Parallel Programming Library for Molecular Dynamics Simulations

摘要

A parallel programming library for moelcular dynamics (MD)simulations is described and applied to the recently proposed split integration symplectic method (SISM)for MD simulation.The results show taht for a system of 1024 linear chain molecules with an integation step of 4.5 fs parallel execution of SISM with the particle-particle interactions (PPIs)library on 32 computers gives efficiency of 95.6%.The reuslts also show the parallel simulation of n particles is scalable with the number of processors p adn the time requirement is proportional to n~2/p for n/p large enough,which guarantees optimal speed-up.