Related papers: Enabling Multireference Calculations on Multi-Meta…
Implicit time integration is key to robustly simulating stiff materials and large deformations, but its performance is often dominated by repeatedly solving large linear systems. Adaptive coarsening can reduce this cost by concentrating…
Solving the shallow water equations efficiently is critical to the study of natural hazards induced by tsunami and storm surge, since it provides more response time in an early warning system and allows more runs to be done for…
We characterize the GPU energy usage of two widely adopted exascale-ready applications representing two classes of particle and mesh solvers: (i) QMCPACK, a quantum Monte Carlo package, and (ii) AMReXCastro, an adaptive mesh astrophysical…
Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…
The M series of chips produced by Apple have proven a capable and power-efficient alternative to mainstream Intel and AMD x86 processors for everyday tasks. Additionally, the unified design integrating the central processing and graphics…
Adaptive finite elements combined with geometric multigrid solvers are one of the most efficient numerical methods for problems such as the instationary Navier-Stokes equations. Yet despite their efficiency, computations remain expensive…
The reliability of cardiovascular computational models depends on the accurate solution of the hemodynamics, the realistic characterization of the hyperelastic and electric properties of the tissues along with the correct description of…
With the rapid advancement of Artificial Intelligence, the Graphics Processing Unit (GPU) has become increasingly essential across a growing number of safety-critical application domains. Applying a GPU is indispensable for parallel…
We report a novel application of graphics processing units (GPUs) for the purpose of accelerating the search pipelines for gravitational waves from coalescing binaries of compact objects. A speed-up of 16 fold has been achieved compared…
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…
Networks of interconnected resistors, springs and beams, or pores are standard models of studying scalar and vector transport processes in heterogeneous materials and media, such as fluid flow in porous media, and conduction, deformations,…
In this work, we optimize speculative sampling for parallel hardware accelerators to improve sampling speed. We notice that substantial portions of the intermediate matrices necessary for speculative sampling can be computed concurrently.…
We present a case-study on the utility of graphics cards to perform massively parallel simulation of advanced Monte Carlo methods. Graphics cards, containing multiple Graphics Processing Units (GPUs), are self-contained parallel…
We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta ($l\geq4$) and arbitrary contraction degrees on graphical processing units (GPUs) and other…
Process mapping asks to assign vertices of a task graph to processing elements of a supercomputer such that the computational workload is balanced while the communication cost is minimized. Motivated by the recent success of GPU-based graph…
A high-performance implementation of a multiphase lattice Boltzmann method based on the conservative Allen-Cahn model supporting high-density ratios and high Reynolds numbers is presented. Metaprogramming techniques are used to generate…
Parallel algorithms on CPU and GPU are implemented for the Unified Gas-Kinetic Scheme and their performances are investigated and compared by a two dimensional channel flow case. The parallel CPU algorithm has a one dimensional block…
Modern GPUs such as the Ampere series (A30, A100) as well as the Hopper series (H100, H200) offer performance as well as security isolation features. They also support a good amount of concurrency, but taking advantage of it can be quite…
We utilize the Open Accelerator (OpenACC) approach for graphics processing unit (GPU) accelerated particle-resolved thermal lattice Boltzmann (LB) simulation. We adopt the momentum-exchange method to calculate fluid-particle interactions to…
I introduce a new code for fast calculation of the Lomb-Scargle periodogram, that leverages the computing power of graphics processing units (GPUs). After establishing a background to the newly emergent field of GPU computing, I discuss the…