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Thanks to the computational power of modern cluster machines, numerical simulations can provide, with an unprecedented level of details, new insights into fluid mechanics. However, taking full advantage of this hardware remains challenging…

Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…

We employ the Partially Saturated Cells Method (PSM) to model the interaction between the fluid flow and solid moving objects as an extension to the conventional lattice Boltzmann method. We introduce an efficient and accurate method for…

We present a solution of sparse alternating current optimal power flow (ACOPF) analysis on graphical processing unit (GPU). In particular, we discuss the performance bottlenecks and detail our efforts to accelerate the linear solver, a core…

Probabilistic Circuits (PCs) are a general framework for tractable deep generative models, which support exact and efficient probabilistic inference on their learned distributions. Recent modeling and training advancements have enabled…

This project aims to advance differentiable fluid dynamics for hypersonic coupled flow over porous media, demonstrating the potential of automatic differentiation (AD)-based optimization for end-to-end solutions. Leveraging AD efficiently…

Continent-scale datasets challenge hydrological algorithms for processing digital elevation models. Flow accumulation is an important input for many such algorithms; here, I parallelize its calculation. The new algorithm works on one or…

GPU computing is expected to play an integral part in all modern Exascale supercomputers. It is also expected that higher order Godunov schemes will make up about a significant fraction of the application mix on such supercomputers. It is,…

To analyze large sets of grid states, e.g. when evaluating the impact from the uncertainties of the renewable generation with probabilistic Monte Carlo simulation or in stationary time series simulation, large number of power flow…

This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt-Brc, introduce significant enhancements, including improved…

We present GPU-SLS, a GPU-parallelized framework for safe, robust nonlinear model predictive control (MPC) that scales to high-dimensional uncertain robotic systems and long planning horizons. Our method jointly optimizes an…

A multigrid scheme is proposed for the pressure equation of the incompressible unsteady fluid flow equations, allowing efficient implementation on clusters of modern CPUs, many integrated core devices (MICs), and graphics processing units…

Tensor network algorithms can efficiently simulate complex quantum many-body systems by utilizing knowledge of their structure and entanglement. These methodologies have been adapted recently for solving the Navier-Stokes equations, which…

The high cost of chemistry integration is a significant computational bottleneck for realistic reactive-flow simulations using operator splitting. Here we present a methodology to accelerate the solution of the chemical kinetic ordinary…

FPGAs have found increasing adoption in data center applications since a new generation of high-level tools have become available which noticeably reduce development time for FPGA accelerators and still provide high quality of results.…

In this work, we consider the solution of boundary integral equations by means of a scalable hierarchical matrix approach on clusters equipped with graphics hardware, i.e. graphics processing units (GPUs). To this end, we extend our…

A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…

This paper presents a methodology for simultaneous heterogeneous computing, named ENEAC, where a quad core ARM Cortex-A53 CPU works in tandem with a preprogrammed on-board FPGA accelerator. A heterogeneous scheduler distributes the tasks…

The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…

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…