Paul Kent Publications

Computational Challenges of Large-Scale Long-Time First-Principles Molecular Dynamics

Journal of Physics: Conference Series 125 012058 (2008)

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.

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