Efficient solid state NMR powder simulations using SMP and MPP parallel computation

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 demonst...

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Vydáno v:Journal of magnetic resonance (1997) Ročník 161; číslo 2; s. 183 - 190
Hlavní autoři: Kristensen, Jørgen Holm, Farnan, Ian
Médium: Journal Article
Jazyk:angličtina
Vydáno: United States Elsevier Inc 01.04.2003
Témata:
Parallel programming in the OpenMP application programming interface and MPI message passing interface
Parallel simulation of solid state NMR powder spectra
Shared and distributed memory parallel supercomputers
Parallel programming in the OpenMP application programming interface and MPI message passing interface
Parallel simulation of solid state NMR powder spectra
Shared and distributed memory parallel supercomputers
ISSN:1090-7807, 1096-0856
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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.
AbstractList 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.
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.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.
Author Farnan, Ian
Kristensen, Jørgen Holm
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CitedBy_id crossref_primary_10_1016_j_cpc_2009_05_012
crossref_primary_10_1016_j_ssnmr_2014_05_003
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10.1063/1.1368660
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10.1006/jmra.1994.1008
10.1016/S0926-2040(98)00074-5
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Keywords Parallel programming in the OpenMP application programming interface and MPI message passing interface
Parallel simulation of solid state NMR powder spectra
Shared and distributed memory parallel supercomputers
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Snippet Methods for parallel simulation of solid state NMR powder spectra are presented for both shared and distributed memory parallel supercomputers. For shared...
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SubjectTerms Parallel programming in the OpenMP application programming interface and MPI message passing interface
Parallel simulation of solid state NMR powder spectra
Shared and distributed memory parallel supercomputers
Title Efficient solid state NMR powder simulations using SMP and MPP parallel computation
URI https://dx.doi.org/10.1016/S1090-7807(03)00007-7
https://www.ncbi.nlm.nih.gov/pubmed/12713968
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