SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations

The rise of exascale supercomputers has fueled competition among GPU vendors, driving lattice QCD developers to write code that supports multiple APIs. Moreover, new developments in algorithms and physics research require frequent updates to existing software. These challenges have to be balanced against constantly changing personnel. At the same time, there is a wide range of applications for HISQ fermions in QCD studies. This situation encourages the development of software featuring a HISQ action that is flexible, high-performing, open source, easy to use, and easy to adapt. In this technical paper, we explain the design strategy, provide implementation details, list available algorithms and modules, and show key performance indicators for SIMULATeQCD, a simple multi-GPU lattice code for large-scale QCD calculations, mainly developed and used by the HotQCD collaboration. The code is publicly available on GitHub. Program Title: SIMULATeQCD CPC Library link to program files: https://doi.org/10.17632/ytgycy9nc3.1 Developer's repository link: https://github.com/LatticeQCD/SIMULATeQCD Licensing provisions: MIT Programming language: C++, CUDA, HIP Nature of problem: Quantum chromodynamics (QCD) is the fundamental theory behind the strong force, one of the four fundamental forces in nature. It describes interactions, mediated by gluons, between quarks, the elementary particles that build up protons, neutrons and other hadrons. One of its unique features is asymptotic freedom: with increasing energy, the interaction strength or coupling between quarks and gluons weakens, which enables studying QCD with peturbation theory. At lower energy scales, however, the strong coupling between quarks and gluons causes perturbation theory to break down, and other tools, such as lattice QCD, need to be employed to obtain QCD predictions. Solution method: Lattice QCD is a technique to solve QCD non-perturbatively by discretizing space and time onto a four-dimensional grid. The QCD path integral is thereby rendered finite dimensional and can be evaluated numerically via Monte Carlo methods. In this paper, we present SIMULATeQCD, a C++ code to perform lattice QCD calculations on multiple GPUs, supporting multiple APIs. SIMULATeQCD implements various Monte Carlo sampling methods ranging from sampling of purely gluonic configurations to fully dynamical quark simulations with the Highly Improved Staggered Quark (HISQ) discretization. Modules for measuring various physical observables on these samples are also available.