5,911 research outputs found
A GPU-based hyperbolic SVD algorithm
A one-sided Jacobi hyperbolic singular value decomposition (HSVD) algorithm,
using a massively parallel graphics processing unit (GPU), is developed. The
algorithm also serves as the final stage of solving a symmetric indefinite
eigenvalue problem. Numerical testing demonstrates the gains in speed and
accuracy over sequential and MPI-parallelized variants of similar Jacobi-type
HSVD algorithms. Finally, possibilities of hybrid CPU--GPU parallelism are
discussed.Comment: Accepted for publication in BIT Numerical Mathematic
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS
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 supercomputers in the world. Here, we describe some of the ways we have
been able to realize this through the use of parallelization on all levels,
combined with a constant focus on absolute performance. Release 4.6 of GROMACS
uses SIMD acceleration on a wide range of architectures, GPU offloading
acceleration, and both OpenMP and MPI parallelism within and between nodes,
respectively. The recent work on acceleration made it necessary to revisit the
fundamental algorithms of molecular simulation, including the concept of
neighborsearching, and we discuss the present and future challenges we see for
exascale simulation - in particular a very fine-grained task parallelism. We
also discuss the software management, code peer review and continuous
integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin
Solving the Klein-Gordon equation using Fourier spectral methods: A benchmark test for computer performance
The cubic Klein-Gordon equation is a simple but non-trivial partial
differential equation whose numerical solution has the main building blocks
required for the solution of many other partial differential equations. In this
study, the library 2DECOMP&FFT is used in a Fourier spectral scheme to solve
the Klein-Gordon equation and strong scaling of the code is examined on
thirteen different machines for a problem size of 512^3. The results are useful
in assessing likely performance of other parallel fast Fourier transform based
programs for solving partial differential equations. The problem is chosen to
be large enough to solve on a workstation, yet also of interest to solve
quickly on a supercomputer, in particular for parametric studies. Unlike other
high performance computing benchmarks, for this problem size, the time to
solution will not be improved by simply building a bigger supercomputer.Comment: 10 page
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