output:main
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output:main [2018/09/23 11:02] – ↷ Links adapted because of a move operation daniel | output:main [2019/10/08 19:03] (current) – slongbottom | ||
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====== Output ====== | ====== 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 '' | ||
- | ===== 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 '' |
- | //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 [[: | + | ===== Potfit Output Files ===== |
- | ==== | + | ==== |
- | Every now and then, depending on the algorithm used, an intermediate potential is written to a [[output: | + | Only available for tabulated potentials: |
+ | When compiled with the '' | ||
- | ==== | + | ==== |
- | Prefix | + | At the very end of each //potfit// run there will be an [[output:: |
- | ==== | + | ==== |
- | Two files can generated | + | //potfit// always writes the potential achieved in minimization |
- | * The [[output: | + | |
- | * The [[: | + | |
- | ==== | + | ==== |
- | If '' | + | Prefix of files to which the [[http:// |
==== LAMMPS potential file ==== | ==== LAMMPS potential file ==== | ||
- | If '' | + | If '' |
- | + | ||
- | ==== Dist file ==== | + | |
- | + | ||
- | For tabulated potentials: | + | |
- | When compiled with '' | + | |
==== Output files ==== | ==== Output files ==== | ||
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All these files contain header lines, describing the following data. | All these files contain header lines, describing the following data. | ||
+ | ==== Pair distribution file ==== | ||
+ | |||
+ | If '' | ||
+ | |||
+ | ==== 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 '' | ||
+ | |||
+ | ==== 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 '' |
output/main.1537693359.txt.gz · Last modified: 2018/09/23 11:02 by daniel