FORTRAN90/OpenMP version 0.10.18
FORTRAN90/OpenMP-Coarray version 0.12.20

A newtonian dynamics program.

written by Ross J. Stewart

This is a molecular dynamic program that is multithreaded for use on shared memory machines. There are two versions of this program, the OpenMP only version in ./src/ and a hybrid parallel version using both OpenMP for shared memory and Open-Coarray-Fortran for distributed memory on massively parallel archetectures in ./src_CAF. Open-Coarray-Fortran (CAF) is in some ways a compiler-level wrapper around the MPI library. The CAF version requires the model domain to be decomposed using the code in ../DomDec. Many of the included examples makes use of the crystal tesselation coce in ../tessel. This code only utilizes particle pair potentials, no multibody potentials like Tersoff or EAM have been enabled.

length: 1 Angstrom
energy: 1 electron volt [eV]
mass: 1 atomic mass unit [amu]
time: 10.1805057e-15 (sec) 10.1805057 [fs]
temperature: 1 Kelvin [K]
pressure: 1 eV.Ang^-3 = 160.217662080e9 Pa
Boltzmann Constant: k=8.6173303e-5 eV/K
charge: 1 e.3.794685 = e.sqrt(14.399637 Ang.eV/e^2) : [e.sqrt(Ang.eV)]\

To convert total KE to T
T = 2KE/(3Nk)
KE/N = 3Tk/2