Related papers: Acceleration of a QM/MM-QMC simulation using GPU
GPU has a significantly higher performance in single-precision computing than that of double precision. Hence, it is important to take a maximal advantage of the single precision in the CG inverter, using the mixed precision method. We have…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…
We accelerated an {\it ab-initio} QMC electronic structure calculation by using GPGPU. The bottleneck of the calculation for extended solid systems is replaced by CUDA-GPGPU subroutine kernels which build up spline basis set expansions of…
We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…
A finite-difference Micromagnetic simulation code written in MATLAB is presented with Graphics Processing Unit (GPU) acceleration. The high performance of Graphics Processing Unit (GPU) is demonstrated compared to a typical Central…
We provide a preliminary study on utilizing GPU (Graphics Processing Unit) to accelerate computation for three simulation optimization tasks with either first-order or second-order algorithms. Compared to the implementation using only CPU…
The Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a…
The conservative Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries has six integrals of motion including the total energy, the total angular momentum and the constant unit lengths of spins. The manifold correction…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…
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…
Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…
Extensions to the C++ implementation of the QCD Data Parallel Interface are provided enabling acceleration of expression evaluation on NVIDIA GPUs. Single expressions are off-loaded to the device memory and execution domain leveraging the…
We outline how auxiliary-field quantum Monte Carlo (AFQMC) can leverage graphical processing units (GPUs) to accelerate the simulation of solid state sytems. By exploiting conservation of crystal momentum in the one- and two-electron…
This paper presents a Graphics Processing Units (GPUs) acceleration method of an iterative scheme for gas-kinetic model equations. Unlike the previous GPU parallelization of explicit kinetic schemes, this work features a fast converging…
Magnetohydrodynamic (MHD) simulations based on the ideal MHD equations have become a powerful tool for modeling phenomena in a wide range of applications including laboratory, astrophysical, and space plasmas. In general, high-resolution…
Classical molecular dynamics (MD) simulations are important tools in life and material sciences since they allow studying chemical and biological processes in detail. However, the inherent scalability problem of particle-particle…
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…
We present a scheme for the parallelization of quantum Monte Carlo on graphical processing units, focusing on bosonic systems and variational Monte Carlo. We use asynchronous execution schemes with shared memory persistence, and obtain an…
We present a GPU-accelerated cosmological simulation code, PhotoNs-GPU, based on algorithm of Particle Mesh Fast Multipole Method (PM-FMM), and focus on the GPU utilization and optimization. A proper interpolated method for truncated…
Strong gravitational lensing is a powerful probe of cosmology and the dark matter distribution. Efficient lensing software is already a necessity to fully use its potential and the performance demands will only increase with the upcoming…