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We present preliminary results of a GPU porting of all main Gadget3 modules (gravity computation, SPH density computation, SPH hydrodynamic force, and thermal conduction) using OpenACC directives. Here we assign one GPU to each MPI rank and…
We present the first direct comparison between gate-based quantum computing (GQC) and adiabatic quantum computing (AQC) paradigms for solving the AC power flow (PF) equations. The PF problem is reformulated as a combinatorial optimization…
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter…
The hardware diversity in leadership-class computing facilities, alongside the immense performance boosts from today's GPUs when computing in lower precision, incentivizes scientific HPC workflows to adopt mixed-precision algorithms and…
Accelerated computing is widely used in high-performance computing. Therefore, it is crucial to experiment and discover how to better utilize GPUGPUs latest generations on relevant applications. In this paper, we present results and share…
An increasingly large number of HPC systems rely on heterogeneous architectures combining traditional multi-core CPUs with power efficient accelerators. Designing efficient applications for these systems has been troublesome in the past as…
The two main thrusts of computational science are more accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and data driven interatomic models, e.g.…
Graph analytics techniques based on spectral methods process extremely large sparse matrices with millions or even billions of non-zero values. Behind these algorithms lies the Top-K sparse eigenproblem, the computation of the largest…
We describe the implementation of sophisticated numerical techniques for general-relativistic magnetohydrodynamics simulations in the Athena++ code framework. Improvements over many existing codes include the use of advanced Riemann solvers…
We present GRaM-X (General Relativistic accelerated Magnetohydrodynamics on AMReX), a new GPU-accelerated dynamical-spacetime general relativistic magnetohydrodynamics (GRMHD) code which extends the GRMHD capability of Einstein Toolkit to…
The architecture of Exascale computing facilities, which involves millions of heterogeneous processing units, will deeply impact on scientific applications. Future astrophysical HPC applications must be designed to make such computing…
Exascale super-computers now becoming available rely on hybrid energy-efficient architectures that involve an accelerator such as Graphics Processing Units (GPU). Leveraging the computational power of these machines often means a…
The design and implementation of a new framework for adaptive mesh refinement (AMR) calculations is described. It is intended primarily for applications in astrophysical fluid dynamics, but its flexible and modular design enables its use…
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…
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…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
Next-generation gravitational wave detectors such as Cosmic Explorer, the Einstein Telescope, and LISA, demand highly accurate and extensive gravitational wave (GW) catalogs to faithfully extract physical parameters from observed signals.…
The entropy-stable discontinuous Galerkin method for compressible Euler equations with buoyancy is implemented on graphics processing unit (GPU) hardware. We measure the performance of the solver on three-dimensional problems: the rising…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
Vico et al. (2016) suggest a fast algorithm for computing volume potentials, beneficial to fields with problems requiring the solution of the free-space Poisson's equation, such as beam and plasma physics. Currently, the standard is the…