high performance computing on graphics processing units: hgpu.org

Styliani Loukatou, Louis Papageorgiou, Paraskevas Fakourelis, Arianna Filntisi, Eleftheria Polychronidou, Ioannis Bassis, Vasileios Megalooikonomou, Wojciech Makalowski, Dimitrios Vlachakis, Sophia Kossida

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Tags: Bioinformatics, Biology, Chemistry, CUDA, Medicine, Molecular dynamics, nVidia, OpenCL, Physics

July 4, 2014 by hgpu

Evaluating CP2K on Exascale Hardware: Intel Xeon Phi

Fiona Reid, Iain Bethune

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Tags: Chemistry, Intel Xeon Phi, Molecular dynamics, MPI, OpenMP

June 15, 2014 by hgpu

Enabling CP2K Application for Exascale Computing with Accelerators using OpenACC and OpenCL

Mariusz Uchronski, Agnieszka Kwiecien, Marcin Gebarowski

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Tags: ATI, ATI Radeon HD 6950, Chemistry, CUDA, Matrix multiplication, Molecular simulation, MPI, nVidia, OpenACC, OpenCL, Sparse matrix, Tesla M2075

May 16, 2014 by hgpu

Atmospheric Chemistry

Istvan Lagzi, Robert Meszaros, Gyorgyi Gelybo, Adam Leelossy

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Tags: Book, Chemistry, CUDA, Earth and Space Sciences, nVidia, nVidia GeForce 8800 GTS, nVidia GeForce 8800 GTX, Review

April 30, 2014 by hgpu

Parallelization of the Algorithm WHAM with NVIDIA CUDA

Nicolo' Savioli

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce 9500 GT, nVidia GeForce GT 320 M, Physics, Thesis

February 2, 2014 by hgpu

A Highly Extensible Framework for Molecule Dynamic Simulation on GPUs

Xiao Zhang, Wan Guo, Xiao Qin, Xiaonan Zhao

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Tags: Chemistry, CUDA, Molecular dynamics, nVidia, Package, Tesla C2070, Tesla M2070, Tesla S1070

December 8, 2013 by hgpu

PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

Sudhir B Kylasa, Hasan Metin Aktulga, Ananth Grama

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Tesla C2050

November 26, 2013 by hgpu

Creating a Dataset for High-Performance Computing Code Translation using LLMs: A Bridge Between OpenMP Fortran and C+

CHARM-SYCL: New Unified Programming Environment for Multiple Accelerator Types

AFOCL: Portable OpenCL Programming of FPGAs via Automated Built-in Kernel Management

pp-template: Template for Performance-Portable code development, targeting HOST-DEVICE computer architectures

An approach to performance portability through generic programming

Redco: A Lightweight Tool to Automate Distributed Training

Redco: A Lightweight Tool to Automate Distributed Training of LLMs on Any GPU/TPUs

OpenRAND: Reproducible Random Number For Parallel Computations

OpenRAND: A Performance Portable, Reproducible Random Number Generation Library for Parallel Computations

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high performance computing on graphics processing units: hgpu.org

Applications

Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs) using Polarizable Continuum Models

Nucleation Studies on Graphics Processing Units

Scalable Multi-GPU Simulation of Long-Range Molecular Dynamics

New efficient integral algorithms for quantum chemistry

Cell Charge Approximation for Accelerating Molecular Simulation on CUDA-Enabled GPU

Molecular dynamics simulations through GPU video games technologies

Evaluating CP2K on Exascale Hardware: Intel Xeon Phi

Enabling CP2K Application for Exascale Computing with Accelerators using OpenACC and OpenCL

Atmospheric Chemistry

Parallelization of the Algorithm WHAM with NVIDIA CUDA

A Highly Extensible Framework for Molecule Dynamic Simulation on GPUs

PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

Recent source codes

miniBUDE: A BUDE virtual-screening benchmark, in many programming models

gossip: Efficient Communication Primitives for Multi-GPU Systems

GT4Py: GridTools for Python

AUCMEDI: a framework for Automated Classification of Medical Images

Creating a Dataset for High-Performance Computing Code Translation using LLMs: A Bridge Between OpenMP Fortran and C+

CHARM-SYCL: New Unified Programming Environment for Multiple Accelerator Types

AFOCL: Portable OpenCL Programming of FPGAs via Automated Built-in Kernel Management

pp-template: Template for Performance-Portable code development, targeting HOST-DEVICE computer architectures

Redco: A Lightweight Tool to Automate Distributed Training

OpenRAND: Reproducible Random Number For Parallel Computations

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