A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto standards have arisen (for example, SMILES format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats (0D versus 3D, for example), and competition between software along with a lack of vendor-neutral formats. We discuss, for the first time, Open Babel, an open-source chemical toolbox that speaks the many languages of chemical data. Open Babel version 2.3 interconverts over 110 formats. The need to represent such a wide variety of chemical and molecular data requires a library that implements a wide range of cheminformatics algorithms, from partial charge assignment and aromaticity detection, to bond order perception and canonicalization. We detail the implementation of Open Babel, describe key advances in the 2.3 release, and outline a variety of uses both in terms of software products and scientific research, including applications far beyond simple format interconversion. Open Babel presents a solution to the proliferation of multiple chemical file formats. In addition, it provides a variety of useful utilities from conformer searching and 2D depiction, to filtering, batch conversion, and substructure and similarity searching. For developers, it can be used as a programming library to handle chemical data in areas such as organic chemistry, drug design, materials science, and computational chemistry. It is freely available under an open-source license from http://openbabel.org
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Open Babel: An open chemical toolbox

The Globus system is intended to achieve a vertically integrated treatment of application, middleware, and net work. A low-level toolkit provides basic mechanisms such as communication, authentication, network information, and data access. These mechanisms are used to con struct various higher level metacomputing services, such as parallel programming tools and schedulers. The long- term goal is to build an adaptive wide area resource environment AWARE, an integrated set of higher level services that enable applications to adapt to heteroge neous and dynamically changing metacomputing environ ments. Preliminary versions of Globus components were deployed successfully as part of the I-WAY networking experiment.

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Globus: a Metacomputing Infrastructure Toolkit

Cloud computing has become another buzzword after Web 2.0. However, there are dozens of different definitions for cloud computing and there seems to be no consensus on what a cloud is. On the other hand, cloud computing is not a completely new concept; it has intricate connection to the relatively new but thirteen-year established grid computing paradigm, and other relevant technologies such as utility computing, cluster computing, and distributed systems in general. This paper strives to compare and contrast cloud computing with grid computing from various angles and give insights into the essential characteristics of both.

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Cloud Computing and Grid Computing 360-Degree Compared

Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1915&context=chem_pubs

Basis set exchange: a community database for computational sciences.

Grid technologies enable large-scale sharing of resources within formal or informal consortia of individuals and/or institutions: what are sometimes called virtual organizations. In these settings, the discovery, characterization, and monitoring of resources, services, and computations are challenging problems due to the considerable diversity; large numbers, dynamic behavior, and geographical distribution of the entities in which a user might be interested. Consequently, information services are a vital part of any Grid software infrastructure, providing fundamental mechanisms for discovery and monitoring, and hence for planning and adapting application behavior. We present an information services architecture that addresses performance, security, scalability, and robustness requirements. Our architecture defines simple low-level enquiry and registration protocols that make it easy to incorporate individual entities into various information structures, such as aggregate directories that support a variety of different query languages and discovery strategies. These protocols can also be combined with other Grid protocols to construct additional higher-level services and capabilities such as brokering, monitoring, fault detection, and troubleshooting. Our architecture has been implemented as MDS-2, which forms part of the Globus Grid toolkit and has been widely deployed and applied.

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Grid information services for distributed resource sharing

High-performance execution in distributed computing environments often requires careful selection and configuration not only of computers, networks, and other resources but also of the protocols and algorithms used by applications. Selection and configuration in turn require access to accurate, up-to-date information on the structure and state of available resources. Unfortunately no standard mechanism exists for organizing or accessing such information. Consequently different tools and applications adopt ad hoc mechanisms, or they compromise their portability and performance by using default configurations. We propose a Metacomputing Directory Service that provides efficient and scalable access to diverse, dynamic, and distributed information about resource structure and state. We define an extensible data model to represent required information and present a scalable, high-performance, distributed implementation. The data representation and application programming interface are adopted from the Lightweight Directory Access Protocol; the data model and implementation are new. We use the Globus distributed computing toolkit to illustrate how this directory service enables the development of more flexible and efficient distributed computing services and applications.

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A directory service for configuring high-performance distributed computations

We present Swift, a system that combines a novel scripting language called SwiftScript with a powerful runtime system based on CoG Karajan, Falkon, and Globus to allow for the concise specification, and reliable and efficient execution, of large loosely coupled computations. Swift adopts and adapts ideas first explored in the GriPhyN virtual data system, improving on that system in many regards. We describe the SwiftScript language and its use of XDTM to describe the logical structure of complex file system structures. We also present the Swift runtime system and its use of CoG Karajan, Falkon, and Globus services to dispatch and manage the execution of many tasks in parallel and grid environments. We describe application experiences and performance experiments that quantify the cost of Swift operations.

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Swift: Fast, Reliable, Loosely Coupled Parallel Computation

Process management is an extremely important concept in both business and scientific communities. Several workflow management tools have been proposed in recent years offering advanced functionality in various domains. In the business world, workflow vendors offer commercial and customized solutions targeting specific users. In the scientific world, several open-source workflow management tools are freely available. However they are directed toward service aggregation rather than distributed process management. Little consideration is given to the needs of the client in terms of mapping the process flow of the client. In the grid community it is essential that the grid users have such a tool available enabling them to orchestrate complex work-flows on the fly without substantial help from the service providers. At the same time it is important that the grid user not be burdened with the intricacies of the workflow system. With the perspective of the grid user in mind, an extensible client-side workflow management system, called GridAnt, has been developed. This paper discusses the design principles, functionality, and application of the proposed GridAnt workflow manager.

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GridAnt: a client-controllable grid workflow system

The potential for faults in distributed computing systems is a significant complicating factor for application developers. While a variety of techniques exist for detecting and correcting faults, the implementation of these techniques in a particular context can be difficult. Hence, we propose a fault detection service designed to be incorporated, in a modular fashion, into distributed computing systems, tools, or applications. This service uses well-known techniques based on unreliable fault detectors to detect and report component failure, while allowing the user to tradeoff timeliness of reporting against false positive rates. We describe the architecture of this service, report on experimental results that quantify its cost and accuracy, and describe its use in two applications, monitoring the status of system components of the GUSTO computational grid testbed and as part of the NetSolve network-enabled numerical solver.

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A fault detection service for wide area distributed computations

Building problem solving environments in the emerging national-scale Computational Grid infrastructure is a challenging task. Accessing advanced Grid services, such as authentication, remote access to computers, resource management, and directory services, is usually not a simple matter for problem solving environment developers. The Commodity Grid project is working to overcome this difficulty by creating what we call Commodity Grid Toolkits (CoG Kits) that define mappings and interfaces between the Grid and particular commodity frameworks familiar to problem solving environment developers. We explain why CoG Kits are important for problem solving environment developers, describe the design and implementation of a Java CoG Kit, and use examples to illustrate how CoG Kits can enable new approaches to application development based on the integrated use of commodity and Grid technologies.

/pdf/designing-grid-based-problem-solving-environments-and-301169r4ny.pdf

G. von Laszewski

Papers

A directory service for configuring high-performance distributed computations

Swift: Fast, Reliable, Loosely Coupled Parallel Computation

GridAnt: a client-controllable grid workflow system

A fault detection service for wide area distributed computations

Designing Grid-based problem solving environments and portals