Abstract
This article introduces a suite of mini-applications (mini-apps) designed to optimise computational kernels in ab initio electronic structure codes. The suite is developed from flagship applications participating in the NOMAD Center of Excellence, such as the ELPA eigensolver library and the GW implementations of the exciting, Abinit, and FHI-aims codes. The mini-apps were identified by targeting functions that significantly contribute to the total execution time in the parent applications. This strategic selection allows for concentrated optimisation efforts. The suite is designed for easy deployment on various High-Performance Computing (HPC) systems, supported by an integrated CMake build system for straightforward compilation and execution. The aim is to harness the capabilities of emerging (post)exascale systems, which necessitate concurrent hardware and software development — a concept known as co-design. The mini-app suite serves as a tool for profiling and benchmarking, providing insights that can guide both software optimisation and hardware design. Ultimately, these developments will enable more accurate and efficient simulations of novel materials, leveraging the full potential of exascale computing in material science research.
This work has been funded and developed within the framework of the NOMAD Centre of Excellence, funded by the European Union’s Horizon 2020 research and innovation program under grant agreement No. 951786. We acknowledge partial funding from the European Union's MaX CoE, under grant agreement No. 101093374, co-funded by the European HPC Joint Undertaking (JU) and participating countries, and from the Machine-learning-driven bottom-up design of atomically-layered heterostructures for green production (MLALH) project, awarded by the EIG CONCERT-Japan call with reference PCI2023-143426 funded by MCIN/AEI/10.13039/501100011033 and the European Union.
The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Amendment
Updated performance analyses: Figures 2, 3 and 4.
Improved the description of the use cases benchmarked for each of the codes.
Update of the suite to version 1.1. This new version includes recipes to compile and execute the mini-apps on several EuroHPC platforms.
Extended the description of the co-design activities currently being performed with the suite.
