1,221 research outputs found
A review of High Performance Computing foundations for scientists
The increase of existing computational capabilities has made simulation
emerge as a third discipline of Science, lying midway between experimental and
purely theoretical branches [1, 2]. Simulation enables the evaluation of
quantities which otherwise would not be accessible, helps to improve
experiments and provides new insights on systems which are analysed [3-6].
Knowing the fundamentals of computation can be very useful for scientists, for
it can help them to improve the performance of their theoretical models and
simulations. This review includes some technical essentials that can be useful
to this end, and it is devised as a complement for researchers whose education
is focused on scientific issues and not on technological respects. In this
document we attempt to discuss the fundamentals of High Performance Computing
(HPC) [7] in a way which is easy to understand without much previous
background. We sketch the way standard computers and supercomputers work, as
well as discuss distributed computing and discuss essential aspects to take
into account when running scientific calculations in computers.Comment: 33 page
QPACE 2 and Domain Decomposition on the Intel Xeon Phi
We give an overview of QPACE 2, which is a custom-designed supercomputer
based on Intel Xeon Phi processors, developed in a collaboration of Regensburg
University and Eurotech. We give some general recommendations for how to write
high-performance code for the Xeon Phi and then discuss our implementation of a
domain-decomposition-based solver and present a number of benchmarks.Comment: plenary talk at Lattice 2014, to appear in the conference proceedings
PoS(LATTICE2014), 15 pages, 9 figure
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
Evaluating kernels on Xeon Phi to accelerate Gysela application
This work describes the challenges presented by porting parts ofthe Gysela
code to the Intel Xeon Phi coprocessor, as well as techniques used for
optimization, vectorization and tuning that can be applied to other
applications. We evaluate the performance of somegeneric micro-benchmark on Phi
versus Intel Sandy Bridge. Several interpolation kernels useful for the Gysela
application are analyzed and the performance are shown. Some memory-bound and
compute-bound kernels are accelerated by a factor 2 on the Phi device compared
to Sandy architecture. Nevertheless, it is hard, if not impossible, to reach a
large fraction of the peek performance on the Phi device,especially for
real-life applications as Gysela. A collateral benefit of this optimization and
tuning work is that the execution time of Gysela (using 4D advections) has
decreased on a standard architecture such as Intel Sandy Bridge.Comment: submitted to ESAIM proceedings for CEMRACS 2014 summer school version
reviewe
Multicore-optimized wavefront diamond blocking for optimizing stencil updates
The importance of stencil-based algorithms in computational science has
focused attention on optimized parallel implementations for multilevel
cache-based processors. Temporal blocking schemes leverage the large bandwidth
and low latency of caches to accelerate stencil updates and approach
theoretical peak performance. A key ingredient is the reduction of data traffic
across slow data paths, especially the main memory interface. In this work we
combine the ideas of multi-core wavefront temporal blocking and diamond tiling
to arrive at stencil update schemes that show large reductions in memory
pressure compared to existing approaches. The resulting schemes show
performance advantages in bandwidth-starved situations, which are exacerbated
by the high bytes per lattice update case of variable coefficients. Our thread
groups concept provides a controllable trade-off between concurrency and memory
usage, shifting the pressure between the memory interface and the CPU. We
present performance results on a contemporary Intel processor
Computational Physics on Graphics Processing Units
The use of graphics processing units for scientific computations is an
emerging strategy that can significantly speed up various different algorithms.
In this review, we discuss advances made in the field of computational physics,
focusing on classical molecular dynamics, and on quantum simulations for
electronic structure calculations using the density functional theory, wave
function techniques, and quantum field theory.Comment: Proceedings of the 11th International Conference, PARA 2012,
Helsinki, Finland, June 10-13, 201
A Sparse SCF algorithm and its parallel implementation: Application to DFTB
We present an algorithm and its parallel implementation for solving a self
consistent problem as encountered in Hartree Fock or Density Functional Theory.
The algorithm takes advantage of the sparsity of matrices through the use of
local molecular orbitals. The implementation allows to exploit efficiently
modern symmetric multiprocessing (SMP) computer architectures. As a first
application, the algorithm is used within the density functional based tight
binding method, for which most of the computational time is spent in the linear
algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that
with this algorithm (i) single point calculations on very large systems
(millions of atoms) can be performed on large SMP machines (ii) calculations
involving intermediate size systems (1~000--100~000 atoms) are also strongly
accelerated and can run efficiently on standard servers (iii) the error on the
total energy due to the use of a cut-off in the molecular orbital coefficients
can be controlled such that it remains smaller than the SCF convergence
criterion.Comment: 13 pages, 11 figure
Lattice QCD based on OpenCL
We present an OpenCL-based Lattice QCD application using a heatbath algorithm
for the pure gauge case and Wilson fermions in the twisted mass formulation.
The implementation is platform independent and can be used on AMD or NVIDIA
GPUs, as well as on classical CPUs. On the AMD Radeon HD 5870 our double
precision dslash implementation performs at 60 GFLOPS over a wide range of
lattice sizes. The hybrid Monte-Carlo presented reaches a speedup of four over
the reference code running on a server CPU.Comment: 19 pages, 11 figure
Parallel Implementation of the PHOENIX Generalized Stellar Atmosphere Program
We describe the parallel implementation of our generalized stellar atmosphere
and NLTE radiative transfer computer program PHOENIX. We discuss the parallel
algorithms we have developed for radiative transfer, spectral line opacity, and
NLTE opacity and rate calculations. Our implementation uses a MIMD design based
on a relatively small number of MPI library calls. We report the results of
test calculations on a number of different parallel computers and discuss the
results of scalability tests.Comment: To appear in ApJ, 1997, vol 483. LaTeX, 34 pages, 3 Figures, uses
AASTeX macros and styles natbib.sty, and psfig.st
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