The softwares and packages needed for the codes are:
- LAMMPS (Mar 2018) (parallel version)
- Python 3.7.0:
(1) Numpy
(2) Jupyter Lab
(3) Pandas
(4) Scipy
(5) Matplotlib
Codes here are used to model the amorphous ODPA-P3, and perform the tensile test to the polymer.
The main code is polymer_standard.txt. The input file is the configuration file of the polymer chains uniform_polymer.dat, and the output files are a lammpstrj which can be used to visulize the simulation, and a .txt file which include the stress and strain value during the deformation. The stress-strain data file will be used to calculate the Young's Modulus of the model.
The main code polymer_standard.txt is based on LAMMPS, and the following command is used to execute the code:
$ mpirun -n 4 lmp_mpi -in polymer_standard.txt
The configuration file of the polymer chains uniform_polymer.dat is generated by the python file create_uniform_polymer.py. Running the following command will generate the corresponding configuration file.
$ python3 create_uniform_polymer.py > uniform_polymer.dat 2>&1
To process the stress-strain data, you should first login the jupyter lab, then open the process_strain_stress.ipynb. By replacing the filename (the first line in the second code block), you can execute the code step by step to get the stress-strain curve and the Young's Modulus.