After having compiled a potfit binary with the desired options, it is recommended to create a new folder for each potfit run. This folder needs to contain at least the parameter, configuration and potential files as well as any other optional files.

A potfit run can be started like this:

potfit_binary <parameter_file>

The name of the potfit binary depends on the selected potential model and interaction. The parameter file contains all further parameters describing the optimization.

potfit supports MPI parallelization. If MPI is enabled, the number of MPI processes must be stated at the program start. This is usually done with a (system dependent) startup script like the following one:

mpirun -np P potfit_binary <parameter_file>

Here, P is the number of MPI processes.

If MPI is enabled, the reference configurations will be split among the available processors. If you have 10 configurations, it doesn't make sense to use more than 10 CPUs.