Energies
In the on screen section of this manual it has already been mentioned that the energy is reported every Erep'th iteration to screen. Besides this on screen report the same information is also send to file. The name of this file is specified by the option outpfile in the input options file (by default the name of this file is outp.dat). The only difference between the on screen and the file version of the energy reports, is that descriptive captions (such as Elj, Ekin and Rho) are omitted from the file version. Consequently an energy output file looks like
... 25010 -7.129874618 1.137151246 1.437527059 0.987338066 0.151358977 -2.808485581 2.248507646 -7.148628083 0.675551116 -0.281059474 305.51188 25015 -7.114523552 1.141846244 1.461494224 1.255117774 0.049020268 -2.820201756 2.232946330 -7.156145577 0.675551116 -0.256545097 306.34159 25020 -7.070327484 1.134454794 1.455979266 1.261148691 0.003275996 -2.844934705 2.209817181 -7.162875922 0.675551116 -0.126386613 307.23995 ...
The lines corresponds with the iterations at which the energy is reported (in this example every 5 iterations). The columns are similar to the ones described in the on screen version of the energy output. Omitting the captions allows the output energy data file to be easily analyzed in any type of program. However, the first line of the energy output file tells the user what to find in each column. This line is preceded by an output comment symbol (by default #).
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