Software

  • Merlin Optimization Environment (web page)
    Merlin is an integrated environment designed to solve nonlinear optimization problems with box constraints. It is devised to be easy-to-use, and implemented so as to be portable among different platforms. It features its own programming language that aids the development of complex optimization strategies.
  • MEMPSODE (web page)
    MEMPSODE (MEMetic Particle Swarm Optimization and Differential Evolution) is the first published optimization software package that implements hybrid, memetic schemes produced by the combination of population-based metaheuristics with established local search procedures. MEMPSODE supports fully customizable routines, implementations of the Particle Swarm Optimization (PSO) algorithm along with its Unified PSO (UPSO) approach, implementations of the Differential Evolution (DE) algorithm (all 5 basic operators) from the field of Evolutionary Computation, the complete algorithmic bucket provided by the MERLIN/MCL environment, as well as various schemes for the application of local search with respect to the point and frequency of application. Also, it is accompanied by a comprehensive manual and a variety of scientific examples from various fields. MEMPSODE supports either standalone execution or plug-and-play incorporation of its main solver routines into the user's programs.
  • P-MEMPSODE (web page)
    This is the parallel version of MEMPSODE (P-MEMPSODE). It supports irregular task-based parallelism, targeting at clusters of multi-core systems. Two parallel local optimization algorithms are implemented so that the granularity of parallelization is easily customized. Preliminary results have indicated almost ideal speedup in cases where the objective function is heavy enough.
  • NDL (Numerical Differentiation Libary) (download from CPC, calalogue Identifier AEDG_v1_0)
    A software library for numerically estimating first and second order partial derivatives of a function by finite differencing. Various truncation schemes are offered resulting in corresponding formulas that are accurate to order O(h), O(h2), and O(h4), h being the differencing step. The derivatives are calculated via forward, backward and central differences. Care has been taken that only feasible points are used in the case where bound constraints are imposed on the variables. The Hessian may be approximated either from function or from gradient values. There are three versions of the software: a sequential version, an OpenMP version for shared memory architectures and an MPI version for distributed systems (clusters). The parallel versions exploit the multiprocessing capability offered by computer clusters, as well as modern multi-core systems and due to the independent character of the derivative computation, the speed up scales almost linearly with the number of available processors/cores.
  • Panmin (download)
    PANMIN is a suite of FORTRAN programs for global optimization that take advantage of the Merlin/MCL environment. Specifically PANMIN contains implementations of two algorithms that belong to the stochastic class.
  • BoxCQP (matlab version, fortran version)
    Software for convex quadratic programming with box constraints. The proposed method falls in the category of exterior point, active set techniques. An iteration of our algorithm modifies both the minimization parameters in the primal space and the Lagrange multipliers in the dual space.
  • MERGAM ( download )
    A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. The Merlin/MCL optimization environment and the GAMESS-US package were combined so as to offer an extended and efficient quantum chemistry optimization system, capable of implementing complex optimization strategies for generic molecular modeling problems. A communication and data exchange interface was established between the two packages exploiting all Merlin features such as multiple optimizers, box constraints, user extensions and a high level programming language. An important feature of the interface is its ability to perform dimer computations by eliminating the basis set superposition error using the counterpoise (CP) method of Boys and Bernardi. Furthermore it offers CP-corrected geometry optimizations using analytic derivatives.