CHANGING

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

CMake implementation

We created three CMakeLists.txt file, mimicking the three correspondent Makefile respectively in the 02-ljmd/, 02-ljmd/Obj-serial/, and 02-ljmd/examples/ folder. In particular

• The CMakeLists.txt file in 02-ljmd/ set the compiler, the subdirectories for the further cmake files and the make targets (clean and check)
• The CMakeLists.txt file in 02-ljmd/Obj-serial/ build the object file and executable with the appropriate flags, set target for cleaning
• The CMakeLists.txt file in 02-ljmd/examples/ copies examples and reference files in the respective build/ subdirectory, set target and commands for check. NB the check for the argon_2916.dat files are commented out as they fail (but they already fail in the make only version)

The commands

mkdir build; cd build; cmake ..; cmake --build .

create the build/ folder containing the ljmd-serial.x executable, which is a replica of the one obtained via the Makefiles. Once inside the folder, cd build, one can execute make check and make clean.