output:main
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output:main [2019/01/27 10:01] – 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 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. | ||
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Only available for tabulated potentials: | Only available for tabulated potentials: | ||
- | When compiled with '' | + | When compiled with the '' |
+ | |||
+ | ==== Error report | ||
+ | |||
+ | At the very end of each //potfit// run there will be an [[output:: | ||
==== Final potential | ==== 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 [[: | //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 [[: | ||
- | |||
- | ==== Temporary Potential File ==== | ||
- | |||
- | Every now and then, depending on the algorithm used, an intermediate potential is written to a [[output: | ||
==== IMD Potential File ==== | ==== IMD Potential File ==== | ||
- | Prefix of files to which the [[http:// | + | Prefix of files to which the [[http:// |
- | + | ||
- | ==== Plotting files ==== | + | |
- | + | ||
- | Two files can generated to be used with gnuplot: | + | |
- | * The [[output: | + | |
- | * The [[output: | + | |
- | + | ||
- | ==== Pair distribution file ==== | + | |
- | + | ||
- | If '' | + | |
==== LAMMPS potential file ==== | ==== LAMMPS potential file ==== | ||
- | If '' | + | If '' |
- | + | ||
==== 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.1548579689.txt.gz · Last modified: 2019/01/27 10:01 by daniel