This project implements a Discrete Element Method (DEM) solver to simulate particle motion and interactions. The solver is parallelised using OpenMP and evaluated for performance across different ...
Abstract: DeepMD-kit enables deep learning-based molecular dynamics (MD) simulations that require efficient parallelization to leverage modern HPC architectures. In this work, we optimize DeepMD-kit ...
Abstract: OpenMP® is a highly relevant parallelization standard in high-performance computing and all major compiler vendors support it. The standard defines the OpenMP Tool Interface (OMPT) as a ...
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