Related Experiment Video
Updated: Jul 13, 2025
05:39
Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
Published on: August 2, 2019
9.7K
Performance and profiling data of plane-wave calculations in quantum ESPRESSO simulation on three supercomputing
Worawan Marurngsith1, Supakiet Waiphinit1, Wiraporn Rosmode1
1Department of Computer Science, Faculty of Science and Technology, Thammasat University (Lampang Campus) 248 M.2 Hang Chat, Lampang 52190 Thailand.
Data in Brief
|October 12, 2023
Summary
This study analyzes Quantum ESPRESSO (QE) performance for Cerium Oxide simulations. It identifies optimal parameters and resources for efficient self-consistent field (SCF) calculations, aiding HPC resource estimation.
Area of Science:
- Computational Materials Science
- High-Performance Computing (HPC)
Background:
- Quantum ESPRESSO (QE) is crucial for materials simulations.
- Optimizing self-consistent field (SCF) calculations is key for computational efficiency.
Purpose of the Study:
- To profile parallel execution of multiple QE versions.
- To identify optimal parameters and resources for efficient SCF calculations.
- To provide a roadmap for HPC resource estimation and scalability analysis.
Main Methods:
- Utilized Extrae performance profiling tool for execution traces.
- Benchmarked QE performance across three HPC centers (ThaiSC, NSCC, NCI).
- Analyzed K-point parallelization parameter impact and scaled simulations across 32 nodes.
Main Results:
- Dataset reflects parallel execution profiles of five QE versions.
- Identified optimal parameters and computing resources for efficient SCF loops.
- Demonstrated scalability of QE across 1,536 CPU cores on NCI Gadi.
Conclusions:
- The dataset serves as a guide for researchers to estimate computational needs.
- Provides insights into scalability bottlenecks for materials simulations.
- Offers adaptable guidelines for various HPC systems and materials.
Related Concept Videos
01:12Fermi Level Dynamics
260
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
260
01:29Plane Electromagnetic Waves II
3.1K
Consider a plane wavefront traveling in position x-direction with a constant speed. This wavefront can be utilized to obtain the relationship between electric and magnetic fields with the help of Faraday's law.
3.1K
01:20Parallel Processing
164
The brain processes sensory information rapidly due to parallel processing, which involves sending data across multiple neural pathways at the same time. This method allows the brain to manage various sensory qualities, such as shapes, colors, movements, and locations, all concurrently. For instance, when observing a forest landscape, the brain simultaneously processes the movement of leaves, the shapes of trees, the depth between them, and the various shades of green. This enables a quick and...
164
01:30Plane Electromagnetic Waves I
3.7K
The existence of combined electric and magnetic fields that propagate through space as electromagnetic (EM) waves is the most significant prediction of Maxwell's equations. As Maxwell's equations hold in free space, the predicted electromagnetic waves do not require a medium for their propagation. An EM wave comprises an electric field, defined as the force per charge on a stationary charge, and a magnetic field, which is the force per charge on a moving charge.
The EM field is assumed...
The EM field is assumed...
3.7K
03:21The Energies of Atomic Orbitals
24.0K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
24.0K
02:43Quantum Numbers
34.8K
It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
34.8K