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Scalable Multi-GPU Simulation of Long-Range Molecular Dynamics

Marcos Novalbos, Jaime Gonzalez, Miguel A. Otaduy, Roberto Martinez Benito, Alberto Sanchez

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Tags: Algorithms, Biomolecules, Chemistry, CUDA, Electrostatic potential, Electrostatics, FFT, Molecular dynamics, Multilevel summation, N-body simulation, nVidia, nVidia GeForce GTX 580, nVidia GeForce GTX Titan

September 15, 2014 by hgpu

Multilevel summation of electrostatic potentials using graphics processing units

David J. Hardy, John E. Stone, Klaus Schulten

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Tags: Chemistry, CUDA, Electrostatics, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce GTX 280, Physics, Tesla C870, Tesla D870

November 2, 2010 by hgpu

Accelerating molecular modeling applications with graphics processors

John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco, Klaus Schulten

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Tags: Chemistry, Computational chemistry, CUDA, Electrostatic potential, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce 8800 GTX

October 30, 2010 by hgpu

miniBUDE: A BUDE virtual-screening benchmark, in many programming models

Evaluation of FPGA-based high performance computing platforms

gossip: Efficient Communication Primitives for Multi-GPU Systems

Accelerating bioinformatics applications on CUDA-enabled multi-GPU systems

GT4Py: GridTools for Python

GT4Py: High Performance Stencils for Weather and Climate Applications using Python

AUCMEDI: a framework for Automated Classification of Medical Images

Frameworks in Medical Image Analysis with Deep Neural Networks

Creating a Dataset for High-Performance Computing Code Translation using LLMs: A Bridge Between OpenMP Fortran and C+

Creating a Dataset for High-Performance Computing Code Translation using LLMs: A Bridge Between OpenMP Fortran and C+

CHARM-SYCL: New Unified Programming Environment for Multiple Accelerator Types

CHARM-SYCL: New Unified Programming Environment for Multiple Accelerator Types

AFOCL: Portable OpenCL Programming of FPGAs via Automated Built-in Kernel Management

AFOCL: Portable OpenCL Programming of FPGAs via Automated Built-in Kernel Management

pp-template: Template for Performance-Portable code development, targeting HOST-DEVICE computer architectures

An approach to performance portability through generic programming

Redco: A Lightweight Tool to Automate Distributed Training

Redco: A Lightweight Tool to Automate Distributed Training of LLMs on Any GPU/TPUs

OpenRAND: Reproducible Random Number For Parallel Computations

OpenRAND: A Performance Portable, Reproducible Random Number Generation Library for Parallel Computations

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