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Quantum inspired evolutionary optimization leverages quantum computing principles like superposition, interference, and probabilistic representation to enhance classical evolutionary algorithms with improved exploration and exploitation…

We test the performances of two different approaches to the computation of forces for molecular dynamics simulations on Graphics Processing Units. A "vertex-based" approach, where a computing thread is started per particle, is compared to a…

Real-time simulation of a large-scale biologically representative spiking neural network is presented, through the use of a heterogeneous parallelisation scheme and SpiNNaker neuromorphic hardware. A published cortical microcircuit model is…

In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does…

This paper proposes a versatile high-performance execution model, inspired by systolic arrays, for memory-bound regular kernels running on CUDA-enabled GPUs. We formulate a systolic model that shifts partial sums by CUDA warp primitives for…

The recent trend of using Graphics Processing Units (GPU's) for high performance computations is driven by the high ratio of price performance for these units, complemented by their cost effectiveness. At first glance, computational fluid…

We present computational performance comparisons of gas-solid simulations performed on current CPU and GPU architectures using MFiX Exa, a CFD-DEM solver that leverages hybrid CPU+GPU parallelism. A representative fluidized bed simulation…

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary…

Graphics Processing Units (GPUs) support dynamic voltage and frequency scaling (DVFS) in order to balance computational performance and energy consumption. However, there still lacks simple and accurate performance estimation of a given GPU…

The Center for Exascale Monte Carlo Neutron Transport is developing Monte Carlo / Dynamic Code (MC/DC) as a portable Monte Carlo neutron transport package for rapid numerical methods exploration on CPU- and GPU-based high-performance…

We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up…

We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…

Lattice spin models are useful for studying critical phenomena and allow the extraction of equilibrium and dynamical properties. Simulations of such systems are usually based on Monte Carlo (MC) techniques, and the main difficulty is often…

Molecular dynamics simulations are essential tools in computational biophysics, but their performance depend heavily on hardware choices and configuration. In this work, we presents a comprehensive performance analysis of four NVIDIA GPU…

We present KinetiX, a software toolkit to generate computationally efficient fuel-specific routines for the chemical source term, thermodynamic and mixture-averaged transport properties for use in combustion simulation codes. The C++…

One of application that needs high performance computing resources is molecular d ynamic. There is some software available that perform molecular dynamic, one of these is a well known GROMACS. Our previous experiment simulating molecular…

We present direct astrophysical N-body simulations with up to a few million bodies using our parallel MPI/CUDA code on large GPU clusters in China, Ukraine and Germany, with different kinds of GPU hardware. These clusters are directly…

We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, arXiv:1308.5587). Our approach is inspired by a traditional CPU-based…

In recent years, it has become increasingly common for high performance computers (HPC) to possess some level of heterogeneous architecture - typically in the form of GPU accelerators. In some machines these are isolated within a dedicated…

Physical phenomena such as chemical reactions, bond breaking, and phase transition require molecular dynamics (MD) simulation with ab initio accuracy ranging from milliseconds to microseconds. However, previous state-of-the-art neural…