A massively parallel spatially resolved stochastic cluster dynamics method for simulations of irradiated materials

The spatially resolved stochastic cluster dynamics (SRSCD) method is one of the most important methods for simulating the time-evolution of spatially correlated microstructures in irradiated materials. It is a kinetic Monte Carlo-based method for stochastically evolving integer-valued populations of defects within multi finite volume elements according to reaction rates. However, the increasing spatial scale and complexity of the simulated systems have exceeded the capabilities of serial SRSCD. To extend SRSCD to simulate large-scale complex systems, we propose a massively parallel SRSCD method in this paper and implement the program named MISA-SLSCD. It contains four contributions: (1) a dynamic Defect-Reaction Tree data structure to efficiently store and update millions of defect species and reactions; (2) a double-grouping search strategy to speed up the search for defects and reactions; (3) an adaptive synchronous algorithm to balance the accuracy and efficiency of simulations; and (4) an on-demand communication strategy to eliminate communication redundancy. A series of numerical simulation results show that our method has high accuracy in simulating damage accumulation in irradiated materials and obtains a good performance of over 90% parallel efficiency on 32, 000 CPU cores with a 32 million-volume-element system.Program summaryProgram Title: MISA-SLSCDCPC Library link to program files: https://doi .org /10 .17632 /ctmn5f5bzk .1Code Ocean capsule: https://codeocean .com /capsule /8351487 Licensing provisions: BSD 3-clauseProgramming language: Fortran90Nature of problem: Behaviours of defects in irradiated materials are typically space-dependent long-term dynamical processes, and spanning multiple orders of magnitude in space (similar to nm to m) and time (similar to mu s to years). The SRSCD method is an important method for simulating the time-evolution of spatially correlated microstructures in irradiated materials. However, the increasing spatial scale and complexity of the simulated systems have exceeded the capabilities of serial and existing parallel versions. It is necessary to develop new massively parallel method and program to extend SRSCD to simulate large-scale complex systems.Solution method: To extend SRSCD to simulate large-scale complex systems, we propose a massively parallel SRSCD method in this paper and implement the program named MISA-SLSCD. It contains: (1) a dynamic Defect Reaction Tree data structure to efficiently store and update millions of defect species and reactions; (2) a double grouping search strategy to speed up the search for defects and reactions; (3) an adaptive synchronous algorithm to balance the accuracy and efficiency of simulations; and (4) an on-demand communication strategy to eliminate communication redundancy.