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

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...

Full description

Bibliographic Details
Main Authors: Worawan Marurngsith, Supakiet Waiphinit, Wiraporn Rosmode, Ruchipas Bavontaweepanya, Jiaxin Fan
Format: Article
Language:English
Published: Elsevier 2023-10-01
Series:Data in Brief
Subjects:
Performance evaluation
High performance computing
Quantum physics simulation
Profiling
Parallel and distributed computing
Catalytic reaction
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340923006996

Internet

http://www.sciencedirect.com/science/article/pii/S2352340923006996

Similar Items