Performance and profiling data of plane-wave calculations in quantum ESPRESSO simulation on three supercomputing centres

This dataset reflects the parallel execution profiles of five Quantum ESPRESSO simulation (QE) versions in finding the total energy of the Cerium Oxide lattice using the self-consistent field (SCF) method. The data analysis used a strong scale setting to identify the optimal parameters and computing...

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Detalles Bibliográficos
Autores principales: Marurngsith, Worawan, Waiphinit, Supakiet, Rosmode, Wiraporn, Bavontaweepanya, Ruchipas, Fan, Jiaxin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10562675/
https://www.ncbi.nlm.nih.gov/pubmed/37823065
http://dx.doi.org/10.1016/j.dib.2023.109614

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10562675/
https://www.ncbi.nlm.nih.gov/pubmed/37823065
http://dx.doi.org/10.1016/j.dib.2023.109614

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