New Numerical Algorithms Are Available For Chemical Researchers

The new NAG Library for SMP and Multicore from Numerical Algorithms Group (NAG) is designed for chemical researchers seeking better use of the processing power of multicore computer systems and an easier way to migrate existing applications to multiprocessor architectures.

Mathematical and statistical algorithms optimized for performance on multicore architectures have become key to progress in various aspects of chemometrics, modeling, and other chemical engineering research, especially at the nano-scale. The NAG Library for SMP and Multicore contains more than 1,600 routines, including more than 100 new routines for this release.

The NAG Library is suited for work on multiple cores because of the parallel design of the algorithms. It also features a common interface for both serial and multicore libraries, which enables users to speed up their code on many multiple core architectures with greatly reduced effort, according to Hartmut Schmider of the computational support team of the High Performance Computing Virtual Laboratory at Queen's University in Kingston, Ontario.

Most current processors are multicore and can provide benefits when programmed with parallel techniques. The NAG library for SMP and Multicore also has been designed to make it less cumbersome to move those applications that currently call serial routines into the parallel world by utilizing common calls and common documentation.