CGMC

Setup

To allow for commandline execution export the Nanomatch directory and source the parameterizer config file:

export NANOMATCH=/path/to/your/nanomatch
export NANOVER=V2
source $NANOMATCH/$NANOVER/config/cgmc.config

As a side note it is very much advised to export the NANOMATCH directory and the current version in your .bashrc file and source the config file during the batch job.

Usage

Set up a settings file as exemplified below and adapt parameters accordingly. Then run CGMC:

MCMorphology.py settingsfile

Example settings file:

size_x: 16 # has to be a multible of 4

size_y: 12 # has to be a multible of 4

size_z: 12 # boxhight has to be a multible of 4

subgrid_size: 4

number_of_components: 2

nearest_neighbour_level: 3

nearest_neighbour_level_crystal: 3

filling_ratio: [0.5, 0.5]

forms_crystal: [1,1]

use_gpu: False

step_size_dphi: 0.5

step_size_dtheta: 0.5

initially_crystalline: 0

initially_demixed: 1

energies_nn1: [[-0.16413614981934918, -0.22137872150378565], [-0.22137872150378565, -0.30033401186480158]] # demixing will occur if same-species interaction (entries (0,0) and (1,1)) is lower than mixed species interaction (entries (0,1) and (1,0)).

energies_nn2: [[-0.011224501923966302, -0.022232674116592271], [-0.022232674116592271, -0.013081271777180182]]

energies_nn3: [[-0.018770024215262422, -0.0086004091931439555], [-0.0086004091931439555, -0.015670558743532906]]

energies_orientation_nn1: [[-0.46965, 0.0],[0.0, -0.333615]]

energies_orientation_nn2: [[0.0305185, 0.0],[0.0, 0.00155]]

energies_orientation_nn3: [[0.379312, 0.0],[0.0, -0.01043]]

orientation_ff_sigma: 0.2

entropy_correction: True

real_entropy_factor: 1.4

numberOfSteps: 50000

number_of_annealing_cycles: 1

annealing_steps_per_cycle: 10

annealing_rate: "linear" # "cubic" or "linear"

kB: 8.62e-5

annealing_T_start: 15.0

annealing_T_end: 15.0

output_frequency: 100

analyse_grain_size: False

generate_energy_output: True

debug: False

The results of the search are