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Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures

Ardita Shkurti, Mario Orsi, Enrico Macii, Elisa Ficarra, Andrea Acquaviva

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 480

March 2, 2013 by hgpu

Acceleration of the MMFF94 routines within OpenBabel using Eigen and OpenCL

Omar Valerio Minero

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Tags: Chemistry, Molecular modeling, OpenCL, Package, Thesis

February 28, 2013 by hgpu

Parallel simulation of population balance model-based particulate processes using multi-core CPUs and GPUs

Anuj V. Prakash, Anwesha Chaudhury, Rohit Ramachandran

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Tags: Chemistry, Computer science, CUDA, nVidia, nVidia GeForce GTX 280, Pharmaceuticals

February 27, 2013 by hgpu

Extending the Computational Application of Reaction-Diffusion Chemistry by Modelling Artificial Neural Networks

James Stovold

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Tags: Biology, Chemistry, CUDA, Neural networks, nVidia, nVidia GeForce 9600 M GT

February 12, 2013 by hgpu

Long Timestep Molecular Dynamics on the Graphical Processing Unit

James C. Sweet, Ronald J. Nowling, Trevor Cickovski, Christopher R. Sweet, Vijay S. Pande, Jesus A. Izaguirre

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Tags: Biology, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 580, OpenCL, Package

January 4, 2013 by hgpu

Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment

Emmanuel N. Millan, Carlos Garcia Garino, Eduardo M. Bringa

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Tags: Chemistry, CUDA, Molecular dynamics, nVidia, OpenMPI, Package, Ruby, Tesla C2050

November 10, 2012 by hgpu

Adapting Irregular Computations to Large CPU-GPU Clusters in the MADNESS Framework

Vlad Slavici, Raghu Varier, Gene Cooperman, Robert J. Harrison

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Tags: Chemistry, Computational chemistry, Computer science, CUBLAS, CUDA, GPU cluster, nVidia, Tesla M2090

November 6, 2012 by hgpu

A GPU Support for Large Scale Quantum Chemistry Applications

Selva Kumar Sengottaiyan, Fang Liu, Masha Sosonkina

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Tags: Chemistry, CUDA, nVidia, Tesla C2070, Visualization

September 1, 2012 by hgpu

Path Integral Approaches and Graphics Processing Unit Tools for Quantum Molecular Dynamics Simulations

Stephen Joel Constable

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, OpenCL, Thesis

August 30, 2012 by hgpu

Scalable Molecular Dynamics Simulation Using FPGAs and Multicore Processors

Ashfaquzzaman Khan

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Tags: Chemistry, FPGA, Molecular dynamics, nVidia, Review, Thesis

July 17, 2012 by hgpu

A hybrid Hermitian general eigenvalue solver

Raffaele Solca, Thomas C. Schulthess, Azzam Haidar, Stanimire Tomov, Ichitaro Yamazaki, Jack Dongarra

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Tags: Chemistry, Computer science, CUDA, Materials Science, Numerical Analysis, nVidia, Tesla M2090

July 10, 2012 by hgpu

Interactive Quantum Chemistry: A Divide-and-Conquer ASED-MO Method

Mael Bosson, Caroline Richard, Antoine Plet, Sergei Grudinin, Stephane Redon

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Tags: Algorithms, Chemistry, CUDA, nVidia, nVidia GeForce GTX 260

July 5, 2012 by hgpu

SimSYCL: Synchronous, single-threaded, library-only SYCL implementation for debugging and verification

SimSYCL: A SYCL Implementation Targeting Development, Debugging, Simulation and Conformance

gpu_tracker: Context manager and CLI that tracks the computational-resource-usage of a code block or shell command, particularly the GPU usage

gpu_tracker: Python package for tracking and profiling GPU utilization in both desktop and high-performance computing environments

CIFAR-10 Airbench: 94% on CIFAR-10 in 3.29 second

94% on CIFAR-10 in 3.29 Seconds on a Single GPU

LOOPer: a polyhedral compiler for expressing fast and portable data parallel algorithms

LOOPer: A Learned Automatic Code Optimizer For Polyhedral Compilers

OpenMC Monte Carlo Code

Performance Portable Monte Carlo Particle Transport on Intel, NVIDIA, and AMD GPUs

Polygeist: C/C++ frontend for MLIR

Retargeting and Respecializing GPU Workloads for Performance Portability

Parallel Gaussian process with kernel approximation in CUDA

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high performance computing on graphics processing units: hgpu.org

Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures

Acceleration of the MMFF94 routines within OpenBabel using Eigen and OpenCL

Parallel simulation of population balance model-based particulate processes using multi-core CPUs and GPUs

Extending the Computational Application of Reaction-Diffusion Chemistry by Modelling Artificial Neural Networks

Long Timestep Molecular Dynamics on the Graphical Processing Unit

Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment

Adapting Irregular Computations to Large CPU-GPU Clusters in the MADNESS Framework

A GPU Support for Large Scale Quantum Chemistry Applications

Path Integral Approaches and Graphics Processing Unit Tools for Quantum Molecular Dynamics Simulations

Scalable Molecular Dynamics Simulation Using FPGAs and Multicore Processors

A hybrid Hermitian general eigenvalue solver

Interactive Quantum Chemistry: A Divide-and-Conquer ASED-MO Method

Recent source codes

SimSYCL: Synchronous, single-threaded, library-only SYCL implementation for debugging and verification

GPU plugin for PySCF

QArray

Celerity: High-level C++ for Accelerator Clusters

gpu_tracker: Context manager and CLI that tracks the computational-resource-usage of a code block or shell command, particularly the GPU usage

CIFAR-10 Airbench: 94% on CIFAR-10 in 3.29 second

LOOPer: a polyhedral compiler for expressing fast and portable data parallel algorithms

OpenMC Monte Carlo Code

Polygeist: C/C++ frontend for MLIR

Parallel Gaussian process with kernel approximation in CUDA

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