Abstract
We report on a data-parallel classical molecular dynamics algorithm and its implementation on Connection Machines CM-5 and CM-200 using CM-Fortran, a Fortran-90 dialect. A grid-based spatial decomposition of the atomic system is used for parallelization. Our previous algorithm on the CM's calculated all forces in the nearby region. A different algorithm using classical Verlet neighbor lists is more efficient, when implemented on the CM-5 with its indirect addressing hardware. The code has been used for extensive simulations on a 128-node CM-5E, and performance measurements are reported.
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© 1996 Springer-Verlag Berlin Heidelberg
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Nielsen, O.H. (1996). Data-parallel molecular dynamics with neighbor-lists. 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_47
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DOI: https://doi.org/10.1007/3-540-60902-4_47
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