TY - JOUR
T1 - The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
AU - Lourderaj, Upakarasamy
AU - Sun, Rui
AU - Kohale, Swapnil C.
AU - Barnes, George L.
AU - De Jong, Wibe A.
AU - Windus, Theresa L.
AU - Hase, William L.
N1 - Funding Information:
The development and applications of the VENUS/NWChem software package by the Hase Research Group have been supported by grants from the Air Force Office of Scientific Research , the Office of Naval Research , and the National Science Foundation . Support from the Robert A. Welch Foundation , from Grant No. D-0005 , is also important. This material is also based upon work supported by the National Science Foundation under Grant No. OISE-0730114 for the Partnerships in International Research and Education (PIRE) . This work was done in part using EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, operated for the U.S. Department of Energy by Battelle under contract DE-AC05-76RL01830.
PY - 2014/3
Y1 - 2014/3
N2 - 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.
AB - 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.
KW - Classical trajectories
KW - Direct dynamics
KW - Molecular simulation
UR - http://www.scopus.com/inward/record.url?scp=84893786728&partnerID=8YFLogxK
U2 - 10.1016/j.cpc.2013.11.011
DO - 10.1016/j.cpc.2013.11.011
M3 - Article
AN - SCOPUS:84893786728
SN - 0010-4655
VL - 185
SP - 1074
EP - 1080
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 3
ER -