parallel_lennard_jones_md

Prerequisites

• Recent Python installation
• Recent Qt installation with qmake
• OpenMPI

Usage (see script for details)

• Simply run the run.py Python script:

  python run.py

Usage on computer lab

• You need to start mpd first:

  mpd &

Usage on Abel

• Compile program with

  make -f make_abel

Custom geometries

• See md_geometry.py and program/create_cylinder/create_cylinder.cpp
• Good luck!
• (In order to use md_statistics to calculate permeability, flow in z-direction is assumed)