Chemistry | Page 5

Applications

hgpu.org » Applications » Chemistry

Molecular Dynamics Simulation of Multi-Scale Flows on GPUs

S. Mulla, S. Ivekovic, J.M. Reese

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Tags: Biology, Chemistry, CUDA, Molecular dynamics, nVidia, OpenCL, Tesla M2075

August 12, 2013 by hgpu

Hybrid Acceleration of a Molecular Dynamics Simulation Using Short-Ranged Potentials

Julian Hornich

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, nVidia, Tesla M2090, Thesis

July 5, 2013 by hgpu

Modernizing the core quantum chemistry algorithms

Andrey Asadchev

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Tags: Algorithms, Chemistry, Computational chemistry, CUDA, nVidia, Programming techniques, Tesla C2050, Thesis

June 8, 2013 by hgpu

Implementing Continuous Integration Software in an Established Computational Chemistry Software Package

Robin M. Betz, Ross C. Walker

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Tags: Benchmarking, Chemistry, Computational chemistry, CUDA, Molecular dynamics, nVidia, Software Engineering, Tesla M2090

May 21, 2013 by hgpu

Accelerating Population Balance Model-based particulate process simulations via parallel computing

Anuj Varghese Prakash

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Tags: Biochemistry, Chemistry, Computer science, CUDA, Distributed computing, nVidia, nVidia GeForce GTX 280, Thesis

April 26, 2013 by hgpu

GPU-SD and DPD Parallelization for Gromacs tools for molecular dynamics simulations

Nicolae Goga, Siewert Marrink, Ruxandra Cioromela, Florica Moldoveanu

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Tags: Algorithms, Bioinformatics, Biology, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce 9600 GT

April 21, 2013 by hgpu

Scaling up scientific computations by using map-reduce-like control flow on NUMA architectures

Vlad Slavici

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Tags: Algorithms, Chemistry, Computational chemistry, CUDA, MapReduce, Matrix multiplication, nVidia, Tesla M2090, Thesis

April 3, 2013 by hgpu

An application of graphical numerical accelerators in simulations of ion-transport through biological membranes

A. Gorecki

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Tags: Chemistry, CUDA, Differential equations, Electrochemistry, nVidia, ODEs, Ordinary differential equations, Tesla C870

March 26, 2013 by hgpu

Parallelization with Different API on Multicore Architecture

Georg Rempfer

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Tags: Chemistry, CUDA, Liquid crystals, nVidia, nVidia GeForce GTX 680, Physics, Statistical Mechanics, Thesis

March 18, 2013 by hgpu

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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Source codes

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

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Clava: C/C++ Source-to-Source Tool based on Clang

Challenges and Opportunities in C/C++ Source-To-Source Compilation

gpuLik

Statistical Computing With Graphics Processing Units

Octo-Tiger: Astrophysics program simulating the evolution of star systems based on the fast multipole method on adaptive Octrees

Stellar Mergers with HPX-Kokkos and SYCL: Methods of using an Asynchronous Many-Task Runtime System with SYCL

BAT: A standardized benchmark suite for auto-tuners

Towards a Benchmarking Suite for Kernel Tuners

BenchDirect: A Directed Language Model for Compiler Benchmarks

A Deep Learning Model for Loop Interchange

Bridging Control-Centric and Data-Centric Optimization

Advanced evolutionary computation library built directly on top of PyTorch, created at NNAISENSE

EvoTorch: Scalable Evolutionary Computation in Python

DeepAxe: A Framework for Exploration of Approximation and Reliability Trade-offs in DNN Accelerators

RTIndeX: Exploiting Hardware-Accelerated GPU Raytracing for Database Indexing

See all packages

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high performance computing on graphics processing units: hgpu.org

Applications

Molecular Dynamics Simulation of Multi-Scale Flows on GPUs

Hybrid Acceleration of a Molecular Dynamics Simulation Using Short-Ranged Potentials

Modernizing the core quantum chemistry algorithms

Implementing Continuous Integration Software in an Established Computational Chemistry Software Package

Accelerating Population Balance Model-based particulate process simulations via parallel computing

GPU-SD and DPD Parallelization for Gromacs tools for molecular dynamics simulations

Scaling up scientific computations by using map-reduce-like control flow on NUMA architectures

An application of graphical numerical accelerators in simulations of ion-transport through biological membranes

Parallelization with Different API on Multicore Architecture

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

Recent source codes

Clava: C/C++ Source-to-Source Tool based on Clang

gpuLik

Octo-Tiger: Astrophysics program simulating the evolution of star systems based on the fast multipole method on adaptive Octrees

BAT: A standardized benchmark suite for auto-tuners

BenchDirect: A Directed Language Model for Compiler Benchmarks

A Deep Learning Model for Loop Interchange

Bridging Control-Centric and Data-Centric Optimization

Advanced evolutionary computation library built directly on top of PyTorch, created at NNAISENSE

DeepAxe: A Framework for Exploration of Approximation and Reliability Trade-offs in DNN Accelerators

RTIndeX: Exploiting Hardware-Accelerated GPU Raytracing for Database Indexing

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