3,935 research outputs found
Hierarchical Dynamic Loop Self-Scheduling on Distributed-Memory Systems Using an MPI+MPI Approach
Computationally-intensive loops are the primary source of parallelism in
scientific applications. Such loops are often irregular and a balanced
execution of their loop iterations is critical for achieving high performance.
However, several factors may lead to an imbalanced load execution, such as
problem characteristics, algorithmic, and systemic variations. Dynamic loop
self-scheduling (DLS) techniques are devised to mitigate these factors, and
consequently, improve application performance. On distributed-memory systems,
DLS techniques can be implemented using a hierarchical master-worker execution
model and are, therefore, called hierarchical DLS techniques. These techniques
self-schedule loop iterations at two levels of hardware parallelism: across and
within compute nodes. Hybrid programming approaches that combine the message
passing interface (MPI) with open multi-processing (OpenMP) dominate the
implementation of hierarchical DLS techniques. The MPI-3 standard includes the
feature of sharing memory regions among MPI processes. This feature introduced
the MPI+MPI approach that simplifies the implementation of parallel scientific
applications. The present work designs and implements hierarchical DLS
techniques by exploiting the MPI+MPI approach. Four well-known DLS techniques
are considered in the evaluation proposed herein. The results indicate certain
performance advantages of the proposed approach compared to the hybrid
MPI+OpenMP approach
Hierarchical Parallelisation of Functional Renormalisation Group Calculations -- hp-fRG
The functional renormalisation group (fRG) has evolved into a versatile tool
in condensed matter theory for studying important aspects of correlated
electron systems. Practical applications of the method often involve a high
numerical effort, motivating the question in how far High Performance Computing
(HPC) can leverage the approach. In this work we report on a multi-level
parallelisation of the underlying computational machinery and show that this
can speed up the code by several orders of magnitude. This in turn can extend
the applicability of the method to otherwise inaccessible cases. We exploit
three levels of parallelisation: Distributed computing by means of Message
Passing (MPI), shared-memory computing using OpenMP, and vectorisation by means
of SIMD units (single-instruction-multiple-data). Results are provided for two
distinct High Performance Computing (HPC) platforms, namely the IBM-based
BlueGene/Q system JUQUEEN and an Intel Sandy-Bridge-based development cluster.
We discuss how certain issues and obstacles were overcome in the course of
adapting the code. Most importantly, we conclude that this vast improvement can
actually be accomplished by introducing only moderate changes to the code, such
that this strategy may serve as a guideline for other researcher to likewise
improve the efficiency of their codes
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
An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor
Modern OpenMP threading techniques are used to convert the MPI-only
Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two
separate implementations that differ by the sharing or replication of key data
structures among threads are considered, density and Fock matrices. All
implementations are benchmarked on a super-computer of 3,000 Intel Xeon Phi
processors. With 64 cores per processor, scaling numbers are reported on up to
192,000 cores. The hybrid MPI/OpenMP implementation reduces the memory
footprint by approximately 200 times compared to the legacy code. The
MPI/OpenMP code was shown to run up to six times faster than the original for a
range of molecular system sizes.Comment: SC17 conference paper, 12 pages, 7 figure
Hybrid-parallel sparse matrix-vector multiplication with explicit communication overlap on current multicore-based systems
We evaluate optimized parallel sparse matrix-vector operations for several
representative application areas on widespread multicore-based cluster
configurations. First the single-socket baseline performance is analyzed and
modeled with respect to basic architectural properties of standard multicore
chips. Beyond the single node, the performance of parallel sparse matrix-vector
operations is often limited by communication overhead. Starting from the
observation that nonblocking MPI is not able to hide communication cost using
standard MPI implementations, we demonstrate that explicit overlap of
communication and computation can be achieved by using a dedicated
communication thread, which may run on a virtual core. Moreover we identify
performance benefits of hybrid MPI/OpenMP programming due to improved load
balancing even without explicit communication overlap. We compare performance
results for pure MPI, the widely used "vector-like" hybrid programming
strategies, and explicit overlap on a modern multicore-based cluster and a Cray
XE6 system.Comment: 16 pages, 10 figure
NBODY6++GPU: Ready for the gravitational million-body problem
Accurate direct -body simulations help to obtain detailed information
about the dynamical evolution of star clusters. They also enable comparisons
with analytical models and Fokker-Planck or Monte-Carlo methods. NBODY6 is a
well-known direct -body code for star clusters, and NBODY6++ is the extended
version designed for large particle number simulations by supercomputers. We
present NBODY6++GPU, an optimized version of NBODY6++ with hybrid
parallelization methods (MPI, GPU, OpenMP, and AVX/SSE) to accelerate large
direct -body simulations, and in particular to solve the million-body
problem. We discuss the new features of the NBODY6++GPU code, benchmarks, as
well as the first results from a simulation of a realistic globular cluster
initially containing a million particles. For million-body simulations,
NBODY6++GPU is times faster than NBODY6 with 320 CPU cores and 32
NVIDIA K20X GPUs. With this computing cluster specification, the simulations of
million-body globular clusters including primordial binaries require
about an hour per half-mass crossing time.Comment: 13 pages, 9 figures, 3 table
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