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FFT, FMM, and multigrid methods are widely used fast and highly scalable solvers for elliptic PDEs. However, emerging large-scale computing systems are introducing challenges in comparison to current petascale computers. Recent efforts…
Commercial graphics processors (GPUs) have high compute capacity at very low cost, which makes them attractive for general purpose scientific computing. In this paper we show how graphics processors can be used for N-body simulations to…
In this paper, I discuss the challenges in porting hydrodynamic codes to futuristic exascale HPC systems. In particular, we describe the computational complexities of finite difference method, pseudo-spectral method, and Fast Fourier…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
Graphics Processing Units (GPUs) support dynamic voltage and frequency scaling (DVFS) in order to balance computational performance and energy consumption. However, there still lacks simple and accurate performance estimation of a given GPU…
Among the algorithms that are likely to play a major role in future exascale computing, the fast multipole method (FMM) appears as a rising star. Our previous recent work showed scaling of an FMM on GPU clusters, with problem sizes in the…
Fluid flow simulation is a highly active area with applications in a wide range of engineering problems and interactive systems. Meshless methods like the Moving Particle Semi-implicit (MPS) are a great alternative to deal efficiently with…
Monte Carlo (MC) simulation is commonly considered to be the most accurate dose calculation method in radiotherapy. However, its efficiency still requires improvement for many routine clinical applications. In this paper, we present our…
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally…
We assess the performance of the hybrid Open Accelerator (OpenACC) and Message Passing Interface (MPI) approach for multi-graphics processing units (GPUs) accelerated thermal lattice Boltzmann (LB) simulation. The OpenACC accelerates…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Optimizing high-performance power electronic equipment, such as power converters, requires multiscale simulations that incorporate the physics of power semiconductor devices and the dynamics of other circuit components, especially in…
Parallel algorithms on CPU and GPU are implemented for the Unified Gas-Kinetic Scheme and their performances are investigated and compared by a two dimensional channel flow case. The parallel CPU algorithm has a one dimensional block…
In this paper, an efficient divide-and-conquer (DC) algorithm is proposed for the symmetric tridiagonal matrices based on ScaLAPACK and the hierarchically semiseparable (HSS) matrices. HSS is an important type of rank-structured…
Physical computing is a technology utilizing the nature of electronic devices and circuit topology to cope with computing tasks. In this paper, we propose an active circuit network to implement multi-scale Gaussian filter, which is also…
The approximate computation of all gravitational forces between $N$ interacting particles via the fast multipole method (FMM) can be made as accurate as direct summation, but requires less than $\mathcal{O}(N)$ operations. FMM groups…
In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…
The present study addresses the challenge of enhancing computational efficiency without compromising accuracy in numerical simulations of vacuum gas dynamics using the direct simulation Monte Carlo (DSMC) method. A technique termed "fixed…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Due to their highly parallel multi-cores architecture, GPUs are being increasingly used in a wide range of computationally intensive applications. Compared to CPUs, GPUs can achieve higher performances at accelerating the programs'…