Compiling

Peacemaker is a modern FORTRAN code and thus requires a modern FORTRAN compiler. We recommend a recent version of gfortran which is used for active development. Before compiling Peacemaker, make sure that the following dependencies are installed:

Meson and Ninja are build systems that help to configure and compile the code efficiently. To compile Peacemaker, follow these steps:

  1. Clone the Peacemaker repository from GitHub:

    git clone git@github.com:kirchners-manta/peacemaker4.git

  2. Navigate to the cloned directory:

    cd peacemaker4/pm4

  3. Create a build directory using Meson:

    meson setup build

  4. Build the code using Ninja:

    ninja -C build

  5. Optionally, run tests to ensure everything is working correctly:

    ninja -C build test
build/test/tester

A run time optimized binary called peacemaker is created in the build directory. In case of errors, you can adjust the meson.build to suit your system configuration. We recommend the following compiler flags for optimal performance:

  • -O3 highest optimization level that guarantees standard compliance

  • -fopenmp OpenMP parallelization

  • -flto link-time optimization

Note

Older versions of gfortran are subject to a bug which prevents OpenMP parallelization. If you receive the error message ``Attempting to allocate already allocated variable ib ``, compile without OpenMP support, or upgrade to a newer compiler version.

Running

Two input files are required to run Peacemaker. The first is the QCE-input file, which contains all necessary information about the system to be investigated as well as the parameters to be sampled. The second is the clusterset file, which contains the paths to the structure and the frequency files of each cluster, as well as information about the clusters, such as their composition or energy. More details on the structure of these files are given in the following sections.

Peacemaker can be run from the command line as follows:

peacemaker <QCE-input file> <clusterset file>

If Peacemaker was compiled with OpenMP support, it can be run in parallel by specifying the number of threads:

OMP_NUM_THREADS=<number of threads> peacemaker <QCE-input file> <clusterset file>