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Abstract : |
This paper is concerned with the implementation of the molecular dynamics code, CHARMM, on massively parallel distributed-memory computer architectures using a data-parallel approach. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code. Large practical MD problems is solved on the Intel iPSC/860 hypercube. The overall solution efficiency is compared with that obtained when implementation is done using data-replication. 1, |
