Related papers: Molecular dynamics for long-range interacting syst…
We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous…
Direct N-body simulations and symplectic integrators are effective tools to study the long-term evolution of planetary systems. The Wisdom-Holman (WH) integrator in particular has been used extensively in planetary dynamics as it allows for…
This article considers Hamiltonian mechanical systems with potential functions admitting jump discontinuities. The focus is on accurate and efficient numerical approximations of their solutions, which will be defined via the laws of…
We present a GPU-accelerated method for muon transport based on histogram sampling that delivers orders of magnitude faster performance than CPU-based Geant4 simulation. Our method employs precomputed histograms of momentum loss and…
This paper presents a Graphics Processing Units (GPUs) implementation of the Semiclassical Initial Value Representation (SC-IVR) propagator for vibrational molecular spectroscopy calculations. The time-averaging formulation of the SC-IVR…
One of the main challenges in Heavy Energy Physics is to make fast analysis of high amount of experimental and simulated data. At LHC-CERN one p-p event is approximate 1 Mb in size. The time taken to analyze the data and obtain fast results…
Hybrid symplectic integrators such as MERCURY are widely used to simulate complex dynamical phenomena in planetary dynamics that could otherwise not be investigated. A hybrid integrator achieves high accuracy during close encounters by…
A wide variety of outstanding problems in astrophysics involve the motion of a large number of particles ($N\gtrsim 10^{6}$) under the force of gravity. These include the global evolution of globular clusters, tidal disruptions of stars by…
The Neural GPU is a recent model that can learn algorithms such as multi-digit binary addition and binary multiplication in a way that generalizes to inputs of arbitrary length. We show that there are two simple ways of improving the…
The current paper reports on the implementation of a numerical solver on the Graphic Processing Units (GPU) to model reactive gas mixture with detailed chemical kinetics. The solver incorporates high-order finite volume methods for solving…
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…
Explicit symplectic integrators have been important tools for accurate and efficient approximations of mechanical systems with separable Hamiltonians. For the first time, the article proposes for arbitrary Hamiltonians similar integrators,…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
We use a graphics processing unit (GPU) for fast computations of Monte Carlo integrations. Two widely used Monte Carlo integration programs, VEGAS and BASES, are parallelized on GPU. By using $W^{+}$ plus multi-gluon production processes at…
Over the last decades, various "non-linear" MCMC methods have arisen. While appealing for their convergence speed and efficiency, their practical implementation and theoretical study remain challenging. In this paper, we introduce a…
Training large-scale models relies on a vast number of computing resources. For example, training the GPT-4 model (1.8 trillion parameters) requires 25000 A100 GPUs . It is a challenge to build a large-scale cluster with one type of…
Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged as widely used in modeling these important processes.…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
In this work, we consider the solution of boundary integral equations by means of a scalable hierarchical matrix approach on clusters equipped with graphics hardware, i.e. graphics processing units (GPUs). To this end, we extend our…
We present the results of gravitational direct $N$-body simulations using the commercial graphics processing units (GPU) NVIDIA Quadro FX1400 and GeForce 8800GTX, and compare the results with GRAPE-6Af special purpose hardware. The force…