Supplementary data for "Nanoscale damage production by dynamic tensile rupture in alpha-quartz"

In this dataset you can find sample data from simulations of crack propagation and python scripts that can be used to confirm the plots in the paper. 

"mainSimualtions" and "parameterVariations" contains the simulations where the crack propagates through alpha-quartz.

"mainSimulations" contain the data used for the plots in the manuscript. Each folder inside "mainSimulations" is one simulation.

"parameterVariations" contain data for checking sensitivity to the simulation setup. The folder contains the subfolders: compressiveStress, loadingPlane0110, loadingRate and temperature. Each folder inside the subfolders is one simulation.

For each folder containing one simulations, we provide:

NAME.run: The input script

NAME.data: The input data

job.sh: Script to run the simulation

log.lammps: Thermodynamic output from the simulation

fracture_displacement.npy: Output providing the crack tip position with time

Note that the pressures given in the folder names and in the simulations are in bars, not MPa.

"verify_quartz_parameters" contains scripts and simulations performed to verify that the simulated material has properties similar those of alpha-quartz.

 "mainSimualtions", "parameterVariations" and "verify_quartz_parameters" are in zip containers. In order to use them, please unzip them and leave the resulting folders in the same directory as this README file. 

The python scripts "NAME.py" shows how to extract the relevant data from the lammps log files, which enables reproduction of the figures in the paper. See instructions below to use the scripts.

Installation instructions to make the python plot scripts working, assuming you already have numpy and matplotlib:

> pip3 install git+https://github.com/henriasv/lammps-logfile.git

If this does not work, please contact Marthe Grønlie Guren, [e-mail]