Output

potfit prints information on the minimization progress to the standard output. Additionally all input and output file names are also written to standard output.

The output of the optimization will also be written to standard output unless the output_prefix parameter is set in the parameter file (which is highly recommended).

Only available for tabulated potentials: When compiled with the bindist option, a bindistfile can be created.

At the very end of each potfit run there will be an error report.

potfit always writes the potential achieved in minimization to a file using the same format as for the input potential. The name of this file is specified by the endpot parameter.

Prefix of files to which the IMD potentials are written, see IMD.

If write_lammps is set to 1 in the parameter file, potfit will write a potential file for LAMMPS. This feature does not work for all potentials, for details see LAMMPS.

If the output_prefix parameter is set in the configuration file, potfit will write several files, else all information will be printed to standard output.
In detail the files written are:

output_prefix.force contains the calculated and reference forces
output_prefix.energy contains the calculated and reference energies
output_prefix.stress contains the calculated and reference stresses
output_prefix.punish contains the different punishments (EAM only)
output_prefix.rho_loc local electron density (EAM only)

All these files contain header lines, describing the following data.

If write_pair is set to 1 in the parameter file, the pair distribution file will be written after the optimization.

Two files can generated to be used with gnuplot:

• The plotfile is always created
• The plotpointfile can be created for tabulated potentials if plotpointfile is set in the parameter file.

Every now and then, depending on the algorithm used, an intermediate potential is written to a tempfile.

Only available for analytic potentials: When compiled with the uq option, an ensemblefile can be created.