并行计算环境下分子动力学的伴随设计敏感性分析.pdf

Int J Mech Mater Des DOI 10.1007/s10999-014-9253-2 Adjoint design sensitivity analysis of molecular dynamics in parallel computing environment Hong-Lae Jang • Jae-Hyun Kim • Youmie Park • Seonho Cho Received: 1 November 2013 / Accepted: 26 April 2014 Springer Science+Business Media Dordrecht 2014 Abstract An adjoint design sensitivity analysis to minimize the amount of data communications. method is developed for molecular dynamics using a Through some numerical examples, the high nonlin- parallel computing scheme of spatial