title: Efficient solid state NMR powder simulations using SMP and MPP parallel computation.
abstract: Methods for parallel simulation of solid state NMR powder spectra are presented for both shared and distributed memory parallel supercomputers. For shared memory architectures the performance of simulation programs implementing the OpenMP application programming interface is evaluated. It is demonstrated that the design of correct and efficient shared memory parallel programs is difficult as the performance depends on data locality and cache memory effects. The distributed memory parallel programming model is examined for simulation programs using the MPI message passing interface. The results reveal that both shared and distributed memory parallel computation are very efficient with an almost perfect application speedup and may be applied to the most advanced powder simulations.
authors.affiliation: Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK. jhk28@cam.ac.uk
authors.forename: Jørgen Holm
authors.initials: JH
authors.lastname: Kristensen
authors.forename: Ian
authors.initials: I
authors.lastname: Farnan