Related papers: GPU-accelerated large-scale quantum molecular dyna…
Quasiparticle self-consistent many-body perturbation theory (MBPT) methods that update both eigenvalues and eigenvectors can calculate the excited-state properties of molecular systems without depending on the choice of starting points.…
We report a novel application of graphics processing units (GPUs) for the purpose of accelerating the search pipelines for gravitational waves from coalescing binaries of compact objects. A speed-up of 16 fold has been achieved compared…
We report on our implementation of the RHMC algorithm for the simulation of lattice QCD with two staggered flavors on Graphics Processing Units, using the NVIDIA CUDA programming language. The main feature of our code is that the GPU is not…
Graphic Processing Units (GPUs) are getting increasingly important as target architectures in scientific High Performance Computing (HPC). NVIDIA established CUDA as a parallel computing architecture controlling and making use of the…
This paper introduces novel method of simulation of lipid biomembranes based on Metropolis Hastings algorithm and Graphic Processing Unit computational power. Method gives up to 55 times computational boost in comparison to classical…
In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM…
Driven by deep learning, there has been a surge of specialized processors for matrix multiplication, referred to as TensorCore Units (TCUs). These TCUs are capable of performing matrix multiplications on small matrices (usually 4x4 or…
The Cellular Potts Model (CPM) is a widely used simulation paradigm for systems of interacting cells that has been used to study scenarios ranging from plant development to morphogenesis, tumour growth and cell migration. Despite their wide…
We demonstrate a GPU-accelerated nested sampling framework for efficient high-dimensional Bayesian inference in cosmology. Using JAX-based neural emulators and likelihoods for cosmic microwave background and cosmic shear analyses, our…
We present a MATLAB-based framework for two- and three-dimensional fast Fourier transforms on multiple GPUs for large-scale numerical simulations using the pseudo-spectral Fourier method. The software implements two complementary multi-GPU…
Simulating Clifford and near-Clifford circuits using the extended stabilizer formalism has become increasingly popular, particularly in quantum error correction. Compared to the state-vector approach, the extended stabilizer formalism can…
This paper proposes a GPU-accelerated optimization framework for collision avoidance problems where the controlled objects and the obstacles can be modeled as the finite union of convex polyhedra. A novel collision avoidance constraint is…
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…
It has been widely accepted that Graphics Processing Units (GPU) is one of promising schemes for encryption acceleration, in particular, the support of complex mathematical calculations such as integer and logical operations makes the…
With large-scale Integral Field Spectroscopy (IFS) surveys of thousands of galaxies currently under-way or planned, the astronomical community is in need of methods, techniques and tools that will allow the analysis of huge amounts of data.…
High-speed chemically active flows present significant computational challenges due to their disparate space and time scales, where stiff chemistry often dominates simulation time. While modern supercomputing scientific codes achieve…
One of application that needs high performance computing resources is molecular d ynamic. There is some software available that perform molecular dynamic, one of these is a well known GROMACS. Our previous experiment simulating molecular…
Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics processing unit molecular dynamics (GPUMD) package, featuring the…
This study presents a reconstruction of the Gaussian Beam Tracing solution using CUDA, with a particular focus on the utilisation of GPU acceleration as a means of overcoming the performance limitations of traditional CPU algorithms in…
Graphical processing units (GPUs) promise to revolutionize scientific computing in the near future. Already, they allow almost real-time integration of simplified numerical models of cardiac tissue dynamics. However, the integration methods…