Lebwohl Lasher accelerated python SCIFM0004 Assessment 2

Overview

Here, code for simulating the behaviour of liquid crystals in 2D according to the lebwohl lasher model has been accelerated using various means.

This includes:

• numba
• cython
• parallel cython
• numpyvectorisation
• mpi4py.

Usage:

python program.py <ITERATIONS> <SIZE> <TEMPERATURE> <PLOTFLAG>

Or, for mpi4py:

mpiexec --use-hwthread-cpus -n <NUMCORES> python lebwohl_mpi4py.py <ITERATIONS> <SIZE> <TEMPERATURE> <PLOTFLAG> 

where:

ITERATIONS = Number of Monte Carlo steps, where 1MCS is when each cell has attempted a change once on average (i.e. SIZE*SIZE attempts)

SIZE = Side length of square lattice

TEMPERATURE = Reduced temperature in range 0.0 - 2.0.

PLOTFLAG = 0 for no plot, 1 for energy plot and 2 for angle plot.

NUMCORES = The desired number of cores (the --use-hwthread-cpus flag also allows the use of hyperthreading / logical processors)

For the parallel cython version, an additional THREADS argument is added at the end to specify the desired number of threads.

The original code was written by Dr. Simon Hanna, University of Bristol.