Final Project code for Software Engg course I took in Fall 2015 (CS294-73) by Phil Colella. Code was written jointly by Sukanya Sasmal, Saurabh Belsare and myself. The software can perform molecular dynamics simulations of Na/Cl atoms. The PDF files in the directory, particularly in src/finalproj_writeup.pdf has information about the implementation. Also documentation created using doxygen can be found in src/documentation.pdf.
Running the Code
We have provided a Makefile (GNUMakefile) that can be used to compile the code on any machine, provided the correct compiler and FFTW libraries are specified in the Makefile. Default input files for running the simulation have been provided (runtime.cfg and SodiumChloride.prm). The executable that is created is MD.exe. Once the code is compiled, the user needs to type in ./MD.exe –p runtime.cfg. This should run the simulation.