Imagen de Portada

Malleable Molecular Dynamics Simulations with GROMACS and DMR

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Sandås, Petter, Iserte, Sergio, Aréjula-Aísa, Íñigo, Hess, Berk, Peña, Antonio J.
Formato:	Preprint
Publicado:	2026
Materias:	Distributed, Parallel, and Cluster Computing
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

A Test Taxonomy and Continuous Integration Ecosystem for Dynamic Resource Management in HPC
por: Sandås, Petter, et al.
Publicado: (2026)

DMRlib: Easy-coding and Efficient Resource Management for Job Malleability
por: Iserte, Sergio, et al.
Publicado: (2026)

Resource Optimization with MPI Process Malleability for Dynamic Workloads in HPC Clusters
por: Iserte, Sergio, et al.
Publicado: (2025)

MPI Malleability Validation under Replayed Real-World HPC Conditions
por: Iserte, S., et al.
Publicado: (2026)

A Comparison of the Performance of the Molecular Dynamics Simulation Package GROMACS Implemented in the SYCL and CUDA Programming Models
por: Apanasevich, L., et al.
Publicado: (2024)

Towards the Democratization and Standardization of Dynamic Resources with MPI Spawning
por: Iserte, Sergio, et al.
Publicado: (2026)

A Study on the Performance of Distributed Training of Data-driven CFD Simulations
por: Iserte, Sergio, et al.
Publicado: (2026)

Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS
por: Hu, Andong, et al.
Publicado: (2026)

Dynamic Solutions for Hybrid Quantum-HPC Resource Allocation
por: Rocco, Roberto, et al.
Publicado: (2025)

Wave-Based Dispatch for Circuit Cutting in Hybrid HPC--Quantum Systems
por: García-Raigada, Ricard S., et al.
Publicado: (2026)

Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation
por: Kohnke, Bartosz, et al.
Publicado: (2024)

Leveraging Teaching on Demand: Approaching HPC to Undergrads
por: Catalán, S., et al.
Publicado: (2026)

Mean field optimal Core Allocation across Malleable jobs
por: Li, Zhouzi, et al.
Publicado: (2026)

On the Convergence of Malleability and the HPC PowerStack: Exploiting Dynamism in Over-Provisioned and Power-Constrained HPC Systems
por: Arima, Eishi, et al.
Publicado: (2024)

Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS
por: Pennati, Luca, et al.
Publicado: (2026)

GROMACS Unplugged: How Power Capping and Frequency Shapes Performance on GPUs
por: Afzal, Ayesha, et al.
Publicado: (2025)

Evaluating Malleable Job Scheduling in HPC Clusters using Real-World Workloads
por: Zojer, Patrick, et al.
Publicado: (2026)

Malleus: Straggler-Resilient Hybrid Parallel Training of Large-scale Models via Malleable Data and Model Parallelization
por: Li, Haoyang, et al.
Publicado: (2024)

Adaptation of AI-accelerated CFD Simulations to the IPU platform
por: Rosciszewski, P., et al.
Publicado: (2026)

Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications
por: Briand, Eliane, et al.
Publicado: (2024)

Redesigning GROMACS Halo Exchange: Improving Strong Scaling with GPU-initiated NVSHMEM
por: Doijade, Mahesh, et al.
Publicado: (2025)

Linearizability and State-Machine Replication: Is it a match?
por: Hauck, Franz J., et al.
Publicado: (2024)

Parallelizing Drug Discovery: HPC Pipelines for Alzheimer's Molecular Docking and Simulation
por: Alliata, Paul Ruiz, et al.
Publicado: (2025)

Optimising Virtual Resource Mapping in Multi-Level NUMA Disaggregated Systems
por: Lakew, Ewnetu Bayuh, et al.
Publicado: (2025)

Sailor: Automating Distributed Training over Dynamic, Heterogeneous, and Geo-distributed Clusters
por: Strati, Foteini, et al.
Publicado: (2025)

Strategies for Molecular Dynamics using Hybrid Systems: LAMMPS Use Case
por: Ramalho, Paulo Henrique Leme, et al.
Publicado: (2026)

ACC Saturator: Automatic Kernel Optimization for Directive-Based GPU Code
por: Matsumura, Kazuaki, et al.
Publicado: (2023)

The Fused Kernel Library: A C++ API to Develop Highly-Efficient GPU Libraries
por: Amoros, Oscar, et al.
Publicado: (2025)

APEX: An Extensible and Dynamism-Aware Simulator for Automated Parallel Execution in LLM Serving
por: Lin, Yi-Chien, et al.
Publicado: (2024)

Efficient Counting and Simulation in Content-Oblivious Rings
por: Chalopin, Jérémie, et al.
Publicado: (2026)

SchEdge: A Dynamic, Multi-agent, and Scalable Scheduling Simulator for IoT Edge
por: Hamedi, Ali, et al.
Publicado: (2025)

Maintaining a Bounded Degree Expander in Dynamic Peer-to-Peer Networks
por: Cruciani, Antonio
Publicado: (2025)

Exploring Dynamic Load Balancing Algorithms for Block-Structured Mesh-and-Particle Simulations in AMReX
por: Nanda, Amitash, et al.
Publicado: (2025)

Highly Dynamic and Fully Distributed Data Structures
por: Augustine, John, et al.
Publicado: (2024)

Towards Cloud Efficiency with Large-scale Workload Characterization
por: Parayil, Anjaly, et al.
Publicado: (2024)

Cloud abstractions for AI workloads
por: Canini, Marco, et al.
Publicado: (2025)

Black Hole Search by Scattered Agents in Dynamic Rings
por: Di Luna, Giuseppe Antonio, et al.
Publicado: (2024)

Towards Exascale Computing for Astrophysical Simulation Leveraging the Leonardo EuroHPC System
por: Shukla, Nitin, et al.
Publicado: (2025)

Junctiond: Extending FaaS Runtimes with Kernel-Bypass
por: Saurez, Enrique, et al.
Publicado: (2024)

Bridging Simulation and Silicon: A Study of RISC-V Hardware and FireSim Simulation
por: Barai, Atanu, et al.
Publicado: (2025)