Installation and execution

The code is packaged as a zip file, with the version number as the filename.

This is extracted with the unzip command:

$ unzip v1.0.4.zip

This creates a directory named gdmc_1.0.4 that contains the source code files, makefile, documentation directory and an examples directory containing example input and potential energy surface files.

To compile the code, first change into the gdmc_x.x.x directory. The code has been tested with the gfortran compiler, which must be available from the command line. The compiler can be changed by editing the Makefile. It is not guaranteed to work for other compilers, but it shouldn't be a problem. To compile the code, simply type:

$ make

This creates an executable in the same directory called gdmc

The program is then run in the command line. It requires no standard input, but writes to standard output, which can be piped into an output file:

$ ./gdmc > outputfile

The code requires four formatted files in the directory in which it is run: gkin.dat, ens.dat, iens.dat and system.in

In addition to the standard output, it creates three output files by default: tens.out, system.out and system.xyz. Depending on the input options it can also create the files: vacs.xyz, ints.xyz and link.xyz, which give vacancy, interstitial and interlayer di-vacancy coordinates respectively.