The Distributed Data Interface in GAMESS

Fletcher, Graham D.; Schmidt, Michael W.; Bode, Brett; Gordon, Mark S.

doi:10.1016/s0010-4655(00)00073-4

Cited by 139 publications

(54 citation statements)

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“…Most of these calculations, especially the MP2, 20 CCSD, and CCSD͑T͒ ones, 21 have been parallelized in GAMESS in previous work ͑by other authors͒ using the distributed data interface. 22 However, it is noted that currently RO-CCSD is not parallelized, and CCSD/UHF is not available. The EDA calculation is always affordable as long as the supermolecule calculation is affordable at the requested level of theory, with a computing time that is two to three times longer due to the interaction analysis which involves integral transformations from the basis set to the molecular orbitals.…”

Section: Implementation and Computational Methodsmentioning

confidence: 99%

Energy decomposition analysis of covalent bonds and intermolecular interactions

2009

The Journal of Chemical Physics

916

800

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An energy decomposition analysis method is implemented for the analysis of both covalent bonds and intermolecular interactions on the basis of single-determinant Hartree-Fock ͑HF͒ ͑restricted closed shell HF, restricted open shell HF, and unrestricted open shell HF͒ wavefunctions and their density functional theory analogs. For HF methods, the total interaction energy from a supermolecule calculation is decomposed into electrostatic, exchange, repulsion, and polarization terms. Dispersion energy is obtained from second-order Møller-Plesset perturbation theory and coupled-cluster methods such as CCSD and CCSD͑T͒. Similar to the HF methods, Kohn-Sham density functional interaction energy is decomposed into electrostatic, exchange, repulsion, polarization, and dispersion terms. Tests on various systems show that this algorithm is simple and robust. Insights are provided by the energy decomposition analysis into H 2 , methane C-H, and ethane C-C covalent bond formation, CH 3 CH 3 internal rotation barrier, water, ammonia, ammonium, and hydrogen fluoride hydrogen bonding, van der Waals interaction, DNA base pair formation, BH 3 NH 3 and BH 3 CO coordinate bond formation, Cu-ligand interactions, as well as LiF, LiCl, NaF, and NaCl ionic interactions.

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Section: Implementation and Computational Methodsmentioning

confidence: 99%

Energy decomposition analysis of covalent bonds and intermolecular interactions

2009

The Journal of Chemical Physics

916

800

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“…The development of the distributed data interface (DDI) [10] in GAMESS benefited considerably from the prior development of GA technology. DDI performs best when it can take advantage of the SHMEM library, especially on Cray systems, but it has also been very successful on clusters of UNIX and Linux computers.…”

Section: Scalable Methodsmentioning

confidence: 99%

Recent Advances in QM and QM/MM Methods

Gordon

Schmidt

2003

Lecture Notes in Computer Science

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“…Provided these processes are kept active by appropriate system scheduling, they can deliver remote memory requests with a latency comparable to that of the primitive message passing upon which their implementation is constructed. The DDI library [9] is built around the concept of having one such process for every compute process. This approach supports full flexibility for managing global data, but has the disadvantage that the number of processes is double the number doing arithmetic tasks.…”

Section: Low-latency One-sided Operationsmentioning

confidence: 99%

“…GA has been successfully deployed in a number of scientific application codes, principally but not exclusively in the quantum chemistry area [5][6][7][8]. We note also the development of the Distributed Data Interface (DDI) library [9], which achieves similar functionality through the explicit use of separate processes to serve data.…”

Section: Introductionmentioning

confidence: 99%