5.2 Compiling the AITRANSS module

The build system of aitranss is now integrated with FHI-aims’ cmake-based build system. That is, to build aitranss, one has to execute make aitranss in the FHI-aims build directory after the Makefiles have been generated by cmake. The executable will be located in the same directory.

In contrast to FHI-aims, the current release of aitranss is not yet based on MPI. You can use use a fortran compiler option(s), aka "-openmp" and "-O2" for Intel’s ifort, to enable the auto-parallelizer to build a multithreaded code based on OpenMP directives.

However, there have recently been some issues in Slack with the multithreaded code returning wrong results, so using the serial version of the code is encouraged.

We advise you as well to copy a script tcontrol.aims.x found in the directory tcontrol.script/ to the directory bin/ of the FHI-aims installation, and to make files in that directory accessible for the execution from a command line by adjusting your shell variable PATH.