PARALLEL MOLECULAR DYNAMICS SIMULATIONS OF ORGANIC MATERIALS

Steve Plimpton and Bruce Hendrickson
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Steve Plimpton: Sandia National Laboratories Albuquerque, NM 87112
Bruce Hendrickson: Sandia National Laboratories Albuquerque, NM 87112

International Journal of Modern Physics C (IJMPC), 1994, vol. 05, issue 02, 295-298

Abstract: A new parallel algorithm suitable for molecular dynamics simulations of organic systems is presented. It reduces the communication cost and memory requirements of other commonly-used parallel algorithms by a factor of$\sqrt P $where P is the number of processors. The algorithm has been implemented in a CHARMM-like molecular dynamics model and its performance on 1024-processor nCUBE 2 and Intel Paragon machines is discussed.

Date: 1994
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DOI: 10.1142/S0129183194000350

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