Scalable Nuclear Density Functional Theory with Sky3D

TL;DR

This paper presents techniques for a scalable and efficient parallel implementation of Sky3D, enabling large-scale nuclear density functional theory simulations crucial for astrophysics research.

Contribution

The paper introduces new parallelization techniques that significantly improve the scalability and performance of Sky3D for large nuclear systems.

Findings

Achieved good scaling on a Cray XC40 supercomputer

Demonstrated high performance for large inhomogeneous nuclear systems

Enabled simulations of larger systems than previously possible

Abstract

In nuclear astrophysics, quantum simulations of large inhomogeneous dense systems as they appear in the crusts of neutron stars present big challenges. The number of particles in a simulation with periodic boundary conditions is strongly limited due to the immense computational cost of the quantum methods. In this paper, we describe techniques for an efficient and scalable parallel implementation of Sky3D, a nuclear density functional theory solver that operates on an equidistant grid. Presented techniques allow Sky3D to achieve good scaling and high performance on a large number of cores, as demonstrated through detailed performance analysis on a Cray XC40 supercomputer.