Parallel Programming Library for Molecular Dynamics Simulations

A parallel programming library for molecular dynamics (MD) simulations is described and applied to the recently proposed split integration symplectic method (SISM) for MD simulation. 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 computers gives efficiency of 95.6%. The results also show the parallel simulation of n particles is scalable with the number of processors p and the time requirement is proportional to n/p for n/p large enough, which guarantees optimal speed-up. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 96: 530–536, 2004