The multicanonical basin hopping (MUBH) method,which uses a multicanonical weight in the basin hopping (BH) Monte Carlo method,was found to be very efficient for global optimization of large-scale systems such as Lennard-Jones clusters containing more than 150 atoms.We have implemented an asynchronous parallel version of the MUBH method using the message passing interface (MPI) to take advantage of the full usage of multiprocessors in either a homogeneous or heterogeneous computational environment.Based on the intrinsic properties of the Monte Carlo method,this MPI implementation used the task parallelism to minimize interthread data communication.For a Co nanocluster consisting of N atoms,we have applied the asynchronous multicanonical basin hopping (AMUBH) method (for 181<=N<=200),together with BH (for 2 <=N<150) and MUBH (for 150<=N<=180),to search for the molecular configuration of the global energy minimum.AMUBH becomes the only practical computational scheme for locating the energy minimum within realistic computationaltime for a relatively large cluster.
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机译：发现多规范盆地跳跃（MUBH）方法在盆地跳跃（BH）蒙特卡洛方法中使用多规范权重，对于大规模系统（例如包含150个以上原子的Lennard-Jones簇）的全局优化非常有效我们使用消息传递接口（MPI）实现了MUBH方法的异步并行版本，以利用同质或异质计算环境中多处理器的充分利用。基于蒙特卡洛方法的内在属性， MPI实现使用任务并行性来最大程度地减少线程间数据通信。对于由N个原子组成的Co纳米簇，我们将异步多规范盆地跳跃（AMUBH）方法（对于181 <= N <= 200）和BH（对于2 <= N <150）和MUBH（对于150 <= N <= 180），以寻找整体能量最小值的分子构型.AMUBH成为唯一确定能量的实用计算方案相对较大的簇在实际计算时间内的gy最小值。
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