The Computational Marvel: A Breakthrough in Materials Science with Switzerland’s Alps Supercomputer

On September 14, 2024, Switzerland heralded a new chapter in computational science with the official inauguration of the Alps supercomputer. This state-of-the-art facility stands among the most powerful supercomputers globally and is operated by the Swiss National Supercomputing Center (CSCS). What sets the Alps supercomputer apart is not just its incredible processing capability but also its geo-distributed infrastructure, primarily established at the data center in Lugano. Recently, a team of researchers from the Swiss National Center of Competence in Research (NCCR MARVEL) embarked on a remarkable 20-hour computational marathon to demonstrate the supercomputer’s capabilities and the effectiveness of advanced Swiss software tools designed for computational materials science.

Under the guidance of the Laboratory for Materials Simulation (LMS) led by Nicola Marzari, the research group headed by Giovanni Pizzi sought to push the limits of the Alps machine. The aim was to showcase AiiDA, an advanced open-source framework that aids scientists in automating the complex calculations involved in simulating material properties. AiiDA enables researchers to efficiently manage and conduct extensive high-throughput calculations, which involve analyzing thousands of material structures simultaneously.

AiiDA’s drive was to not only take advantage of the massive computational power offered by Alps but also to demonstrate that it could seamlessly fill the entire capacity of a near-exascale machine. It was about taking full control of the hero run, a critical time slot where a supercomputer is entirely reserved for a single project, allowing the team to deploy their research without interruption.

The run began on July 17 and extended into the next day, covering approximately 20 hours of relentless computation. Spearheaded by Marnik Bercx, Michail Minotakis, and Timo Reents from Pizzi’s group, the undertaking was ambitious—they aimed to execute nearly 100,000 individual calculations using the popular Quantum ESPRESSO code enhanced by the Sirius software library. This library was specifically developed within NCCR MARVEL to optimize GPU usage, offering enormous computational efficiency through innovative algorithms.

As the clock struck noon on the designated day, the team began uploading input files to the Alps supercomputer. The machine, which boasts 2,033 NVIDIA Grace Hopper nodes encompassing over 8,000 GPUs, efficiently scheduled the tasks among its vast computational resources. The AiiDA framework played a crucial role throughout this process, autonomously monitoring computations, storing results, and queuing new submissions, even allowing the researchers to take brief rest periods without losing momentum.

The results of the run were nothing short of astounding. The high-achieving AiiDA system maintained a staggering 99.96% utilization rate of the Alps supercomputer’s computational abilities for the duration of the hero run. Such performance is unprecedented in previous supercomputing projects and underscores the effectiveness of both the supercomputer infrastructure and the innovative tools designed for materials exploration.

Over the 16 hours of concentrated computation, the team completed calculations covering the electronic properties and geometric configurations of approximately 20,000 crystal structures. The choice to work with medium-sized materials ensured that the computation resources were maximally leveraged, as smaller structures would not have fully utilized the supercomputer’s immense power.

The implications of this successful computational marathon extend beyond immediate results. All generated data will be publicly shared as FAIR (Findable, Accessible, Interoperable, Reusable) data, contributing to the Materials Cloud, NCCR MARVEL’s online platform for data dissemination. By expanding the MC3D database of inorganic 3D crystal structures, the findings will facilitate future research and foster collaboration among scientists across the globe.

Furthermore, the successful interface between AiiDA and Alps not only highlights the remarkable potential for high-throughput materials discovery but serves as a template for further studies aimed at exploring new materials for various applications, such as advanced battery technologies.

The recent accomplishments achieved by the NCCR MARVEL team at the Alps supercomputer exemplify the profound synergy between technological advancement and scientific innovation. This exceptional computational run signifies that Switzerland, through its dedication to excellence in supercomputing and materials science, continues to play a pivotal role in advancing our understanding of materials and their potential applications. By harnessing the cutting-edge capabilities of the Alps supercomputer alongside robust frameworks like AiiDA, researchers are well-equipped to tackle the challenges of the future, potentially unveiling groundbreaking materials that will shape industries and improve lives.