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Acceleration of the MMFF94 routines within OpenBabel using Eigen and OpenCL

Omar Valerio Minero

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Tags: Chemistry, Molecular modeling, OpenCL, Package, Thesis

February 28, 2013 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

Implementing density functional theory (DFT) methods on many-core GPGPU accelerators

Bishwajit Mohan Gosswami

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Tags: Chemistry, CUDA, Density-functional theory, nVidia, Tesla C2070, Thesis

June 19, 2012 by hgpu

Parallel computing system for the efficient calculation of molecular similarity based on negative electrostatic potential

Raul Ernesto Torres Carvajal

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Tags: Algorithms, Chemistry, Cluster analysis, CUDA, Electrostatic potential, Electrostatics, nVidia, nVidia GeForce GT 240, Pattern recognition, Thesis

December 29, 2011 by hgpu

Molecular Dynamics Simulation Based on Hadoop MapReduce

Chen He

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Tags: Chemistry, Cluster computing, CUDA, MapReduce, Molecular dynamics, nVidia, nVidia GeForce 9400 GT, Physics, Thesis

November 28, 2011 by hgpu

Characterization of FPGA-based High Performance Computers

Karl Savio Pimenta Pereira

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Tags: Algorithms, Benchmarking, Chemistry, Computer science, CUDA, DSP, FFT, FPGA, Molecular dynamics, nVidia, nVidia GeForce GTX 280, OpenCL, Tesla C2050, Thesis

October 18, 2011 by hgpu

Molecular Dynamics on a Grand Scale

Matthew James Mawson Breeze

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Tags: ATI, ATI Radeon X1600, Chemistry, GLSL, Molecular dynamics, nVidia, nVidia GeForce 6200, nVidia GeForce 8800 GTS, OpenGL, Thesis

December 17, 2010 by hgpu

Data-efficient LLM Fine-tuning for Code Generation

DeepSpeed is a deep learning optimization library that makes distributed training and inference easy, efficient, and effective.

DeepCompile: A Compiler-Driven Approach to Optimizing Distributed Deep Learning Training

Large Language Model Powered C-to-CUDA Code Translation: A Novel Auto-Parallelization Framework

GigaAPI: a user-space API that simplifies multi-GPU programming, bridging the gap between the capabilities of parallel GPU systems and the ability of developers to harness their full potential

GigaAPI for GPU Parallelization

Coccinelle: a C code transformation engine using SmPL for matches, refactorings, and bug fixing

Advances in Semantic Patching for HPC-oriented Refactorings with Coccinelle

DuoReduce: MLIR's benchmark

Hardware-Assisted Software Testing and Debugging for Heterogeneous Computing

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high performance computing on graphics processing units: hgpu.org

Theses

Acceleration of the MMFF94 routines within OpenBabel using Eigen and OpenCL

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

Scalable Molecular Dynamics Simulation Using FPGAs and Multicore Processors

Implementing density functional theory (DFT) methods on many-core GPGPU accelerators

Parallel computing system for the efficient calculation of molecular similarity based on negative electrostatic potential

Molecular Dynamics Simulation Based on Hadoop MapReduce

Characterization of FPGA-based High Performance Computers

Molecular Dynamics on a Grand Scale

Recent source codes

PELSI: Power-Efficient Layer-Switched Inference

Ouroboros: Virtualized Queues for dynamic memory management

MSCCL++: A GPU-driven communication stack for scalable AI applications

Benchmark compute shader of Unity against InteropUnityCUDA

Data-efficient LLM Fine-tuning for Code Generation

DeepSpeed is a deep learning optimization library that makes distributed training and inference easy, efficient, and effective.

Large Language Model Powered C-to-CUDA Code Translation: A Novel Auto-Parallelization Framework

GigaAPI: a user-space API that simplifies multi-GPU programming, bridging the gap between the capabilities of parallel GPU systems and the ability of developers to harness their full potential

Coccinelle: a C code transformation engine using SmPL for matches, refactorings, and bug fixing

DuoReduce: MLIR's benchmark

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