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Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA
We report on scaling and timing tests of the SIESTA electronic structure code for ab initio molecular dynamics simulations using density-functional theory. The tests are performed on six large-scale supercomputers belonging to the PRACE Tier-0 network with four different architectures: Cray XE6, IBM...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Public Library of Science
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3991679/ https://www.ncbi.nlm.nih.gov/pubmed/24748385 http://dx.doi.org/10.1371/journal.pone.0095390 |