Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers

DOI10.1016/j.cpc.2020.107745zbMath1524.82072OpenAlexW3110327624MaRDI QIDQ6041593

Gerald Mathias, Tobias Klöffel, Bernd Meyer

Publication date: 31 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2020.107745

zbMATH Keywords

ab initio molecular dynamicshybrid parallelizationbatched 3-\(d\) FFTCPMDoverlapping computation and communication

Mathematics Subject Classification ID

Molecular physics (81V55) Numerical algorithms for specific classes of architectures (65Y10) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Computational molecular dynamics in statistical mechanics (82M37)

Related Items (1)

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and Hermitian eigenproblems

Cites Work

• Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
• New advances in chemistry and materials science with CPMD and parallel computing
• Aqueous solutions: state of the art in ab initio molecular dynamics
• Unnamed Item

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