5,919 research outputs found
Mixing multi-core CPUs and GPUs for scientific simulation software
Recent technological and economic developments have led to widespread availability of
multi-core CPUs and specialist accelerator processors such as graphical processing units
(GPUs). The accelerated computational performance possible from these devices can be very
high for some applications paradigms. Software languages and systems such as NVIDIA's
CUDA and Khronos consortium's open compute language (OpenCL) support a number of
individual parallel application programming paradigms. To scale up the performance of some
complex systems simulations, a hybrid of multi-core CPUs for coarse-grained parallelism and
very many core GPUs for data parallelism is necessary. We describe our use of hybrid applica-
tions using threading approaches and multi-core CPUs to control independent GPU devices.
We present speed-up data and discuss multi-threading software issues for the applications
level programmer and o er some suggested areas for language development and integration
between coarse-grained and ne-grained multi-thread systems. We discuss results from three
common simulation algorithmic areas including: partial di erential equations; graph cluster
metric calculations and random number generation. We report on programming experiences
and selected performance for these algorithms on: single and multiple GPUs; multi-core CPUs;
a CellBE; and using OpenCL. We discuss programmer usability issues and the outlook and
trends in multi-core programming for scienti c applications developers
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
Task-based adaptive multiresolution for time-space multi-scale reaction-diffusion systems on multi-core architectures
A new solver featuring time-space adaptation and error control has been
recently introduced to tackle the numerical solution of stiff
reaction-diffusion systems. Based on operator splitting, finite volume adaptive
multiresolution and high order time integrators with specific stability
properties for each operator, this strategy yields high computational
efficiency for large multidimensional computations on standard architectures
such as powerful workstations. However, the data structure of the original
implementation, based on trees of pointers, provides limited opportunities for
efficiency enhancements, while posing serious challenges in terms of parallel
programming and load balancing. The present contribution proposes a new
implementation of the whole set of numerical methods including Radau5 and
ROCK4, relying on a fully different data structure together with the use of a
specific library, TBB, for shared-memory, task-based parallelism with
work-stealing. The performance of our implementation is assessed in a series of
test-cases of increasing difficulty in two and three dimensions on multi-core
and many-core architectures, demonstrating high scalability
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