相关论文: HOOMD-blue: A Python package for high-performance …
We present VegasFlow, a new software for fast evaluation of high dimensional integrals based on Monte Carlo integration techniques designed for platforms with hardware accelerators. The growing complexity of calculations and simulations in…
In this proceedings we present MadFlow, a new framework for the automation of Monte Carlo (MC) simulation on graphics processing units (GPU) for particle physics processes. In order to automate MC simulation for a generic number of…
We present how we ported the Hybrid Monte Carlo implementation in the tmLQCD software suite to GPUs through offloading its most expensive parts to the QUDA library. We discuss our motivations and some of the technical challenges that we…
Hyperdimensional Computing (HDC), a technique inspired by cognitive models of computation, has been proposed as an efficient and robust alternative basis for machine learning. HDC programs are often manually written in low-level and target…
We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields.…
Recent advancements in parallel simulation and successful robotic applications are spurring a resurgence in sampling-based model predictive control. To build on this progress, however, the robotics community needs common tooling for…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput calculations combined with TurboRVB [K. Nakano et al. J.…
The special computational challenges of simulating 3-D hydrodynamics in deep stellar interiors are discussed, and numerical algorithmic responses described. Results of recent simulations carried out at scale on the NSF's Blue Waters machine…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
In this work is presented the software OGCOSMO. This program was written using high level design methodology (HLDM), that is based on the use of very high level (VHL) programing language as main, and the use of the intermediate level (IL)…
We present pyroomacoustics, a software package aimed at the rapid development and testing of audio array processing algorithms. The content of the package can be divided into three main components: an intuitive Python object-oriented…
We have developed a Python package ZMCintegral for multi-dimensional Monte Carlo integration on multiple Graphics Processing Units(GPUs). The package employs a stratified sampling and heuristic tree search algorithm. We have built three…
With the LHC continuing to collect more data and experimental analyses becoming increasingly complex, tools to efficiently develop and execute these analyses are essential. The bamboo framework defines a domain-specific language, embedded…
GPUs are popular devices for accelerating scientific calculations. However, as GPU code is usually written in low-level languages, it breaks the abstractions of high-level languages popular with scientific programmers. To overcome this, we…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest…
The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…
The high arithmetic performance and intrinsic parallelism of recent graphical processing units (GPUs) can offer a technological edge for molecular dynamics simulations. ACEMD is a production-class bio-molecular dynamics (MD) simulation…
Recent advances in machine learning (ML) have accelerated progress in calibrating and operating quantum dot (QD) devices. However, most ML approaches rely on access to large, representative datasets designed to capture the full spectrum of…