[gmx-users] Question from freshman

zpxu zp.xu at mf.mpg.de
Mon Aug 19 14:47:12 CEST 2002

I run steep energy minimization, and get such information:
Step= 1209, Dmax= 1.5e-05 nm, Epot=  1.86323e+05 Fmax= 3.43852e+04, atom= 178
Step= 1211, Dmax= 9.0e-06 nm, Epot=  1.86323e+05 Fmax= 5.74881e+03, atom= 134
Step= 1212, Dmax= 1.1e-05 nm, Epot=  1.86323e+05 Fmax= 1.63386e+04, atom= 178
Step= 1214, Dmax= 6.5e-06 nm, Epot=  1.86323e+05 Fmax= 1.06725e+04, atom= 188
Step= 1217, Dmax= 1.9e-06 nm, Epot=  1.86323e+05 Fmax= 5.74889e+03, atom= 134
Stepsize too small (9.72318e-07 nm)Converged to machine precision,
but not to the requested precision (1000)

writing lowest energy coordinates.

Back Off! I just backed up SWNT_b4md.gro to ./#SWNT_b4md.gro.5#

Steepest Descents did not converge in 1218 steps
  Potential Energy  =  1.86323e+05
Maximum force:  1.06725e+04
what is the reason possibly?
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