A high performance Fortran implementation of a tight-binding molecular dynamics simulation. B. Di Martino, M. Celino, V. Rosato.

PROGRAM SUMMARY
Title of program: mdprs
Catalogue identifier: ADKP
Ref. in CPC: 120(1999)255
Distribution format: uuencoded compressed tar file
Operating system: UNIX-AIX
Number of lines in distributed program, including test data, etc: 2163
Programming language used: Fortran
Computer: IBM SP

Nature of physical problem:
The parallel code simulates, using the Tight-Binding Molecular Dynamics technique, the atomistic evolution of semiconductor materials in several thermodynamic environments.

Method of solution
The inter-atomic forces are derived by the Tight-Binding theory of electrons in solid. The atomic equation of motion are integrated by using the VI order Gear algorithm; the constant pressure - constant temperature ensemble is obtained by implementing the Parrinello-Rahman- Nose algorithm. Uses IBM-PESSL mathematical library.