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Parallel computing has turned out to be the enabling technology to solve complex physical systems. However, the transition from shared memory, vector computers to massively parallel, distributed memory systems and, recently, to hybrid…
We apply a recently developed adaptive algorithm that systematically improves the efficiency of parallel tempering or replica exchange methods in the numerical simulation of small proteins. Feedback iterations allow us to identify an…
Developing parallel algorithms efficiently requires careful management of concurrency across diverse hardware architectures. C++ executors provide a standardized interface that simplifies the development process, allowing developers to…
Exascale computing will get mankind closer to solving important social, scientific and engineering problems. Due to high prototyping costs, High Performance Computing (HPC) system architects make use of simulation models for design space…
In this paper, we propose a hybrid parallel programming approach for a numerical solution of a two-dimensional acoustic wave equation using an implicit difference scheme for a single computer. The calculations are carried out in an implicit…
The Simplex tableau has been broadly used and investigated in the industry and academia. With the advent of the big data era, ever larger problems are posed to be solved in ever larger machines whose architecture type did not exist in the…
An existing hybrid MPI-OpenMP scheme is augmented with a CUDA-based fine grain parallelization approach for multidimensional distributed Fourier transforms, in a well-characterized pseudospectral fluid turbulence code. Basics of the hybrid…
To cope with the rapid growth in available data, the efficiency of data analysis and machine learning libraries has recently received increased attention. Although great advancements have been made in traditional array-based computations,…
The concern about global warming increased the interest in the energy efficiency of computer applications. Assuming power is constant, the general trend is that faster programs consume less energy, thus optimizing a program for speed would…
We explore the performance and portability of the high-level programming models: the LLVM-based Julia and Python/Numba, and Kokkos on high-performance computing (HPC) nodes: AMD Epyc CPUs and MI250X graphical processing units (GPUs) on…
Simulations of systems with quenched disorder are extremely demanding, suffering from the combined effect of slow relaxation and the need of performing the disorder average. As a consequence, new algorithms, improved implementations, and…
This paper presents a comprehensive comparison of three dominant parallel programming models in High Performance Computing (HPC): Message Passing Interface (MPI), Open Multi-Processing (OpenMP), and Compute Unified Device Architecture…
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…
Parallel computing can offer an enormous advantage regarding the performance for very large applications in almost any field: scientific computing, computer vision, databases, data mining, and economics. GPUs are high performance many-core…
Decoupling approach presents a novel solution/alternative to the highly time-consuming fluid-thermal-structural simulation procedures when thermal effects and resultant displacements on machine tools are analyzed. Using high dimensional…
Many modern parallel computing systems are heterogeneous at their node level. Such nodes may comprise general purpose CPUs and accelerators (such as, GPU, or Intel Xeon Phi) that provide high performance with suitable energy-consumption…
We explored the possible benefits of integrating quantum simulators in a "hybrid" quantum machine learning (QML) workflow that uses both classical and quantum computations in a high-performance computing (HPC) environment. Here, we used two…
We show that efficient simulations of the Kardar-Parisi-Zhang interface growth in 2 + 1 dimensions and of the 3-dimensional Kinetic Monte Carlo of thermally activated diffusion can be realized both on GPUs and modern CPUs. In this article…
On the way to Exascale, programmers face the increasing challenge of having to support multiple hardware architectures from the same code base. At the same time, portability of code and performance are increasingly difficult to achieve as…
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…