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GPU acceleration of cutoff pair potentials for molecular modeling applications

Christopher I. Rodrigues, David J. Hardy, John E. Stone, Klaus Schulten, Wen Mei

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Tags: Algorithms, Biology, Chemistry, CUDA, Medicine, Molecular dynamics, nVidia, Tesla C870

October 28, 2010 by hgpu

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware

M. J. Harvey, G. De Fabritiis

Tags: Chemistry, Computational chemistry, Molecular dynamics, nVidia

October 28, 2010 by hgpu

GPU acceleration of a production molecular docking code

Bharat Sukhwani, Martin C. Herbordt

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Tags: Bioinformatics, Biophysics, Chemistry, FPGA, Molecular dynamics, nVidia, Tesla C1060

October 27, 2010 by hgpu

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

M. J. Harvey, G. Giupponi, G. De Fabritiis

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Tags: Biological Physics, Chemistry, Computational Physics, CUDA, GPU cluster, Molecular dynamics, nVidia, nVidia GeForce GTX 280, Package, Physics, Tesla C1060

October 27, 2010 by hgpu

hpcbench: A set of benchmarking utilities for biomolecular simulation tools

Engineering Supercomputing Platforms for Biomolecular Applications

HPCTransCompile: An AI Compiler Generated Dataset for High-Performance CUDA Transpilation and LLM Preliminary Exploration

HPCTransCompile: An AI Compiler Generated Dataset for High-Performance CUDA Transpilation and LLM Preliminary Exploration

chemtrain: Training Molecular Dynamics Potentials in JAX

chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations

microSYCL: SYCL micro-benchmarks repository

Exploring SYCL as a Portability Layer for High-Performance Computing on CPUs

XaaS containers

Acceleration as a Service (XaaS) Source Containers

CASS: Cuda-Amd aSSembly

CASS: Nvidia to AMD Transpilation with Data, Models, and Benchmark

Cluser of smartphones for edge computing application using TensorFlow

Low-cost edge computing using upcycled smartphones

SYCL Container

Exploring SYCL for batched kernels with memory allocations

Efficient Graph Embedding at Scale: Optimizing CPU-GPU-SSD Integration

Efficient Graph Embedding at Scale: Optimizing CPU-GPU-SSD Integration

Can Large Language Models Predict Parallel Code Performance?

Can Large Language Models Predict Parallel Code Performance?

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