Parallel Computational Modelling of Inelastic Neutron Scattering in Multi-node and Multi-core Architectures

This paper examines the initial parallel implementation of SCATTER, a computationally intensive inelastic neutron scattering routine with polycrystalline averaging capability, for the General Utility Lattice Program (GULP). Of particular importance to structural investigation on the atomic scale, th...

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Bibliographic Details
Published in2010 IEEE 12th International Conference on High Performance Computing and Communications pp. 509 - 514
Main Authors Garba, M T, González-Vélez, Horacio, Roach, D L
Format Conference Proceeding
LanguageEnglish
Published IEEE 01.09.2010
Subjects
Algorithmic Skeletons
Computational modeling
Computational Physics
Computer architecture
Data models
Lattice Dynamics
Materials
Mathematical model
Multi-Core Processors
Neutron Scattering
Parallel processing
Parallel Programming
Scattering
Scientific computing
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ISBN9781424483358
1424483352
DOI10.1109/HPCC.2010.45

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Summary:This paper examines the initial parallel implementation of SCATTER, a computationally intensive inelastic neutron scattering routine with polycrystalline averaging capability, for the General Utility Lattice Program (GULP). Of particular importance to structural investigation on the atomic scale, this work identifies the computational features of SCATTER relevant to a parallel implementation and presents initial results from performance tests on multi-core and multi-node environments. Our initial approach exhibits near-linear scalability up to 256 MPI processes for a significant model.
ISBN:9781424483358
1424483352
DOI:10.1109/HPCC.2010.45