This package contains simplified MD code with multi-threading parallelization for simulating atoms with a Lennard-Jones potential.

The bundled makefiles are set up to compile the executable once with OpenMP disabled and once with OpenMP enabled with each build placing the various object files in separate directories.

The examples directory contains 3 sets of example input decks and the reference directory the corresponding outputs.

Type: make to compile everything and: make clean to remove all compiled objects

Using cmake

To compile using cmake follow the steps:

mkdir build 
cd build
cmake ..
cmake --build

• make or make serial to compile everything
• ctest to run the tests (or make check to check with the examples)
• make clean to remove all compiled files