CO/Pt(111) surface Monte Carlo simulations

Description

This repo contains the bulk of the code, results, reports and presentations authored by Arthur Gordon-Wright for the MPhys Physics semester-long research project at the University of Bath, UK in the academic year 2009-10.

It has been recently updated to compile and run on Ubuntu running on WSL. It previously ran on a Unix compute cluster within the university Physics department.

All the code is contained within the montecarlo-X.X.X.c files, there is also a convenience bash script compile which uses GCC to compile the code.

Requirements

This code relies on FFTW3, found at http://www.fftw.org/

Usage

Once compiled, the code can be run with:

<exe> dim n_co int_mode out_name

where:

• dim is the dimension of the lattice cell used (in atoms), e.g. dim=8 will generate an 8x8 cell;
• n_co is the number of CO adatoms to add and simulate moving within the cell;
• int_mode is between 0 and 3 inclusive and selects the method to calculate pairwise interactions between CO adatoms [currently only nearest neighbour is actually supported]:
  • 1: "Nearest neighbour",
  • 2: "Petrova",
  • 3: "Persson";
• and out_name is the name of the output file (txt or csv files generally work best).

The following optional flags can also be set by including them after the fixed args (without dashes):

• g enables graphical mode, which is very slow but allows watching the atom movements;
• p enables calculation of the pair correlation function;
• s sets the timesteps recorded to be linearly spaced (by default they are exponential base 2);
• tfact sets the exponential base or stride size of the timesteps, default 2;
• tsteps sets the number of time_steps to record (the last step is either tfact**tsteps or tfact*tsteps), default 8;
• repeats sets the number of times to repeat the simulation for averaging, default 1e6;
• and rep sets the pairwise repulsive force in meV between CO adatoms, default 10.

Setting all the options might look something like:

./montecarlo-1.4.2.o 8 7 1 out.csv g p s tfact 4 tsteps 10 repeats 1000 rep 50