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

ABSTRACT: 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 resources needed to complete a single SCF loop for one specific material efficiently. This analysis notably contributed to achieving the Best Performance Award at the 5th APAC HPC-AI Competition. The data comprises three sets. The first set features the parallel execution traces captured via the Extrae performance profiling tool, offering a broad view of the QE's model execution behaviour and how it used computational resources. The second set records how long QE's model ran on a single node at

SUBMITTER: Marurngsith W 

PROVIDER: S-EPMC10562675 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature