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Parallel programming library for molecular dynamics simulations
Trobec, Roman ...
A parallel computing library for moleculatr dynamics (MD) simulations is described and applied to the recently proposed split integration symplectic method (SISM) for DM simulations. The results show ...that for a system of 1024 linear chain molecules with an integration step of 4.5 fs parallel execution of SISM with the particle-particle interactions (PPIs) library on 32 computersgives efficiency of 95.6%. The results also shoe the parallel simulation of n particles is scalable with the number of processors p and the time requirement is proportional to n[sup]2/p for n/p large enough, which guarantees optimal speed-up
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