potfit wiki

open source force-matching

User Tools

Site Tools

output:main

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
output:main [2019/01/27 10:08] – danieloutput:main [2019/10/08 19:03] (current) – slongbottom
Line 2: Line 2:
 ====== Output ====== ====== 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// prints information on the minimization progress to the standard output. Additionally all input and output file names are also written to standard output. 
  
Line 11: Line 12:
  
 Only available for tabulated potentials: 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  ==== ====  Error report  ====
  
-[[output::errors]].+At the very end of each //potfit// run there will be an [[output::errors|error report]].
  
 ====  Final potential  ==== ====  Final potential  ====
Line 23: Line 24:
 ====  IMD Potential File  ==== ====  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]].
  
 ====  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 [[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  ==== ====  Output files  ====
Line 44: Line 45:
 ====  Pair distribution 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.+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  ==== ====  Plotting files  ====
  
 Two files can generated to be used with gnuplot:  Two files can generated to be used with gnuplot: 
-  * The [[output:plotfile|plotfile]] is always created +  * The [[plotfile|plotfile]] is always created 
-  * The [[output:plotpointfile|plotpointfile]] can be created for tabulated potentials if ''plotpointfile'' is set in the [[:parameters|parameter file]].+  * The [[plotpointfile|plotpointfile]] can be created for tabulated potentials if ''plotpointfile'' is set in the [[:parameters|parameter file]].
  
 ====  Temporary Potential File  ==== ====  Temporary Potential File  ====
  
-Every now and then, depending on the algorithm used, an intermediate potential is written to a [[output:tempfile|tempfile]].+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.
output/main.1548580131.txt.gz · Last modified: 2019/01/27 10:08 by daniel