相关论文: Effects of Easy Hybrid Parallelization with CUDA f…

We present a new implementation of the numerical integration of the classical, gravitational, N-body problem based on a high order Hermite's integration scheme with block time steps, with a direct evaluation of the particle-particle forces.…

In this paper we focus on the integration of high-performance numerical libraries in ab initio codes and the portability of performance and scalability. The target of our work is FLEUR, a software for electronic structure calculations…

Fitting complicated models to large datasets is a bottleneck of many analyses. We present GooFit, a library and tool for constructing arbitrarily-complex probability density functions (PDFs) to be evaluated on nVidia GPUs or on multicore…

This paper presents the benchmarking and scaling studies of a GPU accelerated three dimensional compressible magnetohydrodynamic code. The code is developed keeping an eye to explain the large and intermediate scale magnetic field…

Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…

The complex structure of interplanetary magnetic fields and their variability, due to solar activity, make it necessary to compute the Cosmic Ray (CR) modulation with numerical simulations. COde for a Speedy Monte Carlo (MC) Involving Cuda…

Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…

Lattice field theory (LFT) simulations underpin advances in classical statistical mechanics and quantum field theory, providing a unified computational framework across particle, nuclear, and condensed matter physics. However, the…

We study the motion of charged particles constrained to arbitrary two-dimensional curved surfaces but interacting in three-dimensional space via the Coulomb potential. To speed-up the interaction calculations, we use the parallel compute…

With the advent of high-performance computing techniques, the data for analysis has grown significantly. Here, graphic processing unit (GPU) based program kernels are discussed to exploit parallelism in the analysis codes specific to…

Quantum error correction is necessary to perform large-scale quantum computation, but requires extremely large overheads in both space and time. High-rate quantum low-density-parity-check (qLDPC) codes promise a route to reduce qubit…

The introduction of Intel(R) Xeon Phi(TM) coprocessors opened up new possibilities in development of highly parallel applications. The familiarity and flexibility of the architecture together with compiler support integrated into the Intel…

The 2-D discrete wavelet transform (DWT) can be found in the heart of many image-processing algorithms. Until recently, several studies have compared the performance of such transform on various shared-memory parallel architectures,…

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…

With recent developments in parallel supercomputing architecture, many core, multi-core, and GPU processors are now commonplace, resulting in more levels of parallelism, memory hierarchy, and programming complexity. It has been necessary to…

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…

GPUs are playing an increasingly important role in general-purpose computing. Many algorithms require synchronizations at different levels of granularity in a single GPU. Additionally, the emergence of dense GPU nodes also calls for…

While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…

We present an architecture-algorithm co-design study of the Optimistic Quantum Fourier Transform (OQFT) under a surface-code fault-tolerant execution model for reconfigurable neutral-atom hardware. Analyzing the OQFT structure, particularly…