Warren Gallin wrote:
Can someone tell me what the Dmax value is that is output to the
terminal during energy minimization?
Dmax is the largest step size taken.
Example output:
Step= 2164, Dmax= 6.2e-03 nm, Epot= -1.17364e+06 Fmax= 8.49209e+02,
atom= 56
Step= 2165, Dmax= 7.5e-03 nm, Epot=
Can someone tell me what the Dmax value is that is output to the
terminal during energy minimization?
Example output:
Step= 2164, Dmax= 6.2e-03 nm, Epot= -1.17364e+06 Fmax= 8.49209e+02,
atom= 56
Step= 2165, Dmax= 7.5e-03 nm, Epot= -1.17365e+06 Fmax= 1.05171e+04,
atom= 56
Step= 2166, Dmax=
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