相关论文: Harvesting graphics power for MD simulations

In this paper we describe and demonstrate a C++ code written to determine the trajectory of particles traversing oriented single crystals and a CUDA code written to evaluate the radiation spectra from charged particles with arbitrary…

We present our approach to making direct numerical simulations of turbulence with applications in sustainable shipping. We use modern Fortran and the spectral element method to leverage and scale on supercomputers powered by the Nvidia A100…

We present an interface and an implementation of the General Matrix Multiply (GEMM) routine for multiple small matrices processed simultaneously on NVIDIA graphics processing units (GPUs). We focus on matrix sizes under 16. The…

Over the last ten years, graphics processors have become the de facto accelerator for data-parallel tasks in various branches of high-performance computing, including machine learning and computational sciences. However, with the recent…

COVID-19 has shown the importance of having a fast response against pandemics. Finding a novel drug is a very long and complex procedure, and it is possible to accelerate the preliminary phases by using computer simulations. In particular,…

This paper introduces open-source computational fluid dynamics software named open computational fluid dynamic code for scientific computation with graphics processing unit (GPU) system (OpenCFD-SCU), developed by the authors for direct…

We discuss the efficiency of parallelization on graphical processing units (GPUs) for the simulation of the one dimensional Potts model with long range interactions via parallel tempering. We investigate the behaviour of some thermodynamic…

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…

We report the first CUDA graphics-processing-unit (GPU) implementation of the polymer field-theoretic simulation framework for determining fully fluctuating expectation values of equilibrium properties for periodic and select aperiodic…

We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous…

With high computation power and memory bandwidth, graphics processing units (GPUs) lend themselves to accelerate data-intensive analytics, especially when such applications fit the single instruction multiple data (SIMD) model. However,…

Graph processing on GPUs is gaining momentum due to the high throughputs observed compared to traditional CPUs, attributed to the vast number of processing cores on GPUs that can exploit parallelism in graph analytics. This paper discusses…

We present a GPU-portable implementation of a real-space density functional theory (DFT) code ``QUMASUN'' and benchmark it on the new Plasma Simulator featuring Intel Xeon 6980P CPUs, and AMD MI300A GPUs. Additional tests were performed on…

Graphics processing units (GPUs) are gaining widespread use in computational chemistry and other scientific simulation contexts because of their huge performance advantages relative to conventional CPUs. However, the reliability of GPUs in…

Monte Carlo (MC) simulation is commonly considered to be the most accurate dose calculation method in radiotherapy. However, its efficiency still requires improvement for many routine clinical applications. In this paper, we present our…

Challenging the Nvidia monopoly, dedicated AI-accelerator chips have begun emerging for tackling the computational challenge that the inference and, especially, the training of modern deep neural networks (DNNs) poses to modern computers.…

We describe the GPU implementation of shifted or multimass iterative solvers for sparse linear systems of the sort encountered in lattice gauge theory. We provide a generic tool that can be used by those without GPU programming experience…

This paper introduces the Sheffield Magnetohydrodynamics Algorithm Using GPUs (SMAUG+), an advanced numerical code for solving magnetohydrodynamic (MHD) problems, using multi-GPU systems. Multi-GPU systems facilitate the development of…

Simulations of standard 1D and 2D quantum walks have been performed within Quantum Computer Simulator (QCS system) environment and with the use of GPU supported by CUDA technology. In particular, simulations of quantum walks may be seen as…

GPUs are the most popular platform for accelerating HPC workloads, such as artificial intelligence and science simulations. However, most microarchitectural research in academia relies on GPU core pipeline designs based on architectures…