2,007 research outputs found
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
SPH-EXA: Enhancing the Scalability of SPH codes Via an Exascale-Ready SPH Mini-App
Numerical simulations of fluids in astrophysics and computational fluid
dynamics (CFD) are among the most computationally-demanding calculations, in
terms of sustained floating-point operations per second, or FLOP/s. It is
expected that these numerical simulations will significantly benefit from the
future Exascale computing infrastructures, that will perform 10^18 FLOP/s. The
performance of the SPH codes is, in general, adversely impacted by several
factors, such as multiple time-stepping, long-range interactions, and/or
boundary conditions. In this work an extensive study of three SPH
implementations SPHYNX, ChaNGa, and XXX is performed, to gain insights and to
expose any limitations and characteristics of the codes. These codes are the
starting point of an interdisciplinary co-design project, SPH-EXA, for the
development of an Exascale-ready SPH mini-app. We implemented a rotating square
patch as a joint test simulation for the three SPH codes and analyzed their
performance on a modern HPC system, Piz Daint. The performance profiling and
scalability analysis conducted on the three parent codes allowed to expose
their performance issues, such as load imbalance, both in MPI and OpenMP.
Two-level load balancing has been successfully applied to SPHYNX to overcome
its load imbalance. The performance analysis shapes and drives the design of
the SPH-EXA mini-app towards the use of efficient parallelization methods,
fault-tolerance mechanisms, and load balancing approaches.Comment: arXiv admin note: substantial text overlap with arXiv:1809.0801
A compiler extension for parallelizing arrays automatically on the cell heterogeneous processor
This paper describes the approaches taken to extend an array
programming language compiler using a Virtual SIMD Machine (VSM)
model for parallelizing array operations on Cell Broadband Engine heterogeneous
machine. This development is part of ongoing work at the
University of Glasgow for developing array compilers that are beneficial
for applications in many areas such as graphics, multimedia, image processing
and scientific computation. Our extended compiler, which is built
upon the VSM interface, eases the parallelization processes by allowing
automatic parallelisation without the need for any annotations or process
directives. The preliminary results demonstrate significant improvement
especially on data-intensive applications
DPP-PMRF: Rethinking Optimization for a Probabilistic Graphical Model Using Data-Parallel Primitives
We present a new parallel algorithm for probabilistic graphical model
optimization. The algorithm relies on data-parallel primitives (DPPs), which
provide portable performance over hardware architecture. We evaluate results on
CPUs and GPUs for an image segmentation problem. Compared to a serial baseline,
we observe runtime speedups of up to 13X (CPU) and 44X (GPU). We also compare
our performance to a reference, OpenMP-based algorithm, and find speedups of up
to 7X (CPU).Comment: LDAV 2018, October 201
DISPATCH: A Numerical Simulation Framework for the Exa-scale Era. I. Fundamentals
We introduce a high-performance simulation framework that permits the
semi-independent, task-based solution of sets of partial differential
equations, typically manifesting as updates to a collection of `patches' in
space-time. A hybrid MPI/OpenMP execution model is adopted, where work tasks
are controlled by a rank-local `dispatcher' which selects, from a set of tasks
generally much larger than the number of physical cores (or hardware threads),
tasks that are ready for updating. The definition of a task can vary, for
example, with some solving the equations of ideal magnetohydrodynamics (MHD),
others non-ideal MHD, radiative transfer, or particle motion, and yet others
applying particle-in-cell (PIC) methods. Tasks do not have to be grid-based,
while tasks that are, may use either Cartesian or orthogonal curvilinear
meshes. Patches may be stationary or moving. Mesh refinement can be static or
dynamic. A feature of decisive importance for the overall performance of the
framework is that time steps are determined and applied locally; this allows
potentially large reductions in the total number of updates required in cases
when the signal speed varies greatly across the computational domain, and
therefore a corresponding reduction in computing time. Another feature is a
load balancing algorithm that operates `locally' and aims to simultaneously
minimise load and communication imbalance. The framework generally relies on
already existing solvers, whose performance is augmented when run under the
framework, due to more efficient cache usage, vectorisation, local
time-stepping, plus near-linear and, in principle, unlimited OpenMP and MPI
scaling.Comment: 17 pages, 8 figures. Accepted by MNRA
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