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2008
IEEE

Impact of multicores on large-scale molecular dynamics simulations

12 years 2 months ago
Impact of multicores on large-scale molecular dynamics simulations
Processing nodes of the Cray XT and IBM Blue Gene Massively Parallel Processing (MPP) systems are composed of multiple execution units, sharing memory and network subsystems. These multicore processors offer greater computational power, but may be hindered by resource contention. In order to understand and avoid such situations, we investigate the impact of resource contention on three scalable molecular dynamics suites: AMBER (PMEMD module), LAMMPS, and NAMD. The results reveal the factors that can inhibit scaling and performance efficiency on emerging multicore processors.
Sadaf R. Alam, Pratul K. Agarwal, Scott S. Hampton
Added 31 May 2010
Updated 31 May 2010
Type Conference
Year 2008
Where IPPS
Authors Sadaf R. Alam, Pratul K. Agarwal, Scott S. Hampton, Hong Ong, Jeffrey S. Vetter
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