Fast Parallel Algorithms for Short-Range Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Fast Parallel Algorithms for Short–Range Molecular Dynamics
Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter–atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently — those with short–range forces wher...
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K e y w o r d s M o l e c u l a r dynamics, Parallel simulations, Lennard-Jones liquid, Cluster computing, Distributed computing, MPI, Atom Decomposition.
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Three classes of parallel algorithms for short{range classical molecular dynamics are presented and contrasted and their suitability for simulation of molecular systems is discussed. Performance of the algorithms on the Intel Paragon and Cray T3D in benchmark simulations of Lennard{Jones systems and of a macromolecular system is also highlighted.
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 1995
ISSN: 0021-9991
DOI: 10.1006/jcph.1995.1039