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RUMD is a general purpose, high-performance molecular dynamics (MD) simulation package running on graphical processing units (GPU's). RUMD addresses the challenge of utilizing the many-core nature of modern GPU hardware when simulating…
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 Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a…
To be able to run tasks asynchronously on NVIDIA GPUs a programmer must explicitly implement asynchronous execution in their code using the syntax of CUDA streams. Streams allow a programmer to launch independent concurrent execution tasks,…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…
The main objective of this work consists in analyzing sub-structuring method for the parallel solution of sparse linear systems with matrices arising from the discretization of partial differential equations such as finite element, finite…
Recent advancements in hardware accelerators such as Tensor Processing Units (TPUs) speed up computation time relative to Central Processing Units (CPUs) not only for machine learning but, as demonstrated here, also for scientific modeling…
Pedestrian movement, although ubiquitous and well-studied, is still not that well understood due to the complicating nature of the embedded social dynamics. Interest among researchers in simulating pedestrian movement and interactions has…
This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…
We present LBcuda, a GPU accelerated version of LBsoft, our open-source MPI-based software for the simulation of multi-component colloidal flows. We describe the design principles, the optimization and the resulting performance as compared…
Within the scope of reacting flow simulations, the real-time direct integration (DI) of stiff ordinary differential equations (ODE) for the computation of chemical kinetics stands as the primary demand on computational resources. Meanwhile,…
GPUs are playing an increasingly important role in general-purpose computing. Many algorithms require synchronizations at different levels of granularity in a single GPU. Additionally, the emergence of dense GPU nodes also calls for…
Graphical Processing Units (GPUs) have recently become a valuable computing tool for the acquisition of data at high rates and for a relatively low cost. The devices work by parallelizing the code into thousands of threads, each executing a…
Hydrodynamics calculations have been successfully used in studies of the bulk properties of the Quark-Gluon Plasma, particularly of elliptic flow and shear viscosity. However, there are areas (for instance event-by-event simulations for…
In this work we explore the performance of CUDA in quenched lattice SU(2) simulations. CUDA, NVIDIA Compute Unified Device Architecture, is a hardware and software architecture developed by NVIDIA for computing on the GPU. We present an…
Classical multivariate statistical methods such as covariance estimation and principal component analysis are well understood mathematically, yet their application at extreme data scales remains challenging. When the number of observations…
We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU…
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…
Solving the shallow water equations efficiently is critical to the study of natural hazards induced by tsunami and storm surge, since it provides more response time in an early warning system and allows more runs to be done for…
We equip dynamic geometry software (DGS) with a user-friendly method that enables massively parallel calculations on the graphics processing unit (GPU). This interplay of DGS and GPU opens up various applications in education and…