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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
Plotting files
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.
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.