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. Program summary Title of program: PANMIN Catalogue identifier: ADSU Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADSU Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: PANMIN is designed for UNIX machines. The parallel code runs on either shared memory architectures or on a distributed system. The code has been tested on a SUN Microsystems ENTERPRISE 450 with four CPUs, and on a 48-node cluster under Linux, with both the GNU g77 and the Portland group compilers. The parallel implementation is based on MPI and has been tested with LAM MPI and MPICH Installation: University of Ioannina, Greece Programming language used: Fortran-77 Memory required to execute with typical data: Approximately O( n 2) words, where n is the number of variables No. of bits in a word: 64 No. of processors used: 1 or many Has the code been vectorised or parallelized?: Parallelized using MPI No. of bytes in distributed program, including test data, etc.: 147163 No. of lines in distributed program, including the test data, etc.: 14366 Distribution format: gzipped tar file Nature of physical 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 correspond to solutions, i.e. they are far from zero Method of solution: PANMIN is a suite of programs for Global Optimization that take advantage of the Merlin/MCL optimization environment [1,2]. We offer implementations of two algorithms that belong to the stochastic class and use local searches either as intermediate steps or as solution refinement Restrictions on the complexity of the problem: The only restriction is set by the available memory of the hardware configuration. The software can handle bound constrained problems. The Merlin Optimization environment must be installed. Availability of an MPI installation is necessary for executing the parallel code Typical running time: Depending on the objective function