The ACM Gordon Bell Prize is awarded each year to recognize outstanding achievement in high-performance computing. The purpose of the award is to track the progress over time of parallel computing, with particular emphasis on rewarding innovation in applying high-performance computing to applications in science, engineering, and large-scale data analytics.
Nextmol’s Scientific Director, Dr. Stephan Mohr, is coauthor of one of the candidate papers to the 2021 ACM Gordon Bell Prize. The paper, entitled “Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms”, has been written by researchers from Paderborn University, ETH Zürich, HPE Switzerland GmbH, Intel Extreme Computing, University of Zurich, Barcelona Supercomputing Center and Nextmol.
The paper pushes the boundaries of electronic structure-based ab-initio molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine learning potentials. The paper achieves this breakthrough by combining innovations in linear-scaling AIMD, efficient and approximate sparse linear algebra, low and mixed-precision floating-point computation on GPUs, and a compensation scheme for the errors introduced by numerical approximations.