Publication: Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10
Issued Date
2014-10-30
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ISSN
1096987X
01928651
01928651
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2-s2.0-84927741176
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Computational Chemistry. Vol.35, No.28 (2014), 2056-2069
Suggested Citation
Taweetham Limpanuparb, Josh Milthorpe, Alistair P. Rendell Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10. Journal of Computational Chemistry. Vol.35, No.28 (2014), 2056-2069. doi:10.1002/jcc.23720 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/33611
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Title
Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10
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Abstract
© 2014 Wiley Periodicals, Inc. Use of the modern parallel programming language X10 for computing long-range Coulomb and exchange interactions is presented. By using X10, a partitioned global address space language with support for task parallelism and the explicit representation of data locality, the resolution of the Ewald operator can be parallelized in a straightforward manner including use of both intranode and internode parallelism. We evaluate four different schemes for dynamic load balancing of integral calculation using X10's work stealing runtime, and report performance results for long-range HF energy calculation of large molecule/high quality basis running on up to 1024 cores of a high performance cluster machine.