This is an educational project in molecular dynamics

C++, OpenMP, CUDA for numerical integration of Newton's equations

Matlab + Python3 + ovito for visualisation of results

Python libs you need:

• numpy
• matplotlib
• scipy
• shutil

Download the repo:

1. git clone https://github.com/PolyachenkoYA/molecules.git

Put the python code to where it will be visible (substitute your python version or path):

2. cd molecules/\!COMP

3. cp ./mylib_molecules.py $HOME/anaconda3/lib/python3.7/site-packages/mylib_molecules.py

Compile:

4. ./recompile_all.sh

Go to the working directory:

5. cd \!go

Run the full computation from generating a system to plotting results:

6. python full_cycle.py tst in -all

Go see the results:

7. cd ../../RES/DATA/tst/graph

These are visualized diagnostics of the system.

Parameters of the system are listed in 'RES/DATA/tst/param.dat'.