high performance computing on graphics processing units: hgpu.org

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hgpu.org » Applications » Chemistry

Chebyshev Filter Diagonalization on Modern Manycore Processors and GPGPUs

Moritz Kreutzer, Georg Hager, Dominik Ernst, Holger Fehske, Alan R. Bishop, Gerhard Wellein

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Tags: Chemistry, Computational Physics, Computer science, CUDA, Intel Xeon Phi, nVidia, OpenMP, Package, Performance, Physics, Quantum Physics, Tesla P100

March 10, 2018 by hgpu

GAMER-2: a GPU-accelerated adaptive mesh refinement code — accuracy, performance, and scalability

Hsi-Yu Schive, John A. ZuHone, Nathan J. Goldbaum, Matthew J. Turk, Massimo Gaspari, Chin-Yu Cheng

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Tags: ARM, Astrophysics, Chemistry, CUDA, Instrumentation and Methods for Astrophysics, Magnetohydrodynamics, MPI, nVidia, OpenMP, Package, Tesla K20, Tesla P100

December 24, 2017 by hgpu

Molecular dynamics recipes for genome research

Tommaso Biagini, Giovanni Chillemi, Gianluigi Mazzoccoli, Alessandro Grottesi, Caterina Fusilli, Daniele Capocefalo, Stefano Castellana, Angelo Luigi Vescovi, Tommaso Mazza

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Tags: Benchmarking, Bioinformatics, Biology, Chemistry, CUDA, Genomics, Molecular dynamics, nVidia, OpenCL, Physics, Tesla C2070

December 19, 2017 by hgpu

Dynamic Parallelism in GPU Optimized Barnes Hut Trees for Molecular Dynamics Simulations

Melisa Carranza Zuniga

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Tags: Algorithms, Biology, Biomolecules, Biophysics, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 480, Physics, Thesis

August 26, 2017 by hgpu

An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor

Vladimir Mironov, Yuri Alexeev, Kristopher Keipert, Michael D'mello, Alexander Moskovsky, Mark S. Gordon

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Tags: Algorithms, Benchmarking, Chemistry, Computer science, Intel Xeon Phi, MPI, OpenMP, Physics

August 8, 2017 by hgpu

OpenCL-Based Implementation of an FPGA Accelerator for Molecular Dynamics Simulation

Hasitha Muthumala Waidyasooriya, Masanori Hariyama, Kota Kasahara

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Tags: Chemistry, FPGA, Heterogeneous systems, Molecular dynamics, OpenCL

July 5, 2017 by hgpu

MEDINA: MECCA Development in Accelerators – KPP Fortran to CUDA source-to-source Preprocessor

Michail Alvanos, Theodoros Christoudias

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Tags: Chemistry, Compilers, Computer science, CUDA, Fortran, nVidia, Package, Python

May 22, 2017 by hgpu

GPU accelerated atmospheric chemical kinetics in the ECHAM/MESSy (EMAC) Earth system model

Michail Alvanos, Theodoros Christoudias

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Tags: Chemistry, Code generation, CUDA, Earth and Space Sciences, Fortran, nVidia, Package, Tesla M2070

May 2, 2017 by hgpu

A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms

William R. Saunders, James Grant, Eike H. Muller

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Tags: Algorithms, Biology, Chemistry, Code generation, Computer science, CUDA, Differential equations, DSL, Molecular dynamics, nVidia, Package, Partial differential equations, PDEs, Physics, Python, Tesla K20

April 15, 2017 by hgpu

Exploiting Multi-level Parallelism on a Many-core System for the Application of Hyperheuristics to a Molecular Docking Problem

Jose M. Cecilia, Jose-Matias, Cutillas-Lozano, Domingo Gimenez, Baldomero Imbernon

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Tags: Bioinformatics, Biology, Chemistry, Intel Xeon Phi, Metaheuristics, molecular docking

March 20, 2017 by hgpu

LAMMPS’ PPPM Long-Range Solver for the Second Generation Xeon Phi

William McDoniel, Markus Hohnerbach, Rodrigo Canales, Ahmed E. Ismail, Paolo Bientinesi

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Tags: Chemistry, Computer science, Intel Xeon Phi, Molecular dynamics, Performance

February 18, 2017 by hgpu

Deep Learning for Computational Chemistry

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

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

January 19, 2017 by hgpu

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clMF: A fine-grained and portable alternating least squares algorithm for parallel matrix factorization

NengoDL: Combining deep learning and neuromorphic modelling methods

Marian: Cost-effective High-Quality Neural Machine Translation in C++

IntelCaffe

Highly Efficient 8-bit Low Precision Inference of Convolutional Neural Networks with IntelCaffe

HXTSort: a single header library including lightning fast Parallel Radix Sort macros

One machine, one minute, three billion tetrahedra

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2018

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27-30

Hida Takayama, Japan

The Third International Workshop on GPU Computing and AI (GCA), 2018

2018

September

19-21

Nagoya University, Japan

The 5th International Conference on Power and Energy Systems Engineering (CPESE), 2018

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22-24

MediaCityUK, Salford Quays, Greater Manchester, England

The 10th International Conference on Information Management and Engineering (ICIME), 2018

2018

August

21-23

No. 1037, Luoyu Road, Hongshan District, Wuhan, China

The 4th International Conference on Control Science and Systems Engineering (ICCSSE), 2018

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October

29-31

Nanyang Executive Centre in Nanyang Technological University, Singapore

The 2018 International Conference on Cloud Computing and Internet of Things (CCIOT’18), 2018

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high performance computing on graphics processing units: hgpu.org

Applications

Chebyshev Filter Diagonalization on Modern Manycore Processors and GPGPUs

GAMER-2: a GPU-accelerated adaptive mesh refinement code — accuracy, performance, and scalability

Molecular dynamics recipes for genome research

Dynamic Parallelism in GPU Optimized Barnes Hut Trees for Molecular Dynamics Simulations

An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor

OpenCL-Based Implementation of an FPGA Accelerator for Molecular Dynamics Simulation

MEDINA: MECCA Development in Accelerators – KPP Fortran to CUDA source-to-source Preprocessor

GPU accelerated atmospheric chemical kinetics in the ECHAM/MESSy (EMAC) Earth system model

A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms

Exploiting Multi-level Parallelism on a Many-core System for the Application of Hyperheuristics to a Molecular Docking Problem

LAMMPS’ PPPM Long-Range Solver for the Second Generation Xeon Phi

Deep Learning for Computational Chemistry

Recent source codes

MemeProject

DeepMind Lab

NCRF++: open-source Neural Sequence Labeling Toolkit

indigo: High-Performance Structured Linear Operators

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

clMF: A fine-grained and portable alternating least squares algorithm for parallel matrix factorization

NengoDL: Combining deep learning and neuromorphic modelling methods

Marian: Cost-effective High-Quality Neural Machine Translation in C++

IntelCaffe

HXTSort: a single header library including lightning fast Parallel Radix Sort macros

Most viewed papers (last 30 days)

Featured events

The Third International Workshop on GPU Computing and AI (GCA), 2018

The 5th International Conference on Power and Energy Systems Engineering (CPESE), 2018

The 10th International Conference on Information Management and Engineering (ICIME), 2018

The 4th International Conference on Control Science and Systems Engineering (ICCSSE), 2018

The 2018 International Conference on Cloud Computing and Internet of Things (CCIOT’18), 2018