high performance computing on graphics processing units: hgpu.org

hgpu.org » Computational chemistry

Code Optimization on GPUs

Changwan Hong

View

Tags: Chemistry, Code generation, Computational chemistry, Computer science, CUDA, Intel Xeon Phi, Matrix multiplication, nVidia, Optimization, Sparse matrix, Tesla P100, Thesis

November 3, 2019 by hgpu

Deep Learning for Computational Chemistry

Garrett B. Goh, Nathan O. Hodas, Abhinav Vishnu

View

Download (PDF)

Tags: Algorithms, Chemistry, Computational chemistry, Computer science, Deep learning, Machine learning, Neural networks, Review

January 19, 2017 by hgpu

Implementation and Performance Analysis of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor and NVIDIA GPU Accelerator

Bobo Shi

View

Download (PDF)

Tags: Algorithms, Chemistry, Computational chemistry, CUDA, Intel Xeon Phi, nVidia, OpenMP, Tesla K40, Thesis

September 5, 2016 by hgpu

The Vectorization of the Tersoff Multi-Body Potential: An Exercise in Performance Portability

Markus Hohnerbach, Ahmed E. Ismail, Paolo Bientinesi

View

Download (PDF)

Source codes

Tags: Chemistry, Computational chemistry, Computer science, CUDA, Intel Xeon Phi, Materials Science, Molecular dynamics, MPI, nVidia, Package, performance portability, Tesla K20, Tesla K40

July 13, 2016 by hgpu

Modernizing the core quantum chemistry algorithms

Andrey Asadchev

View

Download (PDF)

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

View

Download (PDF)

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

May 21, 2013 by hgpu

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

Vlad Slavici

View

Download (PDF)

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

April 3, 2013 by hgpu

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

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

View

Download (PDF)

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

November 6, 2012 by hgpu

Solving Molecular Distance Geometry Problems in OpenCL

Istvan Lorentz, Razvan Andonie, Levente Fabry-Asztalos

View

Download (PDF)

Tags: Chemistry, Computational chemistry, Molecular modeling, nVidia, nVidia GeForce GTX 560 Ti, OpenCL

June 27, 2012 by hgpu

Acceleration of computational quantum chemistry by heterogeneous computer architectures

Yuki Furukawa, Ryota Koga, Koji Yasuda

View

Download (PDF)

Tags: Algorithms, Chemistry, Computational chemistry, CUDA, Heterogeneous systems, Molecular modeling, nVidia, nVidia GeForce GTX 580

November 30, 2011 by hgpu

Large Scale Plane Wave Pseudopotential Density Functional Theory Calculations on GPU Clusters

Long Wang, Weile Jia, Xuebin Chi, Yue Wu, Weiguo Gao, Lin-Wang Wang

View

Download (PDF)

Tags: Algorithms, Computational chemistry, CUDA, GPU cluster, MPI, nVidia, Performance, Physics, Tesla C2050

November 14, 2011 by hgpu

Many-body quantum chemistry on graphics processing units

A. Eugene DePrince III, Jeff R. Hammond, Stephen K. Gray

View

Download (PDF)

Tags: Algorithms, Chemistry, Computational chemistry, CUDA, Heterogeneous systems, Matrix multiplication, Molecular modeling, nVidia, Tesla C2050

November 11, 2011 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

* * *

high performance computing on graphics processing units: hgpu.org

Code Optimization on GPUs

Deep Learning for Computational Chemistry

Implementation and Performance Analysis of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor and NVIDIA GPU Accelerator

The Vectorization of the Tersoff Multi-Body Potential: An Exercise in Performance Portability

Modernizing the core quantum chemistry algorithms

Implementing Continuous Integration Software in an Established Computational Chemistry Software Package

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

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

Solving Molecular Distance Geometry Problems in OpenCL

Acceleration of computational quantum chemistry by heterogeneous computer architectures

Large Scale Plane Wave Pseudopotential Density Functional Theory Calculations on GPU Clusters

Many-body quantum chemistry on graphics processing units

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

Most viewed papers (last 30 days)