Improving the performance of HiRep lattice simulations software by exploiting the CPU hardware architecture details and algorithm characteristics

Rahman, Md Shidur (2024) Improving the performance of HiRep lattice simulations software by exploiting the CPU hardware architecture details and algorithm characteristics. University of Plymouth, Doctoral Thesis, 104pp.

Abstract

IN THE SCIENTIFIC exploration of Quantum Chromodynamics (QCD)—the theory governing the strong interaction among quarks and gluons—large-scale numerical simulations are performed using the framework of lattice gauge theories. Lattice Gauge Theory (LGT) simulations involve the formulation of gauge field theories on a space-time lattice.

HiRep is a simulation suite designed for running lattice simulations, leveraging high-performance computing platforms. HiRep is designed to be flexible enough to study a wide range of strongly interacting systems, particularly those pertinent to novel physics investigations at CERN’s Large Hadron Collider (LHC). However, improving the execution time of HiRep is a challenging and non-trivial task. Even marginal improvements in HiRep’s execution time can have a significant
impact on paving the way to new discoveries in the field of particle physics.

However, a detailed study, analysis, and profiling of the HiRep application revealed that the implementation of the Dirac operator is one of the most computationally intensive routines, serving as the main performance bottleneck. Consequently, this routine was optimized for CPU-based distributed-memory hardware platforms. The main performance inefficiencies include communication overhead due to extensive data exchanges between MPI processes, workload imbalances in OpenMP regions, inefficient data reuse of lattice sites, and ineffective auto-vectorization.

To this end, both algorithmic and hardware-dependent optimization strategies are employed. These strategies include efficient hybrid parallelization (using both MPI and OpenMP parallel programming frameworks), optimizing OpenMP parallelism through loop collapsing, memory access patterns optimization, and vectorization (using both AVX2 and Clang compiler’s vector intrinsics).

Based on experimental results obtained from two distinct High-Performance Computing (HPC) platforms, the proposed optimizations boost the performance of HiRep, achieving an overall speedup of up to ×1.80 compared to the baseline MPI version.

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