[gmx-users] velocity-verlet giving nans

Elton Carvalho eltonfc at if.usp.br
Sun Jul 21 02:21:20 CEST 2013

On Fri, Jun 7, 2013 at 11:52 AM, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> If you want to suggest fixing any possible problem, please file an issue at
> redmine.gromacs.org

There is already a report in redmine with a suggestion on how to deal
with NaNs: http://redmine.gromacs.org/issues/941

On Thu, Jun 6, 2013 at 4:38 AM, Sikandar Mashayak <symashayak at gmail.com>wrote:
>  when I run 'mdrun' I am getting 'nan' in output from the
> first step itself.

Does mdrun keep running with NaN after NaN or does it stop with an
error message (or segfault for that matter)?

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

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