Tuesday, August 17, 2010

New kinds of simulations: bonded, disordered, ordered ensemble

1) I ran a purely harmonic system with the neighbouring atoms bonded to each other. The configuration files were unfortunately deleted :(. However the setup files are on navier at: /home/ahasan/usr/local/simulations/fcc-3d/bondSimul/
-- The makeLattice.py file doesn't have cubic indexing yet :(
-- I wrote a module which computes the 3D neighbour list in O(n) time. It's sitting in this folder.

2) I ran a simulation of system where there were 10 different kinds of species with their individual interaction strengths evenly spaced. Each particle was assigned to some specie with equal probability. This simulation is sitting in:
/home/ahasan/usr/local/simulations/fcc-3d/disordered/

-- The lattice in this simulation has cubic-indexing.

3) Ran an ensemble of 5 ordered simulations starting the same initial FCC lattice and at the same temperature.This simulation is sitting in:
/home/ahasan/usr/local/simulations/fcc-3d/ordered/

-- The lattices in this simulation have cubic-indexing.

No comments:

Post a Comment