On Wed, Jan 16, 2013 at 3:11 PM, Marcelo Depolo <[email protected]> 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? > Thanks!
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 stopping. What's your nstenergy value set in the mdp file? -- 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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
