nVidia GeForce RTX 4080

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Peter Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João PGLM Rodrigues, Jaime Rodriguez-Guerra, Andrew C. Simmonett, Jason Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland

View

Download (PDF)

Source codes

Tags: AMD Radeon Pro V620, ATI, Chemical Physics, CUDA, HIP, Machine learning, Molecular dynamics, Molecular simulation, nVidia, nVidia A100, nVidia GeForce RTX 4080, OpenCL, Package, Physics

October 15, 2023 by hgpu

high performance computing on graphics processing units: hgpu.org

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Recent source codes

PTXBench: an open-source environment for kernel agents with architecture-specific CUDA/PTX

RealisticTritonBench: A Benchmark for Triton-Kernel Generation in Real-World AI Frameworks

TensorCorePTX: PTX Tensor Core GEMM Exploration

FlashPDE: Triton-fused PDE stencil kernels for physics-informed neural networks

PortLBM: Portable GPU-accelerated Lattice Boltzmann Method Simulations

Harness Engineering for LLM-Driven GPU Kernel Generation

CANNBot Skills

NVIDIA Object Oriented Agents

UniCoder: Unified Visual-to-Code Generation via Symbolic Rewards and Reference-Guided Code Optimization

CuFuzz: An API-Knowledge-Graph Coverage-Driven Fuzzing Framework for CUDA Libraries

Most viewed papers (last 30 days)