High-Performance Resilient Multi-GPU Hybrid Particle-in-Cell Monte Carlo Simulations at Scale

Abstract: The increasing demand for high-performance computing in plasma physics has driven scalable and resilient simulation methods capable of efficiently exploiting modern multi-GPU architectures. This work extends a portable hybrid MPI+OpenMP implementation of BIT1, focusing on high-performance resilience for accelerated Particle-in-Cell (PIC) Monte Carlo (MC) simulations under both uniform and non-uniform load conditions. Scalable particle load balancing and robust checkpoint/restart mechanisms across Nvidia and AMD accelerators are integrated with standardized I/O using openPMD and ADIOS2. This leverages BP4 for high-performance file-based checkpointing and SST for in-memory data streaming, enabling efficient data movement, resilient large-scale execution, seamless continuation from existing checkpoints, and effective handling of computational and I/O workloads. Advanced HPC profiling and tracing tools, including Nvidia Nsight Systems and AMD ROC-Profiler with Perfetto, provide detailed insights into computation, communication, and system-level behavior for optimization. Performance results on Frontier (OLCF-5), MN5, and LUMI-G demonstrate strong and weak scaling up to 800 GPUs, validating the framework for large-scale PIC MC simulations, while in-situ analysis and visualization using scalable I/O further enhance scientific insight without interrupting multi-GPU execution on current and future exascale systems.