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Scalable Multi-GPU Simulation of Long-Range Molecular Dynamics

Marcos Novalbos, Jaime Gonzalez, Miguel A. Otaduy, Roberto Martinez Benito, Alberto Sanchez

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Tags: Algorithms, Biomolecules, Chemistry, CUDA, Electrostatic potential, Electrostatics, FFT, Molecular dynamics, Multilevel summation, N-body simulation, nVidia, nVidia GeForce GTX 580, nVidia GeForce GTX Titan

September 15, 2014 by hgpu

Multilevel summation of electrostatic potentials using graphics processing units

David J. Hardy, John E. Stone, Klaus Schulten

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Tags: Chemistry, CUDA, Electrostatics, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce GTX 280, Physics, Tesla C870, Tesla D870

November 2, 2010 by hgpu

Accelerating molecular modeling applications with graphics processors

John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco, Klaus Schulten

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Tags: Chemistry, Computational chemistry, CUDA, Electrostatic potential, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce 8800 GTX

October 30, 2010 by hgpu

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

PTXBench: Benchmark and Adapt LLMs for GPU Kernel Optimization with Architecture-specific PTX

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

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

TensorCorePTX: PTX Tensor Core GEMM Exploration

Hand-Written PTX Tensor-Core GEMM Kernels: A Multi-Precision Study on NVIDIA L4

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

FlashPDE: A Drop-In Fused Triton Operator Library for Neural PDE Solvers

PortLBM: Portable GPU-accelerated Lattice Boltzmann Method Simulations

PortLBM: A Portable Lattice Boltzmann Tool Leveraging SYCL on AMD, NVIDIA, and Intel GPUs

Harness Engineering for LLM-Driven GPU Kernel Generation

Harness Engineering for LLM-Driven GPU Kernel Generation

CANNBot Skills

Compiler-Grounded Hierarchical Diagnosis for LLM-Based Triton Kernel Optimization

NVIDIA Object Oriented Agents

NVIDIA-labs OO Agents: Native Python Object-Oriented Agents

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

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

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

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