摘要：We investigate the dependency of strain rate,temperature and size on yield strength of hexagonal close packed（HCP） nanowires based on large-scale molecular dynamics（MD） simulation.A variance-based analysis has been proposed to quantify relative sensitivity of the three controlling factors on the yield strength of the *** of the major drawbacks of conventional MD simulation based studies is that the simulations are computationally very intensive and economically *** scale molecular dynamics simulation needs supercomputing access and the larger the number of atoms,the longer it takes time and computational *** this reason it becomes practically impossible to perform a robust and comprehensive analysis that requires multiple simulations such as sensitivity analysis,uncertainty quantification and *** propose a novel surrogate based molecular dynamics（sBMD）simulation approach that enables us to carry out thousands of virtual simulations for different combinations of the controlling factors in a computationally efficient way by performing only few MD *** the sBMD simulation approach an efficient optimum design scheme has been developed to predict optimized size of the nanowire to maximize the yield *** the effect of inevitable uncertainty associated with the controlling factors has been quantified using Monte Carlo *** we have confined our analyses in this article for Magnesium nanowires only,the proposed approach can be extended to other materials for computationally intensive nano-scale investigation involving multiple factors of influence.