[gmx-users] Minimization problem
eltonfc at if.usp.br
Wed Jan 16 18:19:47 CET 2013
On Wed, Jan 16, 2013 at 3:11 PM, Marcelo Depolo <marcelodepolo at gmail.com> wrote:
> Thanks, Elton.
> I appreciate your answer, but my question was about the Warning error. The
> convergence value was set ok. The minimization do not go further because
> the error:
> *"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"*
> Anyone knows about this particular error message?
Sorry, I missed that part.
The minimization really stops because of the small stepsize. The
warning you mentioned is probably not directly related to mdrun
What's your nstenergy value set in the mdp file?
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
More information about the gromacs.org_gmx-users