High-Scalability Parallelization of a Molecular Modeling Application: Performance and Productivity Comparison Between OpenMP and MPI Implementations

Important components of molecular modeling applications are estimation and minimization of the internal energy of a molecule. For macromolecules such as proteins and amino acids, energy estimation is performed using empirical equations known as force fields. Over the past several decades, much effor...

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Veröffentlicht in:	International journal of parallel programming 2007-10, Vol.35 (5), p.441-458
Hauptverfasser:	Brown, Russell, Sharapov, Ilya
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Computer based modeling Energy Parallel processing Software Studies
Online-Zugang:	Volltext
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