Related papers: RUMD: A general purpose molecular dynamics package…
We present the first open-source, GPU-based code for complex plasmas. The code, OpenDust, aims to provide researchers both experimenters and theorists user-friendly and high-performance tool for self-consistent calculation forces, acting on…
The sizes of GPU applications are rapidly growing. They are exhausting the compute and memory resources of a single GPU, and are demanding the move to multiple GPUs. However, the performance of these applications scales sub-linearly with…
Parallel computing is a standard approach to achieving high-performance computing (HPC). Three commonly used methods to implement parallel computing include: 1) applying multithreading technology on single-core or multi-core CPUs; 2)…
Solvent plays an essential role in a variety of chemical, physical, and biological processes that occur in the solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) serve as powerful…
The study of biological systems witnessed a pervasive cross-fertilization between experimental investigation and computational methods. This gave rise to the development of new methodologies, able to tackle the complexity of biological…
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…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
High-performance streams of (pseudo) random numbers are crucial for the efficient implementation for countless stochastic algorithms, most importantly, Monte Carlo simulations and molecular dynamics simulations with stochastic thermostats.…
Accurate direct $N$-body simulations help to obtain detailed information about the dynamical evolution of star clusters. They also enable comparisons with analytical models and Fokker-Planck or Monte-Carlo methods. NBODY6 is a well-known…
This paper introduces soliton_solver, an open-source GPU-accelerated software package for the simulation and real-time visualization of topological solitons in two-dimensional non-linear field theories. The software is structured around a…
GROMACS is a de-facto standard for classical Molecular Dynamics (MD). The rise of AI-driven interatomic potentials that pursue near-quantum accuracy at MD throughput now poses a significant challenge: embedding neural-network inference into…
Subatomic particle track reconstruction (tracking) is a vital task in High-Energy Physics experiments. Tracking is exceptionally computationally challenging and fielded solutions, relying on traditional algorithms, do not scale linearly.…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
A previous study of MD algorithms designed for GPU use is extended to cover more recent developments in GPU architecture. Algorithm modifications are described, together with extensions to more complex systems. New measurements include the…
GPUs are popular devices for accelerating scientific calculations. However, as GPU code is usually written in low-level languages, it breaks the abstractions of high-level languages popular with scientific programmers. To overcome this, we…
Molecular Dynamics - Green's Functions Reaction Dynamics (MD-GFRD) is a multiscale simulation method for particle dynamics or particle-based reaction-diffusion dynamics that is suited for systems involving low particle densities. Particles…
The field of plasma physics heavily relies on simulations to model various phenomena, such as instabilities, turbulence, and nonlinear behaviors that would otherwise be difficult to study from a purely theoretical approach. Simulations are…
Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are…
Elegant is an accelerator physics and particle-beam dynamics code widely used for modeling and design of a variety of high-energy particle accelerators and accelerator-based systems. In this paper we discuss a recently developed version of…
A finite-difference Micromagnetic solver is presented utilizing the C++ Accelerated Massive Parallelism (C++ AMP). The high speed performance of a single Graphics Processing Unit (GPU) is demonstrated compared to a typical CPU-based solver.…