Differences

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--- output:main [2019/01/27 10:00] – daniel
+++ output:main [2019/10/08 19:03] (current) – slongbottom
@@ Line 2: / Line 2: @@
 ====== 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// 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 ''output_prefix'' parameter is set in the parameter file (which is highly recommended).
 =====  Potfit Output Files  =====
@@ Line 9: / Line 12: @@
 Only available for tabulated potentials:
-When compiled with ''bindist'' option, a [[output:bindistfile]] will be created.
+When compiled with the ''bindist'' option, a [[bindistfile]] can be created.
+====  Error report  ====
+At the very end of each //potfit// run there will be an [[output::errors|error report]].
 ====  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 [[:parameters|endpot parameter]].
-====  Temporary Potential File  ====
-Every now and then, depending on the algorithm used, an intermediate potential is written to a [[output:tempfile|tempfile]].
 ====  IMD Potential File  ====
-Prefix of files to which the [[http://imd.itap.physik.uni-stuttgart.de/|IMD]] potentials are written, see [[:imd]].
+Prefix of files to which the [[http://imd.itap.physik.uni-stuttgart.de/|IMD]] potentials are written, see [[:imd|IMD]].
-====  Plotting files  ====
-Two files can generated to be used with gnuplot:
-  * The [[output:plotfile|plotfile]] is always created
-  * The [[output:plotpointfile|plotpointfile]] can be created for tabulated potentials if ''plotpointfile'' is set in the [[:parameters|parameter file]].
-====  Pair distribution file  ====
-If ''write_pair'' is set to ''1'' in the [[:parameters|parameter file]], the [[output:pair_distribution|pair distribution file]] will be written after the optimization.
 ====  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 [[output: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]].
 ====  Output files  ====
@@ Line 52: / Line 43: @@
 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.