P R C Kent 2008 J. Phys.: Conf. Ser. 125 012058 doi:10.1088/1742-6596/125/1/012058
P R C Kent
Show affiliationsPlane 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.
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 1 (2008)
P R C Kent 2008 J. Phys.: Conf. Ser. 125 012058
T Dytrych et al 2008 J. Phys. G: Nucl. Part. Phys. 35 095101