[gmx-users] Minimization problem

[Elton Carvalho]

On Wed, Jan 16, 2013 at 8:37 AM, Marcelo Depolo <marcelodepolo at gmail.com> wrote:
>
> I was minimizing my system (with only proteins) and i got this error in the
> log:
>
> *Polak-Ribiere Conjugate Gradients:
>    Tolerance (Fmax)   =  1.00000e-01
>    Number of steps    =           -1
>    F-max             =  4.76837e+04 on atom 3684
>    F-Norm            =  2.99917e+02
>
>
> Stepsize too small, or no change in energy.
> Converged to machine precision,
> but not to the requested precision Fmax < 0.1
>
> WARNING: there may be something wrong with energy file prt_cg.edr
> Found: step=-1, nre=36, nblock=0, time=-1.
> Trying to skip frame expect a crash though*
>

http://www.gromacs.org/Documentation/Errors#Stepsize_too_small.2c_or_no_change_in_energy._Converged_to_machine_precision.2c_but_not_to_the_requested_precision

--
Elton Carvalho
Tel.: +55 11 3091-6985/6922
Dept Física dos Materiais e Mecânica
Instituto de Física
Universidade de São Paulo
P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil