A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

Authors

  • Roberto Orlando,

    1. Università di Torino, Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces), Centre of Excellence, via Giuria 7, 10125 Torino, Italy
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  • Massimo Delle Piane,

    1. Università di Torino, Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces), Centre of Excellence, via Giuria 7, 10125 Torino, Italy
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  • Ian J. Bush,

    1. The Numerical Algorithms Group (NAG), Wilkinson House, Jordan Hill Road, Oxford OX2 8DR, United Kingdom
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  • Piero Ugliengo,

    1. Università di Torino, Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces), Centre of Excellence, via Giuria 7, 10125 Torino, Italy
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  • Matteo Ferrabone,

    1. Università di Torino, Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces), Centre of Excellence, via Giuria 7, 10125 Torino, Italy
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  • Roberto Dovesi

    Corresponding author
    1. Università di Torino, Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces), Centre of Excellence, via Giuria 7, 10125 Torino, Italy
    • Università di Torino, Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces), Centre of Excellence, via Giuria 7, 10125 Torino, Italy
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Abstract

Fully ab initio treatment of complex solid systems needs computational software which is able to efficiently take advantage of the growing power of high performance computing (HPC) architectures. Recent improvements in CRYSTAL, a periodic ab initio code that uses a Gaussian basis set, allows treatment of very large unit cells for crystalline systems on HPC architectures with high parallel efficiency in terms of running time and memory requirements. The latter is a crucial point, due to the trend toward architectures relying on a very high number of cores with associated relatively low memory availability. An exhaustive performance analysis shows that density functional calculations, based on a hybrid functional, of low-symmetry systems containing up to 100,000 atomic orbitals and 8000 atoms are feasible on the most advanced HPC architectures available to European researchers today, using thousands of processors. © 2012 Wiley Periodicals, Inc.

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