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The authors introduce AtomWorld, a novel atomistic world-modeling framework that bridges the gap between atomistic degradation mechanisms and service-scale regimes for reactor pressure vessel (RPV) steel lifetime prediction. AtomWorld recasts atomistic kinetic Monte Carlo (AKMC) as an atomistic world model, learning consequence-aware state transitions over the ab initio energy landscape and co-designing this formulation with modern supercomputers. This enables atomistic simulation of RPV steel across year-and-meter scales for the first time, achieving a time-to-solution of 1.71 days for one simulated service year on a ten-quintillion-atom system.
AtomWorld achieves the previously impossible: simulating the degradation of reactor pressure vessel steel at the atomistic level across year-and-meter scales.
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.
