[gmx-users] gromacs error
mark.j.abraham at gmail.com
Mon Sep 11 15:57:26 CEST 2017
Yeah I've never seen that, so I assume it's something weird related to how
GROMACS was originally compiled vs how the system has been updated since.
Since a rebuild is the way to investigate that, definitely update to at
least the latest 5.0.x while you do it.
On Mon, Sep 11, 2017 at 3:36 PM Wes Barnett <w.barnett at columbia.edu> wrote:
> 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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