A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems
2007; American Chemical Society; Volume: 3; Issue: 4 Linguagem: Inglês
10.1021/ct600366k
ISSN1549-9626
AutoresRyan M. Olson, Jonathan L. Bentz, Ricky A. Kendall, Michael Schmidt, Mark S. Gordon,
Tópico(s)Complex Network Analysis Techniques
ResumoA parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles + doubles with perturbative triples) is described. The implementation of the massively parallel CCSD(T) algorithm uses a hybrid molecular and "direct" atomic integral driven approach. Shared memory is used to minimize redundant replicated storage per compute process. The algorithm is targeted at modern cluster based architectures that are comprised of multiprocessor nodes connected by a dedicated communication network. Parallelism is achieved on two levels: parallelism within a compute node via shared memory parallel techniques and parallelism between nodes using distributed memory techniques. The new parallel implementation is designed to allow for the routine evaluation of mid- (500−750 basis function) to large-scale (750−1000 basis function) CCSD(T) energies. Sample calculations are performed on five low-lying isomers of water hexamer using the aug-cc-pVTZ basis set.
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