The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

Upakarasamy Lourderaj, National Institute of Science Education and Research
Rui Sun, Texas Tech University
Swapnil C. Kohale, Texas Tech University
George L. Barnes, Siena College
Wibe A. de Jong, Pacific Northwest National Laboratory
Theresa Lynn Windus, Iowa State University
William L. Hase, Texas Tech University

This article is from Computer Physics Communications 185 (2014): 1074, doi:10.1016/j.cpc.2013.11.011.

Abstract

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling since the two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface that accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.