open source force-matching https://www.potfit.net/wiki/ Wed, 29 Apr 2026 13:30:32 +0000 FeedCreator 1.8 https://www.potfit.net/wiki/lib/exe/fetch.php?media=wiki:logo.png https://www.potfit.net/wiki/ https://www.potfit.net/wiki/doku.php?id=output:bindistfile&rev=1548579972 Binned distribution file ---------- Information on how often each segment (between two sampling points) of the various functions is used in force calculation is printed to the file given by the parameter bindist_file. To enable this feature, compile $r=1,2,3$$1.5$$2.5$ anonymous@undisclosed.example.com (Anonymous) Sun, 27 Jan 2019 09:06:12 +0000 https://www.potfit.net/wiki/doku.php?id=output:ensemblefile&rev=1570554934 Ensemblefile ---------- The ensemblefile.uq output by the uncertainty quantification ensemble method compilation contains the list of accepted MCMC potentials, see uncertainty quantification. Format The file begins by outputting the calculated Hessian followed by a row listing its eigenvalues. This is followed by the corresponding matrix of eigenvectors, with the eigenvectors of each principle axes in each column, directly underneath it's related eigenvalue. Then the accepted MCMC steps are… anonymous@undisclosed.example.com (Anonymous) Tue, 08 Oct 2019 17:15:34 +0000 https://www.potfit.net/wiki/doku.php?id=output:errors&rev=1548583023 Error report ---------- Before exiting, potfit will print out an error report which contains information about the errors generated by the potential. Here is what it might look like: ###### error report ###### total error sum = 119.010627 (3173 contributions including 3108 forces, 8 energies and 48 stresses) sum of force-errors = 1.109556e+02 ( 93.232% - av: 3.570000e-02) sum of energy-errors = 8.860764e-01 ( 0.745% ) sum of stress-errors = 7.168961e+00 … anonymous@undisclosed.example.com (Anonymous) Sun, 27 Jan 2019 09:57:03 +0000 https://www.potfit.net/wiki/doku.php?id=output:lammps&rev=1565517870 LAMMPS ---------- potfit supports writing the following potentials in LAMMPS format: * PAIR * EAM * ADP * Stillinger-Weber * Tersoff If write_lammps is set to 1 in the parameter file, a potential in the corresponding LAMMPS format will be written in the postprocessing stage of anonymous@undisclosed.example.com (Anonymous) Sun, 11 Aug 2019 10:04:30 +0000 https://www.potfit.net/wiki/doku.php?id=output:main&rev=1570554192 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 anonymous@undisclosed.example.com (Anonymous) Tue, 08 Oct 2019 17:03:12 +0000 https://www.potfit.net/wiki/doku.php?id=output:pair_distribution&rev=1537693387 Pair Distribution ---------- The pair distribution functions can be enabled by setting write_pair 1 in the parameter file. The file will be written after the configuration file has been read and the initialization is complete. It has the name of the configuration file with the suffix anonymous@undisclosed.example.com (Anonymous) Sun, 23 Sep 2018 09:03:07 +0000 https://www.potfit.net/wiki/doku.php?id=output:plotfile&rev=1537778598 Plotfile ---------- The plotfile contains an interpolated version of the potentials, which can be used for plotting the potentials. For tabulated potentials there is also the plotpointfile which contains only the data at the sampling points. Format The format is very simple, the potentials are written in the same order as in the potential file and are separated by two empty lines. anonymous@undisclosed.example.com (Anonymous) Mon, 24 Sep 2018 08:43:18 +0000 https://www.potfit.net/wiki/doku.php?id=output:plotpointfile&rev=1537693372 Plotpointfile ---------- If plotpointfile is defined in your parameter file, potfit will write this file after the optimization is complete. The plotpointfile contains a special representation of the potentials, only including the datapoints corresponding to parameters in the optimization. If you need the interpolated potentials, take a look at the anonymous@undisclosed.example.com (Anonymous) Sun, 23 Sep 2018 09:02:52 +0000 https://www.potfit.net/wiki/doku.php?id=output:sidebar&rev=1570558716 Main page ---------- Download Publications Contact About potfit User Guide * Compiling potfit * Options * Running potfit * Parameters * Configuration files * Potential models * Potential files * Interactions * Algorithms * Output * Binned distributions * Error report * LAMMPS * Plotfile * Plotpointfile * Pair distribution * Tempfile * Ensemblefile * Units * Utilities * Limitations Examples * Configurations * Potentials * Parameter… anonymous@undisclosed.example.com (Anonymous) Tue, 08 Oct 2019 18:18:36 +0000 https://www.potfit.net/wiki/doku.php?id=output:tempfile&rev=1537693336 Tempfile ---------- The tempfile is written regularly during a simulation, depending on the optimization algorithm. It always contains the potential with the currently lowest sum of squares. The file can be used to plot the current potential to see if it contains some unwanted features. anonymous@undisclosed.example.com (Anonymous) Sun, 23 Sep 2018 09:02:16 +0000