Unfolding an Atomistic World: Atomistic Simulation of Reactor Pressure Vessel Steel Across Year-and-Meter Scales

Abstract

Lifetime prediction of reactor pressure vessel (RPV) steel requires bridging atomistic degradation mechanisms with service-scale spatial and temporal regimes, from Angstroms and picoseconds to meters and decades. Existing engineering-scale models provide long-range reach but rely on fitted degradation laws, while recent atomistic kinetic Monte Carlo (AKMC) advances still fail to achieve year-and-meter-scale coverage. We present AtomWorld, an atomistic world-modeling framework for RPV steel lifetime simulation co-designed with leadership-scale supercomputing through three tightly coupled layers: (1) algorithm: AtomWorld recasts classical AKMC as an atomistic world model that learns consequence-aware state transitions over the ab initio energy landscape; (2) HPC: it co-designs this formulation with modern supercomputers, yielding a compute-dense, synchronization-light, and communication-efficient execution pipeline; and (3) application: it extends atomistic world modeling to engineering-scale simulation through a physically grounded voxel-parallel framework, offering a scalable pathway from local atomistic dynamics to engineering-scale degradation evolution. We demonstrate a paradigm shift in atomistic simulation: AtomWorld enables atomistic simulation of RPV steel across year-and-meter scales for the first time, extending direct atomistic modeling to ten-quintillion-atom systems and achieving a time-to-solution of 1.71 days for one simulated service year. These capabilities are sustained across five leadership supercomputers with 92-97% scaling efficiency and peak performance up to 1.27 EFLOP/s, corresponding to 48% of the Lineshine peak FP64 performance.