Related papers: GPU-based acceleration of free energy calculations…
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…
This work proposes a new GPU thread map for $m$-simplex domains, that scales its speedup with dimension and is energy efficient compared to other state of the art approaches. The main contributions of this work are i) the formulation of the…
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 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…
High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…
A new implementation of many-body calculations is of paramount importance in the field of computational physics. In this study, we leverage the capabilities of Field Programmable Gate Arrays (FPGAs) for conducting quantum many-body…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
A modern graphics processing unit (GPU) is able to perform massively parallel scientific computations at low cost. We extend our implementation of the checkerboard algorithm for the two dimensional Ising model [T. Preis et al., J. Comp.…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
This paper investigates the application of a robust CPU-based power modelling methodology that performs an automatic search of explanatory events derived from performance counters to embedded GPUs. A 64-bit Tegra TX1 SoC is configured with…
FPGA-based hardware accelerators for convolutional neural networks (CNNs) have obtained great attentions due to their higher energy efficiency than GPUs. However, it is challenging for FPGA-based solutions to achieve a higher throughput…
We accelerated an {\it ab-initio} QMC electronic structure calculation by using GPGPU. The bottleneck of the calculation for extended solid systems is replaced by CUDA-GPGPU subroutine kernels which build up spline basis set expansions of…
Bayesian spectral deconvolution provides a data-driven framework for mathematical model selection and parameter estimation from spectral data. Although highly versatile, it becomes computationally expensive as the number of model…
Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles Dynamics (tDPD) method can lead to such effective multiscale…
As part of the Exascale Computing Project (ECP), a recent focus of development efforts for the SUite of Nonlinear and DIfferential/ALgebraic equation Solvers (SUNDIALS) has been to enable GPU-accelerated time integration in scientific…
Matlab is very widely used in scientific computing, but Matlab computational efficiency is lower than C language program. In order to improve the computing speed, some toolbox can use GPU to accelerate the computation. This paper describes…
We present the first open-source, GPU-based code for complex plasmas. The code, OpenDust, aims to provide researchers both experimenters and theorists user-friendly and high-performance tool for self-consistent calculation forces, acting on…
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…