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Intensive computation is entering data centers with multiple workloads of deep learning. To balance the compute efficiency, performance, and total cost of ownership (TCO), the use of a field-programmable gate array (FPGA) with…
The Poisson-Fermi model is an extension of the classical Poisson-Boltzmann model to include the steric and correlation effects of ions and water treated as nonuniform spheres in aqueous solutions. Poisson-Boltzmann electrostatic…
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…
Parallel implementation features of self-gravitating gas dynamics modeling on multiple GPUs are considered applying the GPU-Direct technology. The parallel algorithm for solving of the self-gravitating gas dynamics problem based on hybrid…
We present the GPU calculation with the common unified device architecture (CUDA) for the Wolff single-cluster algorithm of the Ising model. Proposing an algorithm for a quasi-block synchronization, we realize the Wolff single-cluster Monte…
With the hardware support for half-precision arithmetic on NVIDIA V100 GPUs, high-performance computing applications can benefit from lower precision at appropriate spots to speed up the overall execution time. In this paper, we investigate…
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 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…
A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
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…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…
We show feasibility and benefits of porting an adaptive multi-scale kinetic-fluid code to CPU-GPU systems. Challenges are due to the irregular data access for adaptive Cartesian mesh, vast difference of computational cost between kinetic…
We present a novel, GPU-optimized algorithm for particle-mesh interactions in grid-based hydrodynamics simulations, designed for massively parallel architectures. This approach overcomes the inefficiency of particle neighbour searches or…
Recently, successes have been achieved for the high-order gas-kinetic schemes (HGKS) on unstructured meshes for compressible flows. In this paper, to accelerate the computation, HGKS is implemented with the graphical processing unit (GPU)…
Efficient methods for generating samples of wave packet trajectories are needed to build machine learning models for quantum dynamics. However, simulating such data by direct integration of the time-dependent Schrodinger equation can be…
Classical molecular dynamics (MD) simulations are important tools in life and material sciences since they allow studying chemical and biological processes in detail. However, the inherent scalability problem of particle-particle…
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…
Smoothed Particle Hydrodynamics (SPH) is essential for modeling complex large-deformation problems across various applications, requiring significant computational power. A major portion of SPH computation time is dedicated to the Nearest…
We describe an implementation of compressible inviscid fluid solvers with block-structured adaptive mesh refinement on Graphics Processing Units using NVIDIA's CUDA. We show that a class of high resolution shock capturing schemes can be…
Heterogeneous graph neural networks (HGNNs) are essential for capturing the structure and semantic information in heterogeneous graphs. However, existing GPU-based solutions, such as PyTorch Geometric, suffer from low GPU utilization due to…