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Output


potfit prints information on the minimization progress to the standard output. Additionally all input and output files used 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 strongly recommended).

Potfit Output Files

Final potential

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.

Temporary Potential File

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

IMD Potential File

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

Plotting files

Two files can generated to be used with gnuplot:

Pair distribution file

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

LAMMPS potential file

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.

Dist file

For tabulated potentials: When compiled with dist option, a distfile will be created.

Output files

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.

output.txt ยท Last modified: 2013/03/01 09:58 by daniel