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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
Tinker-HP : Accelerating Molecular Dynamics Simulations o...
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Duroche · 2020-11-03 · via cs.DC updates on arXiv.org

We present the extension of the Tinker-HP package (Lagardère et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields. The new high-performance module allows for an efficient use of single- and multi-GPU architectures ranging from research laboratories to modern supercomputer centers. After detailing an analysis of our general scalable strategy that relies on OpenACC and CUDA, we discuss the various capabilities of the package. Among them, the multi-precision possibilities of the code are discussed. If an efficient double precision implementation is provided to preserve the possibility of fast reference computations, we show that a lower precision arithmetic is preferred providing a similar accuracy for molecular dynamics while exhibiting superior performances. As Tinker-HP is mainly dedicated to accelerate simulations using new generation point dipole polarizable force field, we focus our study on the implementation of the AMOEBA model. Testing various NVIDIA platforms including 2080Ti, 3090, V100 and A100 cards, we provide illustrative benchmarks of the code for single- and multi-cards simulations on large biosystems encompassing up to millions of atoms. The new code strongly reduces time to solution and offers the best performances to date obtained using the AMOEBA polarizable force field. Perspectives toward the strong-scaling performance of our multi-node massive parallelization strategy, unsupervised adaptive sampling and large scale applicability of the Tinker-HP code in biophysics are discussed. The present software has been released in phase advance on GitHub in link with the High Performance Computing community COVID-19 research efforts and is free for Academics (see https://github.com/TinkerTools/tinker-hp).