3,684 research outputs found
Connected component identification and cluster update on GPU
Cluster identification tasks occur in a multitude of contexts in physics and
engineering such as, for instance, cluster algorithms for simulating spin
models, percolation simulations, segmentation problems in image processing, or
network analysis. While it has been shown that graphics processing units (GPUs)
can result in speedups of two to three orders of magnitude as compared to
serial codes on CPUs for the case of local and thus naturally parallelized
problems such as single-spin flip update simulations of spin models, the
situation is considerably more complicated for the non-local problem of cluster
or connected component identification. I discuss the suitability of different
approaches of parallelization of cluster labeling and cluster update algorithms
for calculations on GPU and compare to the performance of serial
implementations.Comment: 15 pages, 14 figures, one table, submitted to PR
Parametric Multi-Step Scheme for GPU-Accelerated Graph Decomposition into Strongly Connected Components
The problem of decomposing a directed graph into strongly connected components (SCCs) is a fundamental graph problem that is inherently present in many scientific and commercial applications. Clearly, there is a strong need for good high-performance, e.g., GPU-accelerated, algorithms to solve it. Unfortunately, among existing GPU-enabled algorithms to solve the problem, there is none that can be considered the best on every graph, disregarding the graph characteristics. Indeed, the choice of the right and most appropriate algorithm to be used is often left to inexperienced users. In this paper, we introduce a novel parametric multi-step scheme to evaluate existing GPU-accelerated algorithms for SCC decomposition in order to alleviate the burden of the choice and to help the user to identify which combination of existing techniques for SCC decomposition would fit an expected use case the most. We support our scheme with an extensive experimental evaluation that dissects correlations between the internal structure of GPU-based algorithms and their performance on various classes of graphs. The measurements confirm that there is no algorithm that would beat all other algorithms in the decomposition on all of the classes of graphs. Our contribution thus represents an important step towards an ultimate solution of automatically adjusted scheme for the GPU-accelerated SCC decomposition
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations
The molecular dynamics simulation package GROMACS runs efficiently on a wide
variety of hardware from commodity workstations to high performance computing
clusters. Hardware features are well exploited with a combination of SIMD,
multi-threading, and MPI-based SPMD/MPMD parallelism, while GPUs can be used as
accelerators to compute interactions offloaded from the CPU. Here we evaluate
which hardware produces trajectories with GROMACS 4.6 or 5.0 in the most
economical way. We have assembled and benchmarked compute nodes with various
CPU/GPU combinations to identify optimal compositions in terms of raw
trajectory production rate, performance-to-price ratio, energy efficiency, and
several other criteria. Though hardware prices are naturally subject to trends
and fluctuations, general tendencies are clearly visible. Adding any type of
GPU significantly boosts a node's simulation performance. For inexpensive
consumer-class GPUs this improvement equally reflects in the
performance-to-price ratio. Although memory issues in consumer-class GPUs could
pass unnoticed since these cards do not support ECC memory, unreliable GPUs can
be sorted out with memory checking tools. Apart from the obvious determinants
for cost-efficiency like hardware expenses and raw performance, the energy
consumption of a node is a major cost factor. Over the typical hardware
lifetime until replacement of a few years, the costs for electrical power and
cooling can become larger than the costs of the hardware itself. Taking that
into account, nodes with a well-balanced ratio of CPU and consumer-class GPU
resources produce the maximum amount of GROMACS trajectory over their lifetime
Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond
In this and a set of companion whitepapers, the USQCD Collaboration lays out
a program of science and computing for lattice gauge theory. These whitepapers
describe how calculation using lattice QCD (and other gauge theories) can aid
the interpretation of ongoing and upcoming experiments in particle and nuclear
physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers
From Physics Model to Results: An Optimizing Framework for Cross-Architecture Code Generation
Starting from a high-level problem description in terms of partial
differential equations using abstract tensor notation, the Chemora framework
discretizes, optimizes, and generates complete high performance codes for a
wide range of compute architectures. Chemora extends the capabilities of
Cactus, facilitating the usage of large-scale CPU/GPU systems in an efficient
manner for complex applications, without low-level code tuning. Chemora
achieves parallelism through MPI and multi-threading, combining OpenMP and
CUDA. Optimizations include high-level code transformations, efficient loop
traversal strategies, dynamically selected data and instruction cache usage
strategies, and JIT compilation of GPU code tailored to the problem
characteristics. The discretization is based on higher-order finite differences
on multi-block domains. Chemora's capabilities are demonstrated by simulations
of black hole collisions. This problem provides an acid test of the framework,
as the Einstein equations contain hundreds of variables and thousands of terms.Comment: 18 pages, 4 figures, accepted for publication in Scientific
Programmin
High performance graph analysis on parallel architectures
PhD ThesisOver the last decade pharmacology has been developing computational
methods to enhance drug development and testing. A computational
method called network pharmacology uses graph analysis
tools to determine protein target sets that can lead on better targeted
drugs for diseases as Cancer. One promising area of network-based
pharmacology is the detection of protein groups that can produce
better e ects if they are targeted together by drugs. However, the
e cient prediction of such protein combinations is still a bottleneck
in the area of computational biology.
