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it call l-bfgs-b routine till: - the convergence criteria defined in cg.optional are reached (f(i,j)<fmax for all i,j) - the algorithm is not able to find the smaller energy in spite of f>fmax - the maximum number of steps exceeds
iquench = -5
This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there.
0.1 ! max displacement - not use in BFGS 0.5 ! dummy argument - not use in BFGS 0.00000001 ! total energy tolerance - not use in BFGS 0.001 ! fmax - force tolerance - end of minimization if fij<fmax 10000 ! Max number of opt steps 3 ! Max number of restarts
iquench = -6 dt = 0.5 !timestep in MD
This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there.
0.1 ! max displacement 0.5 ! dummy argument - not use in FIRE 0.0 ! total energy tolerance - the walker can make step uphill if Enew-Emin<Etol, Etol=0 => only downhill steps allowed 0.001 ! fmax - force tolerance - end of minimization if fij<fmax 10000 ! Max number of opt steps 100 ! Max number of restarts (the algorithm is restarted after "uphill step"-it can be big number")