Computational challenges of large-scale, long-time, first-principles molecular dynamics

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Abstract

Plane wave density functional calculations have traditionally been able to use the largest available supercomputing resources. We analyze the scalability of modern projector-augmented wave implementations to identify the challenges in performing molecular dynamics calculations of large systems containing many thousands of electrons. Benchmark calculations on the Cray XT4 demonstrate that global linear-algebra operations are the primary reason for limited parallel scalability. Plane-wave related operations can be made sufficiently scalable. Improving parallel linear-algebra performance is an essential step to reaching longer timescales in future large-scale molecular dynamics calculations.

Original languageEnglish
Article number012058
JournalJournal of Physics: Conference Series
Volume125
DOIs
StatePublished - 2008

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