high performance computing on graphics processing units: hgpu.org

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Molecular dynamics simulations with many-body potentials on multiple GPUs – the implementation, package and performance

Qing Hou, Min Li, Yulu Zhou, Jiechao Cui, Zhenguo Cui, Jun Wang

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Tags: Computational Physics, CUDA, GPU cluster, Materials Science, Molecular dynamics, nVidia, Physics, Tesla C2050

January 2, 2013 by hgpu

Molecular dynamics for long-range interacting systems on Graphic Processing Units

Tarcisio M. Rocha Filho

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Tags: Algorithms, Computational Physics, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 690, Physics, Statistical Mechanics

December 4, 2012 by hgpu

Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations

Zheyong Fan, Topi Siro, Ari Harju

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Tags: Computational Physics, Condensed matter, CUDA, Materials Science, Molecular dynamics, nVidia, Physics, Tesla M2070

November 19, 2012 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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Source codes

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

November 10, 2012 by hgpu

Computational Physics on Graphics Processing Units

Ari Harju, Topi Siro, Filippo Federici-Canova, Samuli Hakala, Teemu Rantalaiho

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Tags: Computational Physics, High Energy Physics - Lattice, Molecular dynamics, Physics, Review

October 31, 2012 by hgpu

Performance Analysis Cluster and GPU Computing Environment on Molecular Dynamic Simulation of BRV-1 and REM2 with GROMACS

Heru Suhartanto, Arry Yanuar, Ari Wibisono

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Tags: Cluster computing, Computer science, CUDA, GPU cluster, Molecular dynamics, nVidia, nVidia GeForce GTS 250, nVidia GeForce GTX 465, nVidia GeForce GTX 470, nVidia Quadro FX 4000

October 17, 2012 by hgpu

Kinetics of liquid-solid phase transition in large nickel clusters

Alexander V. Yakubovich, Gennady Sushko, Stefan Schramm, Andrey V. Solov'yov

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Tags: ATI, ATI Radeon HD 5870, Computational Physics, Mesoscale and Nanoscale Physics, Molecular dynamics, OpenCL, Phase transition, Physics, Solidification

October 15, 2012 by hgpu

Towards accelerating Smoothed Particle Hydrodynamics simulations for free-surface flows on multi-GPU clusters

Daniel Valdez-Balderas, Jose M. Dominguez, Benedict D. Rogers, Alejandro J.C. Crespo

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Tags: Algorithms, Computational Physics, Condensed matter, CUDA, Fluid dynamics, GPU cluster, Instrumentation and Methods for Astrophysics, Molecular dynamics, MPI, nVidia, nVidia GeForce GTX 480, Physics, Sorting, Tesla M2050

October 4, 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

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

High-precision molecular dynamics simulation of UO2-PuO2: Anion self-diffusion in UO2

S.I. Potashnikov, A.S. Boyarchenkov, K.A. Nekrasov, A.Ya. Kupryazhkin

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Source codes

Tags: Condensed matter, CUDA, DirectCompute, HLSL, Materials Science, Molecular dynamics, nVidia, Package

June 21, 2012 by hgpu

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

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

Optical flow algorithms for SYCL

SYCL in the edge: performance and energy evaluation for heterogeneous acceleration

OpenMP5-Offload-OpenMC-Intel-PVC

Distributed OpenMP Offloading of OpenMC on Intel GPU MAX Accelerators

See all packages

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high performance computing on graphics processing units: hgpu.org

Molecular dynamics simulations with many-body potentials on multiple GPUs – the implementation, package and performance

Molecular dynamics for long-range interacting systems on Graphic Processing Units

Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations

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

Computational Physics on Graphics Processing Units

Performance Analysis Cluster and GPU Computing Environment on Molecular Dynamic Simulation of BRV-1 and REM2 with GROMACS

Kinetics of liquid-solid phase transition in large nickel clusters

Towards accelerating Smoothed Particle Hydrodynamics simulations for free-surface flows on multi-GPU clusters

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

Scalable Molecular Dynamics Simulation Using FPGAs and Multicore Processors

GPU-Optimized Molecular Dynamics Simulations

High-precision molecular dynamics simulation of UO2-PuO2: Anion self-diffusion in UO2

Recent source codes

QArray

Celerity: High-level C++ for Accelerator Clusters

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

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

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

Optical flow algorithms for SYCL

OpenMP5-Offload-OpenMC-Intel-PVC

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