Abstract
In this paper an overview of timing results obtained for shortrange 12/6 Lennard-Jones molecular dynamics is presented. The computational box adopted in this study is a long cylinder thus the metod is called the Pipe Method. For parallel computing two methods were applied: domain decomposition and use of virtual shared memory. Fixed and scalable problem sizes were applied.
Different kinds of computers were used: networks of computers with message passing programming environments, a set of T800 transputers running Parasoft Express and Helios operating system, iPSC/860 and Intel Paragon with NX-2 environment, CM5 with CM Fortran, and Convex Exemplar SPP1000/XA with 16 processing nodes (using ConvexPVM and virtual global shared memory paradigm).
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Kitowski, J. (1996). Distributed and parallel computing of short-range molecular dynamics. In: Dongarra, J., Madsen, K., Waśniewski, J. (eds) Applied Parallel Computing Computations in Physics, Chemistry and Engineering Science. PARA 1995. Lecture Notes in Computer Science, vol 1041. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-60902-4_37
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DOI: https://doi.org/10.1007/3-540-60902-4_37
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