Steepest Descents: Tolerance (Fmax) = 1.00000e+00 Number of steps = 1000000 Step= 0, Dmax= 2.0e-02 nm, Epot= 4.74007e+05 Fmax= 4.37970e+05, atom= 1842 Step= 1, Dmax= 2.0e-02 nm, Epot= 7.19293e+04 Fmax= 3.57933e+04, atom= 2588 Step= 2, Dmax= 2.4e-02 nm, Epot= 3.56795e+04 Fmax= 9.52568e+03, atom= 2993 Step= 3, Dmax= 2.9e-02 nm, Epot= 3.46459e+04 Fmax= 1.50508e+04, atom= 2992 Step= 4, Dmax= 3.5e-02 nm, Epot= 2.99879e+04 Fmax= 1.37059e+04, atom= 2592 Step= 6, Dmax= 2.1e-02 nm, Epot= 1.30782e+04 Fmax= 4.02791e+03, atom= 1342 Step= 9, Dmax= 6.2e-03 nm, Epot= 1.04672e+04 Fmax= 1.87751e+03, atom= 2392 Step= 10, Dmax= 7.5e-03 nm, Epot= 1.02199e+04 Fmax= 3.76147e+03, atom= 1792 Step= 11, Dmax= 9.0e-03 nm, Epot= 1.01147e+04 Fmax= 4.34365e+03, atom= 2392 Step= 13, Dmax= 5.4e-03 nm, Epot= 7.19423e+03 Fmax= 1.91912e+03, atom= 2765 Step= 15, Dmax= 3.2e-03 nm, Epot= 6.81202e+03 Fmax= 2.03533e+03, atom= 2765 Step= 16, Dmax= 3.9e-03 nm, Epot= 6.37647e+03 Fmax= 3.00818e+03, atom= 2765 Step= 17, Dmax= 4.6e-03 nm, Epot= 6.07244e+03 Fmax= 2.75324e+03, atom= 2765 Step= 19, Dmax= 2.8e-03 nm, Epot= 5.60144e+03 Fmax= 8.43337e+02, atom= 2765 Step= 20, Dmax= 3.3e-03 nm, Epot= 5.49136e+03 Fmax= 3.08327e+03, atom= 2765 Step= 21, Dmax= 4.0e-03 nm, Epot= 5.09456e+03 Fmax= 2.09083e+03, atom= 2765 Step= 23, Dmax= 2.4e-03 nm, Epot= 4.83141e+03 Fmax= 8.78173e+02, atom= 2765 Step= 25, Dmax= 1.4e-03 nm, Epot= 4.78063e+03 Fmax= 1.07042e+03, atom= 2765 Step= 26, Dmax= 1.7e-03 nm, Epot= 4.51750e+03 Fmax= 1.00741e+03, atom= 2765 Step= 27, Dmax= 2.1e-03 nm, Epot= 4.46707e+03 Fmax= 1.77657e+03, atom= 2765 Step= 28, Dmax= 2.5e-03 nm, Epot= 4.35788e+03 Fmax= 1.28547e+03, atom= 915 Step= 30, Dmax= 1.5e-03 nm, Epot= 4.20725e+03 Fmax= 6.94208e+02, atom= 915 Step= 31, Dmax= 1.8e-03 nm, Epot= 3.97280e+03 Fmax= 1.39504e+03, atom= 915 Step= 32, Dmax= 2.2e-03 nm, Epot= 3.97165e+03 Fmax= 1.44422e+03, atom= 915 Step= 33, Dmax= 2.6e-03 nm, Epot= 3.85030e+03 Fmax= 1.70904e+03, atom= 915 Step= 35, Dmax= 1.6e-03 nm, Epot= 3.71519e+03 Fmax= 3.29197e+02, atom= 472 Step= 36, Dmax= 1.9e-03 nm, Epot= 3.32876e+03 Fmax= 1.57250e+03, atom= 915 Step= 39, Dmax= 5.6e-04 nm, Epot= 3.23180e+03 Fmax= 8.45033e+02, atom= 2765 Step= 42, Dmax= 1.7e-04 nm, Epot= 3.20617e+03 Fmax= 6.21543e+02, atom= 9153 Step= 50, Dmax= 1.6e-06 nm, Epot= 3.20591e+03 Fmax= 6.19379e+02, atom= 9155 Step= 51, Dmax= 1.9e-06 nm, Epot= 3.20911e+03 Fmax= 6.16887e+02, atom= 2765 Stepsize too small, or no change in energy. Converged to machine precision, but not to the requested precision Fmax < 1 Double precision normally gives you higher accuracy. writing lowest energy coordinates. Steepest Descents converged to machine precision in 52 steps, but did not reach the requested Fmax < 1. Potential Energy = 3.2059077e+03 Maximum force = 6.1937860e+02 on atom 915 Norm of force = 1.7839124e+02 gcq#24: "If You Touch Me, You'll Get Shocked" (Beastie Boys)