Related papers: Multi-GPU Hybrid Particle-in-Cell Monte Carlo Simu…
It was recently demonstrated that a simple Monte Carlo (MC) algorithm involving the swap of particle pairs dramatically accelerates the equilibrium sampling of simulated supercooled liquids. We propose two numerical schemes integrating the…
In this paper we propose a methodology for the efficient implementation of Machine Learning (ML)-based methods in particle-in-cell (PIC) codes, with a focus on Monte-Carlo or statistical extensions to the PIC algorithm. The presented…
Today, cheap numerical hardware offers huge amounts of parallel computing power, much of which is used for the task of fitting neural networks to data. Adoption of this hardware to accelerate statistical Markov chain Monte Carlo (MCMC)…
Space plasma simulations have seen an increase in the use of magnetohydrodynamic (MHD) with embedded Particle-in-Cell (PIC) models. This combined MHD-EPIC algorithm simulates some regions of interest using the kinetic PIC method while…
Particle-in-cell methods couple mesh-based methods for the solution of continuum mechanics problems, with the ability to advect and evolve particles. They have a long history and many applications in scientific computing. However, they have…
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…
Mesoscopic simulations of hydrocarbon flow in source shales are challenging, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid-fluid and…
The tremendous advance in computer technology in the past decade has made it possible to achieve the performance of a supercomputer on a very small budget. We have built a multi-CPU cluster of Pentium PC capable of parallel computations…
In simulation of nuclear reactor physics using the Monte Carlo neutron transport method on GPUs, the sorting of particles plays a significant role in performance of calculation. Traditionally, CPUs and GPUs are separated devices connected…
Euler-Lagrange (EL) simulations provide a direct and robust framework for modeling disperse multiphase flows. However, they are computationally expensive. While various approaches have attempted to leverage heterogeneous computing…
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…
High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking…
The vast majority of 21st century AI workloads are based on gradient-based deterministic algorithms such as backpropagation. One of the key reasons for the dominance of deterministic ML algorithms is the emergence of powerful hardware…
In drug discovery, molecular docking is the task in charge of estimating the position of a molecule when interacting with the docking site. This task is usually used to perform screening of a large library of molecules, in the early phase…
In this proceedings we demonstrate how to implement and construct the PineAPPL grids, designed for fast-interpolation of Monte Carlo simulation with electroweak and QCD corrections, using the VegasFlow framework for Monte Carlo simulation…
This paper presents the Parallel Coupler for Multimodel Simulations (PCMS), a new GPU accelerated generalized coupling framework for coupling simulation codes on leadership class supercomputers. PCMS includes distributed control and field…
FPGA-based hardware accelerators have received increasing attention mainly due to their ability to accelerate deep pipelined applications, thus resulting in higher computational performance and energy efficiency. Nevertheless, the amount of…
We created an efficient algorithm suitable for graphics processing units (GPUs) to perform Monte Carlo simulations of a subset of reaction-diffusion models. The algorithm uses techniques that are specific to GPU programming, and combines…
This paper investigates the multi-GPU performance of a 3D buoyancy driven cavity solver using MPI and OpenACC directives on different platforms. The paper shows that decomposing the total problem in different dimensions affects the strong…
Markov chain Monte Carlo (MCMC) is a widely used sampling method in modern artificial intelligence and probabilistic computing systems. It involves repetitive random number generations and thus often dominates the latency of probabilistic…