compression of Intermediate Tensors for Scalable Tensor-Parallel LLM Training FreeScale: Distributed Training for Sequence Recommendation Models with Minimal Scaling Cost CommFuse: Hiding Tail Latency via Communication Decomposition and Fusion for Distributed LLM Training A Taxonomy and Resolution Strategy for Client-Level Disagreements in Federated Learning Usable Agent Discovery for Decentralized AI Systems Cloud to Edge: Benchmarking LLM Inference On Hardware-Accelerated Single-Board Computers Data-Free Contribution Estimation in Federated Learning using Gradient von Neumann Entropy Shard the Gradient, Scale the Model: Serverless Federated Aggregation via Gradient Partitioning Promoting Simple Agents: Ensemble Methods for Event-Log Prediction GraphLeap: Decoupling Graph Construction and Convolution for Vision GNN Acceleration on FPGA AGNT2: Autonomous Agent Economies on Interaction-Optimized Layer 2 Infrastructure FedSIR: Spectral Client Identification and Relabeling for Federated Learning with Noisy Labels Stream-CQSA: Avoiding Out-of-Memory in Attention Computation via Flexible Workload Scheduling A Delta-Aware Orchestration Framework for Scalable Multi-Agent Edge Computing Federated Learning over Blockchain-Enabled Cloud Infrastructure Optimal Routing for Federated Learning over Dynamic Satellite Networks: Tractable or Not? Sherpa.ai Privacy-Preserving Multi-Party Entity Alignment without Intersection Disclosure for Noisy Identifiers
Making Room for AI: Multi-GPU Molecular Dynamics with Dee...
Luca Pennati, Andong Hu, Ivy Peng, Lukas Müllender, Stefano Mark · 2026-04-09 · via cs.DC updates on arXiv.org

GROMACS is a de-facto standard for classical Molecular Dynamics (MD). The rise of AI-driven interatomic potentials that pursue near-quantum accuracy at MD throughput now poses a significant challenge: embedding neural-network inference into multi-GPU simulations retaining high-performance. In this work, we integrate the MLIP framework DeePMD-kit into GROMACS, enabling domain-decomposed, GPU-accelerated inference across multi-node systems. We extend the GROMACS NNPot interface with a DeePMD backend, and we introduce a domain decomposition layer decoupled from the main simulation. The inference is executed concurrently on all processes, with two MPI collectives used each step to broadcast coordinates and to aggregate and redistribute forces. We train an in-house DPA-1 model (1.6 M parameters) on a dataset of solvated protein fragments. We validate the implementation on a small protein system, then we benchmark the GROMACS-DeePMD integration with a 15,668 atom protein on NVIDIA A100 and AMD MI250x GPUs up to 32 devices. Strong-scaling efficiency reaches 66% at 16 devices and 40% at 32; weak-scaling efficiency is 80% to 16 devices and reaches 48% (MI250x) and 40% (A100) at 32 devices. Profiling with the ROCm System profiler shows that >90% of the wall time is spent in DeePMD inference, while MPI collectives contribute <10%, primarily since they act as a global synchronization point. The principal bottlenecks are the irreducible ghost-atom cost set by the cutoff radius, confirmed by a simple throughput model, and load imbalance across ranks. These results demonstrate that production MD with near ab initio fidelity is feasible at scale in GROMACS.