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Develop and assess a two-level parallel CCSD(T) algorithm combining shared and distributed memory to enable efficient large-scale electronic structure calculations.

May 30, 2007Journal of Chemical Theory and Computation

A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems

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Develop and assess a two-level parallel CCSD(T) algorithm combining shared and distributed memory to enable efficient large-scale electronic structure calculations.
Designed a hybrid molecular and direct atomic integral driven parallelization scheme for modern cluster architectures.
Implemented a two-level memory model using shared memory within multiprocessor nodes and distributed memory across nodes to reduce storage redundancy.
Tested the implementation on five low-lying isomers of water hexamer using the aug-cc-pVTZ basis set with 500 to 1000 basis functions.
Enabled routine high-level CCSD(T) calculations on mid-scale (500–750 basis functions) and large-scale (750–1000 basis functions) chemical systems.
Eliminated redundant per-process storage through node-level shared memory optimization across connected compute clusters.

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Implication

Computational study demonstrates scalable CCSD(T) calculations in water hexamer isomers, highlighting feasible large-scale quantum chemistry evaluations.

Cite This Study

Olson et al. (2007) studied this question.

synapsesocial.com/papers/6a711e4535aa2c282ce27040 https://doi.org/10.1021/ct600366k

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Implication

Computational study demonstrates scalable CCSD(T) calculations in water hexamer isomers, highlighting feasible large-scale quantum chemistry evaluations.

A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems

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Implication

Cite This Study

A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems

Key Points

Discussion

Implication

Cite This Study

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