4,175 research outputs found
A Taxonomy of Workflow Management Systems for Grid Computing
With the advent of Grid and application technologies, scientists and
engineers are building more and more complex applications to manage and process
large data sets, and execute scientific experiments on distributed resources.
Such application scenarios require means for composing and executing complex
workflows. Therefore, many efforts have been made towards the development of
workflow management systems for Grid computing. In this paper, we propose a
taxonomy that characterizes and classifies various approaches for building and
executing workflows on Grids. We also survey several representative Grid
workflow systems developed by various projects world-wide to demonstrate the
comprehensiveness of the taxonomy. The taxonomy not only highlights the design
and engineering similarities and differences of state-of-the-art in Grid
workflow systems, but also identifies the areas that need further research.Comment: 29 pages, 15 figure
High-Performance Cloud Computing: A View of Scientific Applications
Scientific computing often requires the availability of a massive number of
computers for performing large scale experiments. Traditionally, these needs
have been addressed by using high-performance computing solutions and installed
facilities such as clusters and super computers, which are difficult to setup,
maintain, and operate. Cloud computing provides scientists with a completely
new model of utilizing the computing infrastructure. Compute resources, storage
resources, as well as applications, can be dynamically provisioned (and
integrated within the existing infrastructure) on a pay per use basis. These
resources can be released when they are no more needed. Such services are often
offered within the context of a Service Level Agreement (SLA), which ensure the
desired Quality of Service (QoS). Aneka, an enterprise Cloud computing
solution, harnesses the power of compute resources by relying on private and
public Clouds and delivers to users the desired QoS. Its flexible and service
based infrastructure supports multiple programming paradigms that make Aneka
address a variety of different scenarios: from finance applications to
computational science. As examples of scientific computing in the Cloud, we
present a preliminary case study on using Aneka for the classification of gene
expression data and the execution of fMRI brain imaging workflow.Comment: 13 pages, 9 figures, conference pape
High-throughput Binding Affinity Calculations at Extreme Scales
Resistance to chemotherapy and molecularly targeted therapies is a major
factor in limiting the effectiveness of cancer treatment. In many cases,
resistance can be linked to genetic changes in target proteins, either
pre-existing or evolutionarily selected during treatment. Key to overcoming
this challenge is an understanding of the molecular determinants of drug
binding. Using multi-stage pipelines of molecular simulations we can gain
insights into the binding free energy and the residence time of a ligand, which
can inform both stratified and personal treatment regimes and drug development.
To support the scalable, adaptive and automated calculation of the binding free
energy on high-performance computing resources, we introduce the High-
throughput Binding Affinity Calculator (HTBAC). HTBAC uses a building block
approach in order to attain both workflow flexibility and performance. We
demonstrate close to perfect weak scaling to hundreds of concurrent multi-stage
binding affinity calculation pipelines. This permits a rapid time-to-solution
that is essentially invariant of the calculation protocol, size of candidate
ligands and number of ensemble simulations. As such, HTBAC advances the state
of the art of binding affinity calculations and protocols
- …