exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials

Weiyi Xiaa, Maxim Moraru, Ying Wai Li, Cai-Zhuang Wang

Published 2025-10-01Version 1

Exascale computing is transforming the field of materials science by enabling simulations of unprecedented scale and complexity. We present exa-AMD, an open-source, high-performance simulation code specifically designed for accelerated materials discovery on modern supercomputers. exa-AMD addresses the computational challenges inherent in large-scale materials discovery by employing task-based parallelization strategies and optimized data management tailored for high performance computers. The code features a modular design, supports both distributed and on-node parallelism, and is designed for flexibility and extensibility to accommodate a wide range of materials science applications. We detail the underlying algorithms and implementation, and provide comprehensive benchmark results demonstrating strong scaling across multiple high performance computing platforms. We provide two example applications, the design of Fe-Co-Zr and Na-B-C compounds, to illustrate the code's effectiveness in accelerating the discovery and characterization of novel materials. With only a set of elements as input, exa-AMD automates the workflow on CPU or GPU-enabled clusters, outputs the structures and energies of promising candidates, and updates the phase diagram. exa-AMD is publicly available on GitHub, with detailed documentation and reproducible test cases to support community engagement and collaborative research. This work aims to advance materials science by providing a robust, efficient, and extensible tool ready for exascale platforms.ady for exascale platforms.