[gmx-users] gromacs error

Wes Barnett w.barnett at columbia.edu
Mon Sep 11 15:36:12 CEST 2017

On Mon, Sep 11, 2017 at 8:44 AM, Vidya R <vidyadevi2811 at gmail.com> wrote:

> Hi,
> When I give these two commands
> gmx grompp -f mdp/min.mdp -o min -pp min -po min
> gmx mdrun -deffnm min
> I get this error.
> What to do?
> Reading file min.tpr, VERSION 5.0.2 (single precision)
> tMPI error: tMPI Initialization error (in valid comm)
> Thanks,
> Vidya.R

I can't speak to that exact error, but there have been several bug fix
releases to the 5.0.x series since 5.0.2, so an upgrade may be in order. I
would even suggest upgrading to the latest release (2016.x series).

James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group <http://www.columbia.edu/cu/kumargroup/>
Columbia University
w.barnett at columbia.edu

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