相关论文: Kokkos-Based Implementation of MPCD on Heterogeneo…

As large language models continue to scale, training demands on compute and system capacity grow rapidly, making single-vendor homogeneous clusters insufficient. This paper presents a technical solution for heterogeneous mixed training in…

Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H$_2$/Pt(111) using the FLARE Bayesian force field. This achievement provides…

This paper introduces cuVegas, a CUDA-based implementation of the Vegas Enhanced Algorithm (VEGAS+), optimized for multi-dimensional integration in GPU environments. The VEGAS+ algorithm is an advanced form of Monte Carlo integration,…

Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…

Many HPC applications can be expressed as mixed-mode computations, in which each node of a computational DAG is itself a parallel computation that can be molded at runtime to allocate different amounts of processing resources. At the same…

With the advent of high-performance computing techniques, the data for analysis has grown significantly. Here, graphic processing unit (GPU) based program kernels are discussed to exploit parallelism in the analysis codes specific to…

Multiparticle collision dynamics (MPCD) is a mesoscale simulation technique that uses a simplified solvent to model hydrodynamic interactions. Rather than interact through pairwise forces, MPCD solvent particles undergo momentum-exchanging…

This article presents an automatic approach to quickly derive a good solution for hardware resource partition and task granularity for task-based parallel applications on heterogeneous many-core architectures. Our approach employs a…

We discuss the advantages of parallelization by multithreading on graphics processing units (GPUs) for parallel tempering Monte Carlo computer simulations of an exemplified bead-spring model for homopolymers. Since the sampling of a large…

In this paper we would like to share our experience for transforming a parallel code for a Computational Fluid Dynamics (CFD) problem into a parallel version for the RedisDG workflow engine. This system is able to capture heterogeneous and…

In this work, we examine the performance, energy efficiency and usability when using Python for developing HPC codes running on the GPU. We investigate the portability of performance and energy efficiency between CUDA and OpenCL; between…

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.…

Matrix multiplication is fundamental in the backpropagation algorithm used to train deep neural network models. Libraries like Intel's MKL or NVIDIA's cuBLAS implemented new and optimized matrix multiplication techniques that increase…

This paper introduces and evaluates a freely available cellular nonlinear network simulator optimized for the effective use of GPUs, to achieve fast modelling and simulations. Its relevance is demonstrated for several applications in…

iPIC3D is a widely used massively parallel Particle-in-Cell code for the simulation of space plasmas. However, its current implementation does not support execution on multiple GPUs. In this paper, we describe the porting of iPIC3D particle…

We present an efficient implementation for running three-dimensional numerical simulations of fluid-structure interaction problems on single GPUs, based on Nvidia CUDA through Numba and Python. The incompressible flow around moving bodies…

Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational…

The never-ending computational demand from simulations of turbulence makes computational fluid dynamics (CFD) a prime application use case for current and future exascale systems. High-order finite element methods, such as the spectral…

This paper describes the results of our theoretical and numerical studies of hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls, under creeping-flow conditions. We propose a novel…

This paper shows the development of a multi-GPU version of a time-explicit finite volume solver for the Shallow-Water Equations (SWE) on a multi-GPU architecture. MPI is combined with CUDA-Fortran in order to use as many GPUs as needed. The…