high performance computing on graphics processing units: hgpu.org

hgpu.org » Biomolecules

Machine learning for ultrafast X-ray diffraction patterns on large-scale GPU clusters

Tomas Ekeberg, Stefan Engblom, Jing Liu

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Tags: Algorithms, Biological Physics, Biology, Biomolecules, Cluster computing, Computational Complexity, CUDA, GPU cluster, Machine learning, nVidia, nVidia GeForce GTX 680, OpenMPI

September 16, 2014 by hgpu

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

A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers

Christopher D. Cooper, Jaydeep P. Bardhan, L. A. Barba

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Tags: Biomolecules, Boltzmann equation, Computational Physics, CUDA, Electrostatics, Intel Phi, nVidia, Package, Physics, Poisson Boltzmann, Python, Tesla C2075

September 17, 2013 by hgpu

Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes

Tao Liao, Yongjie Zhang, Peter M. Kekenes-Huskey, Yuhui Cheng, Anushka Michailova, Andrew D. McCulloch, Michael Holst, J. Andrew McCammon

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Tags: Algorithms, Bioinformatics, Biology, Biomolecules, CUDA, KD-tree, Molecular surface, nVidia, nVidia GeForce GTX 680

August 9, 2013 by hgpu

GPU-Optimized Hybrid Neighbor/Cell List Algorithm for Coarse-Grained Molecular Dynamics Simulations

Andrew J. Proctor

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Tags: Algorithms, Biomolecules, Computer science, Molecular dynamics, nVidia, nVidia GeForce GTX 480, Tesla C2070, Thesis

June 16, 2013 by hgpu

Performance of a GPU-based Direct Summation Algorithm for Computation of Small Angle Scattering Profile

Konstantin Berlin, Nail A. Gumerov, Ramani Duraiswami, David Fushman

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Tags: Algorithms, Biology, Biomolecules, Fast multipole method, Macromolecule, nVidia, nVidia GeForce GT 330 M, nVidia GeForce GTX 295, OpenCL, RNA

June 12, 2013 by hgpu

Improved Performance of CaFE and IRIS Model Fitting Using CUDA

Dylan Jackson

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Tags: Biology, Biomolecules, CUDA, nVidia, nVidia GeForce GTX 680, Sensing, Thesis

May 31, 2013 by hgpu

ClusCo: clustering and comparison of protein models

Jamroz Michal, Kolinski Andrzej

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Tags: Biology, Biomolecules, Clustering, Computational Engineering, CUDA, Finance, nVidia, nVidia GeForce GTX 470, Package

February 20, 2013 by hgpu

A Simplified and Accurate Model of Power-Performance Efficiency on Emergent GPU Architectures

Shuaiwen Song, Chunyi Su, Barry Rountree, Kirk W. Cameron

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Tags: Biomolecules, Computer science, CUDA, Electrostatics, Energy-efficient computing, GPU cluster, Heterogeneous systems, Machine learning, nVidia, Tesla C2075, Tesla M2090

February 18, 2013 by hgpu

A GPU-accelerated Direct-sum Boundary Integral Poisson-Boltzmann Solver

Weihua Geng, Ferosh Jacob

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Tags: Biomolecules, CUDA, Electrostatics, Linear Algebra, Mathematics, Molecular surface, Numerical Analysis, nVidia, Poisson Boltzmann, Tesla M2070

January 25, 2013 by hgpu

GPU-Optimized Molecular Dynamics Simulations

Tyson J. Lipscomb

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Tags: Biology, Biomolecules, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 480, nVidia GeForce GTX 580, Optimization, Pseudo-random number generators, Review, RNA, Tesla C2070, Thesis

July 8, 2012 by hgpu

Multi-dimensional characterization of electrostatic surface potential computation on graphics processors

Mayank Daga, Wu-chun Feng

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Tags: Algorithms, Biology, Biomolecules, Computational Complexity, CUDA, Electrostatics, Molecular modeling, nVidia, Optimization, Tesla C1060, Tesla C2050

May 12, 2012 by hgpu

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

Profile Util library: A quick and easy way to get MPI, OpenMP and GPU runtime information

MaC: Mamba CPU performance predictor

MambaCPU: Enhanced Correlation Mining with State Space Models for CPU Performance Prediction

Mixed-precision finite element kernels

Mixed-precision finite element kernels and assembly: Rounding error analysis and hardware acceleration

SHMT: The Simultaneous and Heterogenous Multithreading project

General-Purpose Computing on Tensor Processors

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

Online Energy Optimization in GPUs: A Multi-Armed Bandit Approach

See all packages

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high performance computing on graphics processing units: hgpu.org

Machine learning for ultrafast X-ray diffraction patterns on large-scale GPU clusters

Scalable Multi-GPU Simulation of Long-Range Molecular Dynamics

A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers

Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes

GPU-Optimized Hybrid Neighbor/Cell List Algorithm for Coarse-Grained Molecular Dynamics Simulations

Performance of a GPU-based Direct Summation Algorithm for Computation of Small Angle Scattering Profile

Improved Performance of CaFE and IRIS Model Fitting Using CUDA

ClusCo: clustering and comparison of protein models

A Simplified and Accurate Model of Power-Performance Efficiency on Emergent GPU Architectures

A GPU-accelerated Direct-sum Boundary Integral Poisson-Boltzmann Solver

GPU-Optimized Molecular Dynamics Simulations

Multi-dimensional characterization of electrostatic surface potential computation on graphics processors

Recent source codes

Kokkidio: Kokkos+Eigen - write fast, readable multi-platform code

LLaMA-Inference-Bench

MATAR

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

MaC: Mamba CPU performance predictor

Mixed-precision finite element kernels

SHMT: The Simultaneous and Heterogenous Multithreading project

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

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