Differences

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--- output [2013/02/28 13:29] – created daniel
+++ output:main [2019/01/27 10:45] – daniel
@@ 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// prints information on the minimization progress to the standard output. Additionally all input and output file names are also written to standard output.
-== Potfit Output Files ==
+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).
-=== Final potential ===
+=====  Potfit Output Files  =====
-''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]].
+====  Binned distribution file  ====
-=== Temporary Potential File ===
+Only available for tabulated potentials:
+When compiled with the ''bindist'' option, a [[bindistfile]] can be created.
-Every now and then, depending on the algorithm used, an intermediate potential is written to a [[Tempfile|tempfile]].
+====  Error report  ====
-=== IMD Potential File ===
+At the very end of a //potfit// run there will be an [[output::errors|error report]].
-Prefix of files to which the [http://imd.itap.physik.uni-stuttgart.de/ IMD] potentials are written, see [[IMD]].
+====  Final potential  ====
-=== Plotting files ===
+//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]].
-Two files can generated to be used with gnuplot:
+====  IMD Potential File  ====
-* 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 ===
+Prefix of files to which the [[http://imd.itap.physik.uni-stuttgart.de/|IMD]] potentials are written, see [[:imd|IMD]].
-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.
+====  LAMMPS potential file  ====
-=== LAMMPS potential file ===
+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]].
-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]].
+====  Output files  ====
-=== Dist file ===
+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:
-For tabulated potentials:
+''output_prefix.force'' contains the calculated and reference forces\\
-When compiled with <tt>dist</tt> option, a [[Distfile|distfile]] will be created.
+''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)
-=== Output files ===
+All these files contain header lines, describing the following data.
-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.
+====  Pair distribution file  ====
-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 [[: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]].