Related papers: Effects of Easy Hybrid Parallelization with CUDA f…

In this note, we present the stability as well as performance analysis of asynchronous parallel computing algorithm implemented in 1D heat equation with CUDA. The primary objective of this note lies in dissemination of asynchronous parallel…

We propose a new hybrid topology optimization algorithm based on multigrid approach that combines the parallelization strategy of CPU using OpenMP and heavily multithreading capabilities of modern Graphics Processing Units (GPU). In…

The FFT of three-dimensional (3D) input data is an important computational kernel of numerical simulations and is widely used in High Performance Computing (HPC) codes running on a large number of processors. Performance of many scientific…

Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…

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…

We present a GPU-portable implementation of a real-space density functional theory (DFT) code ``QUMASUN'' and benchmark it on the new Plasma Simulator featuring Intel Xeon 6980P CPUs, and AMD MI300A GPUs. Additional tests were performed on…

Efficiently exploiting GPUs is increasingly essential in scientific computing, as many current and upcoming supercomputers are built using them. To facilitate this, there are a number of programming approaches, such as CUDA, OpenACC and…

Efficient implementations of parallel applications on heterogeneous hybrid architectures require a careful balance between computations and communications with accelerator devices. Even if most of the communication time can be overlapped by…

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…

Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous…

Nowadays, the paradigm of parallel computing is changing. CUDA is now a popular programming model for general purpose computations on GPUs and a great number of applications were ported to CUDA obtaining speedups of orders of magnitude…

We present our recent effort to develop a GPGPU program to calculate 52 channels of the Nambu-Bethe-Salpeter (NBS) wave functions in order to study the baryon interactions, from nucleon-nucleon to $\Xi-\Xi$, from lattice QCD. We adopt CUDA…

This paper explores practical aspects of using a high-level functional language for GPU-based arithmetic on ``midsize'' integers. By this we mean integers of up to about a quarter million bits, which is sufficient for most practical…

Persistent homology is a crucial invariant that is used in many areas to understand data. The $O(N^4)$ run time is a hindrance to its use on most large datasets. We give a parallelization method to utilize multi-core machines and clusters.…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

FFT (fast Fourier transform) plays a very important role in many fields, such as digital signal processing, digital image processing and so on. However, in application, FFT becomes a factor of affecting the processing efficiency, especially…

The Graphics Processing Unit (GPU) is a powerful tool for parallel computing. In the past years the performance and capabilities of GPUs have increased, and the Compute Unified Device Architecture (CUDA) - a parallel computing architecture…

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…

Fortran's prominence in scientific computing requires strategies to ensure both that legacy codes are efficient on high-performance computing systems, and that the language remains attractive for the development of new high-performance…