high performance computing on graphics processing units: hgpu.org

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Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA

W. Liu, B. Schmidt, G. Voss, W. Mullerwittig

Tags: Chemistry, CUDA, Molecular dynamics, nVidia

December 11, 2010 by hgpu

Simulation of Coarse-Grained Protein-Protein Interactions with Graphics Processing Units

Ian Tunbridge, Robert B. Best, James Gain, Michelle M. Kuttel

Tags: Chemistry, Molecular dynamics

December 7, 2010 by hgpu

Fast multipole methods on a cluster of GPUs for the meshless simulation of turbulence

R. Yokota, T. Narumi, R. Sakamaki, S. Kameoka, S. Obi, K. Yasuoka

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Tags: CUDA, Fast multipole method, Fluid dynamics, GPU cluster, Molecular dynamics, nVidia, nVidia GeForce 8800 GT, Physics

November 28, 2010 by hgpu

Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

Feiguo Chen, Wei Ge, Jinghai Li

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Tags: Chemistry, CUDA, GPU cluster, Molecular dynamics, MPI, nVidia, Tesla C870

November 27, 2010 by hgpu

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Ivan S. Ufimtsev, Todd J. Martinez

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Tags: Chemistry, Computational chemistry, CUDA, Molecular dynamics, Molecular modeling, nVidia, nVidia GeForce GTX 295

November 25, 2010 by hgpu

GPU-accelerated molecular modeling coming of age

John E. Stone, David J. Hardy, Ivan S. Ufimtsev, Klaus Schulten

Tags: Chemistry, Molecular dynamics, Molecular modeling

November 22, 2010 by hgpu

Enhanced molecular dynamics performance with a programmable graphics processor

D. C. Rapaport

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Tags: Chemistry, Computational chemistry, Computational Physics, CUDA, Molecular dynamics, nVidia, nVidia Quadro FX 770 M, Physics

November 13, 2010 by hgpu

Langevin dynamics simulations of biomolecules on graphics processors

A. Zhmurov, R. I. Dima, Y. Kholodov, V. Barsegov

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Tags: Biological Physics, Biomolecules, Condensed matter, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 295, Physics, Soft Condensed Matter

November 12, 2010 by hgpu

Sop-GPU: Accelerating biomolecular simulations in the centisecond timescale using graphics processors

A. Zhmurov, R. I. Dima, Y. Kholodov, V. Barsegov

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Tags: Bioinformatics, Biomolecular assemblies, Chemistry, CUDA, Dynamic force spectroscopy, Langevin dynamics, Molecular dynamics, nVidia, nVidia GeForce GTX 295

November 9, 2010 by hgpu

General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters

Christian Trott, Lars Winterfeld

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Source codes

Tags: Computational Physics, Condensed matter, CUDA, GPU cluster, Materials Science, Molecular dynamics, MPI, nVidia, nVidia GeForce GTX 280, nVidia GeForce GTX 295, Package, Performance, Physics, Tesla C1060, Tesla S1070

November 9, 2010 by hgpu

A molecular docking system using CUDA

Youngtae Roh, Jun Lee, Sungjun Park, Jee I. Kim

Tags: Bioinformatics, Biology, Biophysics, Chemistry, Molecular dynamics

November 9, 2010 by hgpu

N-Body Simulations on GPUs

Erich Elsen, V. Vishal, Mike Houston, Vijay Pande, Pat Hanrahan, Eric Darve

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Tags: ATI, ATI Radeon X1900, ATI Stream, Brook, Computational Engineering, Computer science, Molecular dynamics, N-body simulation, Stellar dynamics

November 8, 2010 by hgpu

torchPDLP: Primal-Dual Linear Programming in PyTorch. In collaboration with AMD and IPAM

Accelerating a Linear Programming Algorithm on AMD GPUs

Benchmarks for Dissecting CPU-GPU Unified Physical Memory on AMD MI300A APUs

Dissecting CPU-GPU Unified Physical Memory on AMD MI300A APUs

kvcached: Elastic KV cache for dynamic GPU sharing and efficient multi-LLM inference

Towards Efficient and Practical GPU Multitasking in the Era of LLM

Bandicoot: C++ library for GPU accelerated linear algebra

Bandicoot: A Templated C++ Library for GPU Linear Algebra

Luthier: Bridging Auto-Tuning and Vendor Libraries for Efficient Deep Learning Inference

Fused Kernel Library (FKL)

The Fused Kernel Library: A C++ API to Develop Highly-Efficient GPU Libraries

GPUHammer: Rowhammer Attacks on GPU Memories are Practical

Block: Balance Loader of LLM Serving with Context, Knowledge and Predictive Scheduling

Block: Balancing Load in LLM Serving with Context, Knowledge and Predictive Scheduling

SIGMo: Scalable Isomorphism Graph Matching on GPUs

SIGMo: High-Throughput Batched Subgraph Isomorphism on GPUs for Molecular Matching

DGEMM without FP64 Arithmetic - using FP64 Emulation and FP8 Tensor Cores with Ozaki Scheme

DGEMM without FP64 Arithmetic – using FP64 Emulation and FP8 Tensor Cores with Ozaki Scheme

See all packages

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high performance computing on graphics processing units: hgpu.org

Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA

Simulation of Coarse-Grained Protein-Protein Interactions with Graphics Processing Units

Fast multipole methods on a cluster of GPUs for the meshless simulation of turbulence

Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

GPU-accelerated molecular modeling coming of age

Enhanced molecular dynamics performance with a programmable graphics processor

Langevin dynamics simulations of biomolecules on graphics processors

Sop-GPU: Accelerating biomolecular simulations in the centisecond timescale using graphics processors

General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters

A molecular docking system using CUDA

N-Body Simulations on GPUs

Recent source codes

torchPDLP: Primal-Dual Linear Programming in PyTorch. In collaboration with AMD and IPAM

Benchmarks for Dissecting CPU-GPU Unified Physical Memory on AMD MI300A APUs

kvcached: Elastic KV cache for dynamic GPU sharing and efficient multi-LLM inference

Bandicoot: C++ library for GPU accelerated linear algebra

Luthier: Bridging Auto-Tuning and Vendor Libraries for Efficient Deep Learning Inference

Fused Kernel Library (FKL)

GPUHammer: Rowhammer Attacks on GPU Memories are Practical

Block: Balance Loader of LLM Serving with Context, Knowledge and Predictive Scheduling

SIGMo: Scalable Isomorphism Graph Matching on GPUs

DGEMM without FP64 Arithmetic - using FP64 Emulation and FP8 Tensor Cores with Ozaki Scheme

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