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Molecular dynamics for very large systems on massively parallel computers: The MPSim program
Author(s) -
Lim KianTat,
Brunett Sharon,
Iotov Mihail,
McClurg Richard B.,
Vaidehi Nagarajan,
Dasgupta Siddharth,
Taylor Stephen,
Goddard William A.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199703)18:4<501::aid-jcc5>3.0.co;2-x
Subject(s) - massively parallel , computer science , parallel computing , computational science
We describe the implementation of the cell multipole method (CMM) in a complete molecular dynamics (MD) simulation program (MPSim) for massively parallel supercomputers. Tests are made of how the program scales with size (linearly) and with number of CPUs (nearly linearly) in applications involving up to 10 7 particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. © 1997 by John Wiley & Sons, Inc.