Differences

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--- output [2013/02/28 13:29] – created daniel
+++ output:main [2019/10/08 19:03] (current) – slongbottom
@@ Line 1: / Line 1: @@
-__NOTOC__
+~~NOTOC~~
-''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 <tt>output_prefix</tt> parameter is set in the parameter file (which is strongly recommended).
+====== Output ======
+----
-== Potfit Output Files ==
+//potfit// prints information on the minimization progress to the standard output. Additionally all input and output file names are also written to standard output.
-=== Final potential ===
+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).
-''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 [[:Category:Parameters|endpot parameter]].
+=====  Potfit Output Files  =====
-=== Temporary Potential File ===
+====  Binned distribution file  ====
-Every now and then, depending on the algorithm used, an intermediate potential is written to a [[Tempfile|tempfile]].
+Only available for tabulated potentials:
+When compiled with the ''bindist'' option, a [[bindistfile]] can be created.
-=== IMD Potential File ===
+====  Error report  ====
-Prefix of files to which the [http://imd.itap.physik.uni-stuttgart.de/ IMD] potentials are written, see [[IMD]].
+At the very end of each //potfit// run there will be an [[output::errors|error report]].
-=== Plotting files ===
+====  Final potential  ====
-Two files can generated to be used with gnuplot:
+//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 [[:parameters|endpot parameter]].
-* The [[Plotfile|plotfile]] is always created
-* The [[Plotpointfile|plotpointfile]] can be created for tabulated potentials if <tt>plotpointfile</tt> is set in the [[:Category:Parameters|parameter file]].
-=== Pair distribution file ===
+====  IMD Potential File  ====
-If <tt>write_pair</tt> is set to <tt>1</tt> in the [[:category:Parameters|parameter file]], the [[Pair_distribution|pair distribution file]] will be written after the optimization.
+Prefix of files to which the [[http://imd.itap.physik.uni-stuttgart.de/|IMD]] potentials are written, see [[:imd|IMD]].
-=== LAMMPS potential file ===
+====  LAMMPS potential file  ====
-If <tt>write_lammps</tt> is set to <tt>1</tt> in the [[:category:Parameters|parameter file]], ''potfit'' will write a potential file for [http://lammps.sandia.gov/ LAMMPS]. This feature does not work for all potentials, for details see [[Lammps]].
+If ''write_lammps'' is set to ''1'' in the [[:parameters|parameter file]], //potfit// will write a potential file for [[http://lammps.sandia.gov/|LAMMPS]]. This feature does not work for all potentials, for details see [[lammps|LAMMPS]].
-=== Dist file ===
+====  Output files  ====
-For tabulated potentials:
+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.\\
-When compiled with <tt>dist</tt> option, a [[Distfile|distfile]] will be created.
-=== Output files ===
-If the <code>output_prefix</code> 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.force'' contains the calculated and reference forces\\
-;output_prefix.energy
+''output_prefix.energy'' contains the calculated and reference energies\\
-:contains the calculated and reference energies
+''output_prefix.stress'' contains the calculated and reference stresses\\
-;output_prefix.stress
+''output_prefix.punish'' contains the different punishments (EAM only)\\
-:contains the calculated and reference stresses
+''output_prefix.rho_loc'' local electron density (EAM only)
-;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.
+====  Pair distribution file  ====
+If ''write_pair'' is set to ''1'' in the [[:parameters|parameter file]], the [[pair_distribution|pair distribution file]] will be written after the optimization.
+====  Plotting files  ====
+Two files can generated to be used with gnuplot:
+  * The [[plotfile|plotfile]] is always created
+  * The [[plotpointfile|plotpointfile]] can be created for tabulated potentials if ''plotpointfile'' is set in the [[:parameters|parameter file]].
+====  Temporary Potential File  ====
+Every now and then, depending on the algorithm used, an intermediate potential is written to a [[tempfile|tempfile]].
+====  Potential ensemble file  ====
+Only available for analytic potentials:
+When compiled with the ''uq'' option, an [[ensemblefile]] can be created.