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Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code

2005; Elsevier BV; Volume: 31; Issue: 1 Linguagem: Inglês

10.1016/j.parco.2004.12.004

1872-7336

Jürg Hutter, Alessandro Curioni,

Distributed and Parallel Computing Systems

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.