Using the GA and TAO toolkits for solving large-scale optimization problems on parallel computers

Challenges in the scalable solution of large-scale optimization problems include the development of innovative algorithms and efficient tools for parallel data manipulation. This article discusses two complementary toolkits from the collection of Advanced CompuTational Software (ACTS), namely, Global Arrays (GA) for parallel data management and the Toolkit for Advanced Optimization (TAO), which have been integrated to support large-scale scientific applications of unconstrained and bound constrained minimization problems. Most likely to benefit are minimization problems arising in classical molecular dynamics, free energy simulations, and other applications where the coupling among variables requires dense data structures. TAO uses abstractions for vectors and matrices so that its optimization algorithms can easily interface to distributed data management and linear algebra capabilities implemented in the GA library. The GA/TAO interfaces are available both in the traditional library mode and as components compliant with the Common Component Architecture (CCA). We highlight the design of each toolkit, describe the interfaces between them, and demonstrate their use.