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The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure…
We present Graphite, a GPU-accelerated nonlinear least squares graph optimization framework. It provides a CUDA C++ interface to enable the sharing of code between a real-time application, such as a SLAM system, and its optimization tasks.…
We describe a high-performance implementation of the lattice Boltzmann method (LBM) for sparse 3D geometries on graphic processors (GPU). The main contribution of this work is a data layout that allows to minimise the number of redundant…
We adopt CUDA-capable Graphic Processing Units (GPUs) for Landau, Coulomb and maximally Abelian gauge fixing in 3+1 dimensional SU(3) and SU(2) lattice gauge field theories. A combination of simulated annealing and overrelaxation is used to…
This paper describes a massively parallel code for a state-of-the art thermal lattice- Boltzmann method. Our code has been carefully optimized for performance on one GPU and to have a good scaling behavior extending to a large number of…
Algorithms for finding minimum or bounded vertex covers in graphs use a branch-and-reduce strategy, which involves exploring a highly imbalanced search tree. Prior GPU solutions assign different thread blocks to different sub-trees, while…
This study explores the use of automatic BLAS offloading and INT8-based emulation for accelerating traditional HPC workloads on modern GPU architectures. Through the use of low-bitwidth integer units and cache-coherent Unified Memory…
Current GPU-accelerated supercomputers promise to enable large-scale simulations of turbulent flows. Lattice Boltzmann Methods (LBM) are particularly well-suited to fulfilling this promise due to their intrinsic compatibility with highly…
This paper highlights first steps towards enabling graphics processing unit (GPU) acceleration of the task-parallel smoothed particle hydrodynamics (SPH) solver SWIFT. Novel combinations of algorithms are presented, enabling SWIFT to…
Sampling from a categorical distribution is mathematically simple, but in large-vocabulary decoding, it often triggers extra memory traffic and extra kernels after the LM head. We present FlashSampling, an exact sampling primitive that…
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.…
Generating Knowledge Graph (KG) embeddings at web scale remains challenging. Among existing techniques, RDF2vec combines effectiveness with strong scalability. We present gpuRDF2vec, an open source library that harnesses modern GPUs and…
In this paper, we uncover the hidden potential of Diffusion Transformers (DiTs) to significantly enhance generative tasks. Through an in-depth analysis of the denoising process, we demonstrate that introducing a single learned scaling…
The Lattice Boltzmann method (LBM) for solving fluid flow is naturally well suited to an efficient implementation for massively parallel computing, due to the prevalence of local operations in the algorithm. This paper presents and analyses…
We present $\texttt{SIMULATeQCD}$, HotQCD's software for performing lattice QCD calculations on GPUs. Started in late 2017 and intended as a full replacement of the previous single GPU lattice QCD code used by the HotQCD collaboration, our…
The goal of this work is to parallelize the multistep scheme for the numerical approximation of the backward stochastic differential equations (BSDEs) in order to achieve both, a high accuracy and a reduction of the computation time as…
Heterogeneous computing environments combining CPU and GPU resources provide a great boost to large-scale scientific computing applications. Code generation utilities that partition the work into CPU and GPU tasks while considering data…
We implement a quantum optimal control algorithm based on automatic differentiation and harness the acceleration afforded by graphics processing units (GPUs). Automatic differentiation allows us to specify advanced optimization criteria and…
We present a finite difference numerical algorithm for solving two dimensional spatially homogeneous Boltzmann transport equation which describes electron transport in a semiconductor superlattice subject to crossed time dependent electric…
Autoregressive decoding limits the efficiency of transformers for Machine Translation (MT). The community proposed specific network architectures and learning-based methods to solve this issue, which are expensive and require changes to the…