Description

This repository contains a 2D Ising simulator employing a Monte Carlo - Hastings simulator for the MoMo subject of the Molecular Modelling master - Barcelona University

How to set up the environment simulation

In order to properly reproduce the results, we recommend the following software:

• make >= 4.3
• gfortan >= 11.3.0
• Python and python packages:
  • python >= 3.10.4
  • numpy >= 1.21.5
  • matplotlib >= 3.5.3
  • scipy >= 1.7.3

Other software versions might arise errors when trying to reproduce the results.

Note as well that only Unix-like OS (GNU/Linux or MacOS) are permitted, since the software has not been designed to run in Windows environvents.

How to reproduce the results

To fully reproduce the results, just bash ./setup.sh. It will compile all fortran programs, run the simulations, and make the analysis and plots. The user has to specify the variable img_dir, which is the path where all the results will be saved. The expected execution time is one hour.

If only specific parts wants to be carried out:

• To compile the programs:

  make
  make jackknife.x

• To run a simulation:

  ./main.x parameters.nml

  Where parameters.nml is the namelist containing the parameters for the simulation (an example can be found in this path).

• To perform the analysis of the simulations:

  python3 analysis/analyzer.py path/of/the/directory/with/simulations /path/where/to/store/the/results

  It will automatically work out the number of simulations that exists, following the name scheme "t_{temperature}_{L}"