Arnon Amir, Michael Lindenbaum
IEEE Transactions on Pattern Analysis and Machine Intelligence
We show teraflop performance of the fully featured ab initio molecular dynamics code CPMD on an IBM pSeries 690 cluster. A mixed distributed-memory, coarse-grained parallel approach using the MPI library and shared-memory, fine-grained parallelism using OpenMP directives is used to optimally map the algorithms on the available hardware. The top performance achieved is ≈20% of the peak performance and an estimated parallel efficiency of ≈45% on 1024 processors for a system of 1000 atoms. The main limiting factor of parallel efficiency was found to be the latency of the interconnect. © 2005 Elsevier B.V. All rights reserved.
Arnon Amir, Michael Lindenbaum
IEEE Transactions on Pattern Analysis and Machine Intelligence
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