Development of high performance scientific components for interoperability of computing packages

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achieved by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications

Development of High Performance Scientific Components for Interoperability of Computing Packages

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. Developing a chemistry algorithm is a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of our work. We achieve this interoperability by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this paper, we present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. This paper also demonstrates the performance evaluation of these CCA compliant components to show the feasibility of the proposed approach and finally discusses the current research issues

Developing a Computational Chemistry Framework for the Exascale Era

Within computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges presented by emerging exascale architectures, the decision has been made to rewrite NWChem. Design of the resulting package, NWChemEx, has been driven by exascale computing; however, significant additional design considerations have arisen from the team\u27s involvement with the Molecular Sciences Software Institute (MolSSI). MolSSI is a National Science Foundation initiative focused on establishing coding and data standards for the computational chemistry community. As a result, NWChemEx is built upon a general computational chemistry framework called the simulation development environment (SDE) that is designed with a focus on extensibility and interoperability. The present manuscript describes the modular approach of the SDE and how it has been used to implement the self-consistent field algorithm within NWChemEx

Understanding and integrating quantum chemistry byte by byte

With the wealth of quantum chemistry software available, the computational molecular sciences community recognized the need for an open and extensible ecosystem of quantum chemistry for the modern scientific era. The Quantum Chemistry Common Driver and Database (QCDB) is one such application programming interface that addresses this need. QCDB introduces interoperability across multiple quantum chemistry software packages and implements best practices options. Through the work in this thesis and in tandem with the Molecular Sciences Software Institute (MolSSI) and their Quantum Chemistry Archive ecosystem (QCArchive), the QCDB has been able to integrate NWChem, among other programs, and many of its quantum mechanics options. Non-innocent ligands are an important, understudied component in catalytic reactions. With the interest in developing transition metal-catalyzed reactions due to their natural abundance, sustainability, and cost-effectiveness, studying reaction progress with a non-innocent ligand provides an avenue of catalytic reactions that are highly active and versatile. Computational calculations were made for the hydroamination of a bis-amide Zr-complex to produce the tris-amide Zr-complex, including the transition state and binding energy of the dimethylamine

Development of high performance scientific components for interoperability of computing packages

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achieved by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications.</p

Development of High Performance Scientific Components for Interoperability of Computing Packages

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. Developing a chemistry algorithm is a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of our work. We achieve this interoperability by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this paper, we present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. This paper also demonstrates the performance evaluation of these CCA compliant components to show the feasibility of the proposed approach and finally discusses the current research issues.This proceeding is from 2009 Spring Simulation Multiconference (SpringSim'09) (2009): 6 pp.</p