A GPU-based parallel Object kinetic Monte Carlo algorithm for the evolution of defects in irradiated materials

• We propose a parallel OkMC algorithm to simulate defect evolution in materials.
• Our algorithm was implemented on GPUs and written in CUDA.
• Several tests proved the accuracy of our algorithm.
• We achieved an important speedup over the standard BKL algorithm.
• We were able to simulate a large number of particles in a realistic box.

In this work we present a parallel Object kinetic Monte Carlo (OkMC) computational model implemented using GPUs (graphics processing units) computing to simulate the evolution of interacting random walkers in materials. Different test simulations were performed under different conditions and compared to analytical solutions and sequential OkMC codes. The simulation results obtained with our algorithm show to be in excellent agreement with sequential OkMC codes and analytical solutions. The speedups reached with the GPU programming with respect to sequential OkMC codes in the test cases used here were in the range [30–100]. This increased efficiency allows to follow the evolution of millions of interacting particles in a relatively short computational time in contrast to classical OkMC codes. We expect this parallel kMC algorithm based on GPU programming to allow for investigations on defect evolution in materials using simulation boxes of realistic dimensions and physical times close to those achieved experimentally.

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