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Linear Programming (LP) is a foundational optimization technique with widespread applications in finance, energy trading, and supply chain logistics. However, traditional Central Processing Unit (CPU)-based LP solvers often struggle to meet…

We present a MATLAB-based framework for two- and three-dimensional fast Fourier transforms on multiple GPUs for large-scale numerical simulations using the pseudo-spectral Fourier method. The software implements two complementary multi-GPU…

Molecular dynamics (MD) is an important research tool extensively applied in materials science. Running MD on a graphics processing unit (GPU) is an attractive new approach for accelerating MD simulations. Currently, GPU implementations of…

In this paper, we introduce a software-defined framework that enables the parallel utilization of all the programmable processing resources available in heterogeneous system-on-chip (SoC) including FPGA-based hardware accelerators and…

This work presents the GPU acceleration of the open-source code CaNS for very fast massively-parallel simulations of canonical fluid flows. The distinct feature of the many-CPU Navier-Stokes solver in CaNS is its fast direct solver for the…

OpenCL, along with CUDA, is one of the main tools used to program GPGPUs. However, it allows running the same code on multi-core CPUs too, making it a rival for the long-established OpenMP. In this paper we compare OpenCL and OpenMP when…

The electrical and electronic engineering has used parallel programming to solve its large scale complex problems for performance reasons. However, as parallel programming requires a non-trivial distribution of tasks and data, developers…

3D detailed radiative transfer is computationally taxing, since the solution of the radiative transfer equation involves traversing the six dimensional phase space of the 3D domain. With modern supercomputers the hardware available for…

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 continued growth of the computational capability of throughput processors has made throughput processors the platform of choice for a wide variety of high performance computing applications. Graphics Processing Units (GPUs) are a prime…

We present preliminary results of a GPU porting of all main Gadget3 modules (gravity computation, SPH density computation, SPH hydrodynamic force, and thermal conduction) using OpenACC directives. Here we assign one GPU to each MPI rank and…

This paper presents the design, implementation, and performance analysis of a parallel and GPU-accelerated Poisson solver based on the Preconditioned Bi-Conjugate Gradient Stabilized (Bi-CGSTAB) method. The implementation utilizes the MPI…

Using large-scale multicore systems to get the maximum performance and energy efficiency with manageable programmability is a major challenge. The partitioned global address space (PGAS) programming model enhances programmability by…

We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…

This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially…

The AI hardware boom has led modern data centers to adopt HPC-style architectures centered on distributed, GPU-centric computation. Large GPU clusters interconnected by fast RDMA networks and backed by high-bandwidth NVMe storage enable…

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.…

Deploying deep neural networks on mobile devices is increasingly important but remains challenging due to limited computing resources. On the other hand, their unified memory architecture and narrower gap between CPU and GPU performance…

We present a parallel implementation of a direct solver for the Poisson's equation on extreme-scale supercomputers with accelerators. We introduce a chunked-pencil decomposition as the domain-decomposition strategy to distribute work among…

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…