The computational burden of the algorithms used by such protein
prediction strategies to characterise the importance of such proteins
consists an additional challenge for the eld of network pharmacology.
Such computationally expensive graph algorithms as the all pairs
shortest path (APSP) computation can a ect the overall drug discovery
process as needed network analysis results cannot be given on
time. An ideal solution for these highly intensive computations could
be the use of super-computing. However, graph algorithms have datadriven
computation dictated by the structure of the graph and this
can lead to low compute capacity utilisation with execution times
dominated by memory latency.
Therefore, this thesis seeks optimised solutions for the real-world
graph problems of critical node detection and e ectiveness characterisation
emerged from the collaboration with a pioneer company in the
eld of network pharmacology as part of a Knowledge Transfer Partnership
(KTP) / Secondment (KTS). In particular, we examine how
genetic algorithms could bene t the prediction of protein complexes
where their removal could produce a more e ective 'druggable' impact.
Furthermore, we investigate how the problem of all pairs shortest
path (APSP) computation can be bene ted by the use of emerging
parallel hardware architectures as GPU- and FPGA- desktop-based
accelerators.
In particular, we address the problem of critical node detection with
the development of a heuristic search method. It is based on a genetic
algorithm that computes optimised node combinations where their removal
causes greater impact than common impact analysis strategies.
Furthermore, we design a general pattern for parallel network analysis
on multi-core architectures that considers graph's embedded properties.
It is a divide and conquer approach that decomposes a graph
into smaller subgraphs based on its strongly connected components
and computes the all pairs shortest paths concurrently on GPU. Furthermore,
we use linear algebra to design an APSP approach based
on the BFS algorithm. We use algebraic expressions to transform the
problem of path computation to multiple independent matrix-vector
multiplications that are executed concurrently on FPGA. Finally, we
analyse how the optimised solutions of perturbation analysis and parallel
graph processing provided in this thesis will impact the drug
discovery process.This research was part of a Knowledge Transfer Partnership (KTP)
and Knowledge Transfer Secondment (KTS) between e-therapeutics
PLC and Newcastle University. It was supported as a collaborative
project by e-therapeutics PLC and Technology Strategy boar
Analysing the Performance of GPU Hash Tables for State Space Exploration
In the past few years, General Purpose Graphics Processors (GPUs) have been
used to significantly speed up numerous applications. One of the areas in which
GPUs have recently led to a significant speed-up is model checking. In model
checking, state spaces, i.e., large directed graphs, are explored to verify
whether models satisfy desirable properties. GPUexplore is a GPU-based model
checker that uses a hash table to efficiently keep track of already explored
states. As a large number of states is discovered and stored during such an
exploration, the hash table should be able to quickly handle many inserts and
queries concurrently. In this paper, we experimentally compare two different
hash tables optimised for the GPU, one being the GPUexplore hash table, and the
other using Cuckoo hashing. We compare the performance of both hash tables
using random and non-random data obtained from model checking experiments, to
analyse the applicability of the two hash tables for state space exploration.
We conclude that Cuckoo hashing is three times faster than GPUexplore hashing
for random data, and that Cuckoo hashing is five to nine times faster for
non-random data. This suggests great potential to further speed up GPUexplore
in the near future.Comment: In Proceedings GaM 2017, arXiv:1712.0834
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
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
- …