Resolving the most fundamental questions in cosmology requires simulations that match the scale, fidelity, and physical complexity demanded by next-generation sky surveys. To achieve the realism needed for this critical scientific partnership, detailed gas dynamics must be treated self-consistently with gravity for end-to-end modeling of structure formation. Exascale computing enables simulations that span survey-scale volumes while incorporating key astrophysical processes that shape complex cosmic structures. We present results from CRK-HACC, a cosmological hydrodynamics code built for extreme scalability. Using separation-of-scale techniques, GPU-resident tree solvers, in situ analysis pipelines, and multi-tiered I/O, CRK-HACCexecuted Frontier-E: a four trillion particle full-sky simulation, over an order of magnitude larger than previous efforts. The run achieved 513.1 PFLOPs peak performance, processing 46.6 billion particles per second and writing more than 100 PB of data in just over one week of runtime. Frontier-E marks a significant advance in predictive modeling for next-generation cosmological science.

HPC is a heterogeneous world in which host and device code are interleaved throughout the application. Given the significant performance advantage of accelerators, device code execution time is becoming the new bottleneck. Tuning the accelerated parts is consequently highly desirable but often impractical due to the large overall application runtime which includes unrelated host parts.

Cosmological N-body simulations rank among the most computationally intensive efforts today. A key challenge is the analysis of structure, substructure, and the merger history for many billions of compact particle clusters, called halos. Effectively representing the merging history of halos is essential for many galaxy formation models used to generate synthetic sky catalogs, an important application of modern cosmological simulations. Generating realistic mock catalogs requires computing the halo formation history from simulations with large volumes and billions of halos over many time steps, taking hundreds of terabytes of analysis data. We present fast parallel algorithms for producing halo merger trees and tracking halo substructure from a single-level, density-based clustering algorithm. Merger trees are created from analyzing the halo-particle membership function in adjacent snapshots, and substructure is identified by tracking the "cores" of merging halos – sets of particles near the halo center. Core tracking is performed after creating merger trees and uses the relationships found during tree construction to associate substructures with hosts. The algorithms are implemented with MPI and evaluated on a Cray XK7 supercomputer using up to 16,384 processes on data from HACC, a modern cosmological simulation framework. We present results for creating merger trees from 101 analysis snapshots taken from the Q Continuum, a large volume, high mass resolution, cosmological simulation evolving half a trillion particles.

Cosmological simulations produce a multitude of data types whose large scale makes them difficult to thoroughly explore in an interactive setting. One aspect of particular interest to scientists is the evolution of groups of dark matter particles, or "halos," described by merger trees. However, in order to fully understand subtleties in the merger trees, other data types derived from the simulation must be incorporated as well. In this work, we develop a novel interactive linked-view visualization system that focuses on simultaneously exploring dark matter halos, their hierarchical evolution, corresponding particle data, and other quantitative information. We employ a parallel remote renderer and a local merger tree selection tool so that users can analyze large data sets interactively. This allows scientists to assess their simulation code, understand inconsistencies in extracted data, and intuitively understand simulation behavior on all scales. We demonstrate the effectiveness of our system through a set of case studies on large-scale cosmological data from the HACC (Hardware/Hybrid Accelerated Cosmology Code) simulation framework.

We improve the interpolation accuracy and efficiency of the Delaunay tessellation field estimator (DTFE) for surface density field reconstruction by proposing an algorithm that takes advantage of the adaptive triangular mesh for line-of-sight integration. The costly computation of an intermediate 3D grid is completely avoided by our method and only optimally chosen interpolation points are computed, thus, the overall computational cost is significantly reduced. The algorithm is implemented as a parallel shared-memory kernel for large-scale grid rendered field reconstructions in our distributed-memory framework designed for N-body gravitational lensing simulations in large volumes. We also introduce a load balancing scheme to optimize the efficiency of processing a large number of field reconstructions. Our results show our kernel outperforms existing software packages for volume weighted density field reconstruction, achieving~10x speedup, and our load balancing algorithm gains an additional~3.6x speedup at scales with~16k processes.