Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aecf_v1_0.tar.gz(12535 Kbytes)
Manuscript Title: A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball
Authors: . Brandon Keith, Jacob R. Fennick, Chad E. Junkermeier, Daniel R. Nelson, James P. Lewis
Program title: FireballUI
Catalogue identifier: AECF_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)418
Programming language: Java.
Computer: PC and workstation.
Operating system: The GUI will run under Windows, Mac and Linux. Executables for Mac and Linux are included in the package.
RAM: 512MB
Word size: 32 or 64 bits
Keywords: Fireball, ab initio tight-binding, GUI.
PACS: 71.15.-m, 71.20.-b, 73.22.f.
Classification: 4.14.

Nature of problem:
The set up and running of many simulations (all of the same type), from the command line, is a slow process. But most research quality codes, including the ab initio tight-binding code FIREBALL, are designed to run from the command line. The desire is to have a method for quickly and efficiently setting up and running a host of simulations.

Solution method:
We have created a graphical user interface for use with the FIREBALL code. Once the user has created the files containing the atomic coordinates for each system that they are going to run a simulation on, the user can set up and start the computations of up to hundreds of simulations.

Running time:
3 to 5 minutes on a 2 GHz Pentium IV processor.