PANMIN: sequential and parallel global optimization procedures with a variety of options for the local search strategy

Abstract We present two sequential and one parallel global optimization codes, that belong to the stochastic class, and an interface routine that enables the use of the Merlin/MCL environment as a non-interactive local optimizer. This interface proved extremely important, since it provides flexibility, effectiveness and robustness to the local search task that is in turn employed by the global procedures. We demonstrate the use of the parallel code to a molecular conformation problem. Title of program: PANMIN Catalogue Id: ADSU_v1_0 Nature of problem A multitude of problems in science and engineering are often reduced to minimizing a function of many variables. There are instances that a local optimum does not correspond to the desired physical solution and hence the search for a better solution is required. Local optimization techniques can be trapped in any local minimum. Global optimization is then the appropriate tool. For example, solving a non-linear system of equations via optimization, one may encounter many local minima that do not ... Versions of this program held in the CPC repository in Mendeley Data ADSU_v1_0; PANMIN; 10.1016/j.cpc.2003.11.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要：本文提出了两款串行与一款并行的随机类全局优化代码，以及一款可将Merlin/MCL环境（Merlin/MCL）用作非交互式本地优化器的接口程序。该接口具备极高的实用价值，可为全局优化流程所调用的本地搜索任务提供灵活性、高效性与鲁棒性。本文将并行代码应用于分子构象问题，验证了其可用性。 程序名称：PANMIN 目录编号：ADSU_v1_0 问题本质：科学与工程领域的诸多问题往往可归结为多变量函数的极小化问题。部分场景下，局部最优解并不对应预期的物理求解结果，因此需要寻找更优解。传统本地优化技术极易陷入任意局部极小值点，此时全局优化便是合适的解决方案。例如，通过优化方法求解非线性方程组时，往往会遇到大量不满足要求的局部极小值…… Mendeley数据集中收录的CPC程序库版本：ADSU_v1_0; PANMIN; 10.1016/j.cpc.2003.11.001 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018年）。