Related papers: Multiple-GPU accelerated high-order gas-kinetic sc…

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…

We introduce a GPU-accelerated simulation tool, named Modeling on Shallow Flows with Efficient Simulation for Two-Phase Debris Flows (MoSES_2PDF), of which the input and output data can be linked to the GIS system for engineering…

In this paper, we present a high-order unified gas-kinetic scheme (UGKS) using the weighted essentially non-oscillatory with adaptive-order (WENO-AO) method for spatial reconstruction and the two-stage fourth-order scheme for time…

This paper extends the high-order compact gas-kinetic scheme (CGKS) to compressible flow simulations on a rotating coordinate frame. The kinetic equation with the inclusion of centrifugal and Coriolis acceleration is used in the…

The goal of this work is to parallelize the multistep scheme for the numerical approximation of the backward stochastic differential equations (BSDEs) in order to achieve both, a high accuracy and a reduction of the computation time as…

A computationally accurate and efficient numerical method under a unified framework is crucial to various multi-scale scientific and engineering problems. So far, many numerical methods have encountered various challenges in efficiently…

As an extension of previous fourth-order compact gas kinetic scheme (GKS) on structured meshes (Ji et al. 2018), this work is about the development of a third-order compact GKS on unstructured meshes for the compressible Euler and…

We present an approach to molecular-dynamics simulations of ferrofluids on graphics processing units (GPUs). Our numerical scheme is based on a GPU-oriented modification of the Barnes-Hut (BH) algorithm designed to increase the parallelism…

This paper presents a spectral element finite element scheme that efficiently solves elliptic problems on unstructured hexahedral meshes. The discrete equations are solved using a matrix-free preconditioned conjugate gradient algorithm. An…

Graphics Processing Unit, or GPUs, have been successfully adopted both for graphic computation in 3D applications, and for general purpose application (GP-GPUs), thank to their tremendous performance-per-watt. Recently, there is a big…

In this study, an implicit scheme for the gas-kinetic scheme (GKS) on the unstructured hybrid mesh is proposed. The Spalart-Allmaras (SA) one equation turbulence model is incorporated into the implicit gas-kinetic scheme (IGKS) to predict…

The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…

In this work, we introduce new batching algorithms to effectively handle large contractions encountered in coupled-cluster singles and doubles (CCSD) implementations in Python on the Video Random Access Memory (VRAM) of graphical processing…

This work presents GALAEXI as a novel, energy-efficient flow solver for the simulation of compressible flows on unstructured meshes leveraging the parallel computing power of modern Graphics Processing Units (GPUs). GALAEXI implements the…

Starting from the single graphics processing unit (GPU) version of the Smoothed Particle Hydrodynamics (SPH) code DualSPHysics, a multi-GPU SPH program is developed for free-surface flows. The approach is based on a spatial decomposition…

Emerging processor architectures such as GPUs and Intel MICs provide a huge performance potential for high performance computing. However developing software using these hardware accelerators introduces additional challenges for the…

Heterogeneous graph neural networks (HGNNs) have emerged as powerful algorithms for processing heterogeneous graphs (HetGs), widely used in many critical fields. To capture both structural and semantic information in HetGs, HGNNs first…

Hash tables are used in a plethora of applications, including database operations, DNA sequencing, string searching, and many more. As such, there are many parallelized hash tables targeting multicore, distributed, and accelerator-based…

We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…

This work discusses the performance of a modern numerical scheme for fluid dynamical problems on modern high-performance computing architectures. Our code implements a spatial nodal discontinuous Galerkin scheme that we test up to an order…