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output:errors

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Error report


Before exiting, potfit will print out an error report which contains information about the errors generated by the potential.

###### error report ######
total error sum = 119.010627 (3173 contributions including 3108 forces, 8 energies and 48 stresses)
sum of force-errors  = 1.109556e+02             ( 93.232% - av: 3.570000e-02)
sum of energy-errors = 8.860764e-01             ( 0.745% )
sum of stress-errors = 7.168961e+00             ( 6.024% )
root-mean-square deviations:
force   7.098293e-02    (70.982927 meV/A)
energy  3.276477e-02    (32.764770 meV)
stress  7.729252e-02    (0.482475 MPa)

Runtime: 0 hours, 3 minutes and 18 seconds.
249392 force calculations, each took 0.000794 seconds
output/errors.1548582248.txt.gz ยท Last modified: 2019/01/27 10:44 by daniel