8,455 research outputs found
An Efficient Cell List Implementation for Monte Carlo Simulation on GPUs
Maximizing the performance potential of the modern day GPU architecture
requires judicious utilization of available parallel resources. Although
dramatic reductions can often be obtained through straightforward mappings,
further performance improvements often require algorithmic redesigns to more
closely exploit the target architecture. In this paper, we focus on efficient
molecular simulations for the GPU and propose a novel cell list algorithm that
better utilizes its parallel resources. Our goal is an efficient GPU
implementation of large-scale Monte Carlo simulations for the grand canonical
ensemble. This is a particularly challenging application because there is
inherently less computation and parallelism than in similar applications with
molecular dynamics. Consistent with the results of prior researchers, our
simulation results show traditional cell list implementations for Monte Carlo
simulations of molecular systems offer effectively no performance improvement
for small systems [5, 14], even when porting to the GPU. However for larger
systems, the cell list implementation offers significant gains in performance.
Furthermore, our novel cell list approach results in better performance for all
problem sizes when compared with other GPU implementations with or without cell
lists.Comment: 30 page
A sparse octree gravitational N-body code that runs entirely on the GPU processor
We present parallel algorithms for constructing and traversing sparse octrees
on graphics processing units (GPUs). The algorithms are based on parallel-scan
and sort methods. To test the performance and feasibility, we implemented them
in CUDA in the form of a gravitational tree-code which completely runs on the
GPU.(The code is publicly available at:
http://castle.strw.leidenuniv.nl/software.html) The tree construction and
traverse algorithms are portable to many-core devices which have support for
CUDA or OpenCL programming languages. The gravitational tree-code outperforms
tuned CPU code during the tree-construction and shows a performance improvement
of more than a factor 20 overall, resulting in a processing rate of more than
2.8 million particles per second.Comment: Accepted version. Published in Journal of Computational Physics. 35
pages, 12 figures, single colum
A portable platform for accelerated PIC codes and its application to GPUs using OpenACC
We present a portable platform, called PIC_ENGINE, for accelerating
Particle-In-Cell (PIC) codes on heterogeneous many-core architectures such as
Graphic Processing Units (GPUs). The aim of this development is efficient
simulations on future exascale systems by allowing different parallelization
strategies depending on the application problem and the specific architecture.
To this end, this platform contains the basic steps of the PIC algorithm and
has been designed as a test bed for different algorithmic options and data
structures. Among the architectures that this engine can explore, particular
attention is given here to systems equipped with GPUs. The study demonstrates
that our portable PIC implementation based on the OpenACC programming model can
achieve performance closely matching theoretical predictions. Using the Cray
XC30 system, Piz Daint, at the Swiss National Supercomputing Centre (CSCS), we
show that PIC_ENGINE running on an NVIDIA Kepler K20X GPU can outperform the
one on an Intel Sandybridge 8-core CPU by a factor of 3.4
Multi-Architecture Monte-Carlo (MC) Simulation of Soft Coarse-Grained Polymeric Materials: SOft coarse grained Monte-carlo Acceleration (SOMA)
Multi-component polymer systems are important for the development of new
materials because of their ability to phase-separate or self-assemble into
nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction
with a soft, coarse-grained polymer model is an established technique to
investigate these soft-matter systems. Here we present an im- plementation of
this method: SOft coarse grained Monte-carlo Accelera- tion (SOMA). It is
suitable to simulate large system sizes with up to billions of particles, yet
versatile enough to study properties of different kinds of molecular
architectures and interactions. We achieve efficiency of the simulations
commissioning accelerators like GPUs on both workstations as well as
supercomputers. The implementa- tion remains flexible and maintainable because
of the implementation of the scientific programming language enhanced by
OpenACC pragmas for the accelerators. We present implementation details and
features of the program package, investigate the scalability of our
implementation SOMA, and discuss two applications, which cover system sizes
that are difficult to reach with other, common particle-based simulation
methods
Large-scale Ferrofluid Simulations on Graphics Processing Units
We present an approach to molecular-dynamics simulations of ferrofluids on
graphics processing units (GPUs). Our numerical scheme is based on a
GPU-oriented modification of the Barnes-Hut (BH) algorithm designed to increase
the parallelism of computations. For an ensemble consisting of one million of
ferromagnetic particles, the performance of the proposed algorithm on a Tesla
M2050 GPU demonstrated a computational-time speed-up of four order of magnitude
compared to the performance of the sequential All-Pairs (AP) algorithm on a
single-core CPU, and two order of magnitude compared to the performance of the
optimized AP algorithm on the GPU. The accuracy of the scheme is corroborated
by comparing the results of numerical simulations with theoretical predictions
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