Quick search Find article
Quick search
Find article

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

P R C Kent

Show affiliations


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.


PACS

71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

73.22.-f Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals

71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations

Subjects

Condensed matter: electrical, magnetic and optical

Nanoscale science and low-D systems

Dates

Issue 1 (2008)



View by subject




Export








Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.