[gmx-users] Fwd: Help regarding Gromac installation with MPI

[sachin hegde]

I tried it with the -o topol.trp from the grompp, it still doesnt
recognize the mpirun.
It says
Line 0: /usr/bin/env...unable to find file or directory..
unable to start all children.
Line 0: /usr/bin/env...unable to find file or directory..
Timeout alarm..
Mpirun: cleaning all instataltions....mpirun:done.

Any suggestions?
Thankx.
Sachin.

On 1/27/06, Christoph Weise <cfweise at yahoo.com> wrote:
> Isn't there a '-o topol.tpr' missing from the grompp
> call?
>
> --- sachin hegde <itssach75 at gmail.com> wrote:
>
> > Hello,
> >
> > I am trying to run the Gromacs benchmark with
> > ammasso 1100 according
> > to this doc :http://www.ammasso.com/tt_gromacs.pdf
> > and am stuck at the last step, that is at the mpirun
> > command. I was able to
> > do
> >
> > grompp -f cutoff.mdp
> > -c conf.gro -p topol.top -po mdout.mdp -shuffle
> > -sort -np 4
> >
> > The next step is to run mpirun
> > mpirun -np 4
> > ~/gromacs/g321/x86_64-unknown-linux-gnu/bin/mdrun -s
> > topol.tpr
> > -o traj.trr -c confout.gro -e ener.edr -g md.lot -np
> > 4
> >
> > This step doesnt seem to work as it says that the
> > file or command was
> > not found. I am pointing them to the correct paths,
> > but dont know why
> > its not recognizing it.
> >
> > Tried linking the the mdrun binary
> > (~/gromacs/g321/.../mdrun) to the
> > current directory (i.e., where your topol.tpr is),
> > and then use
> > 'mpirun -np 4
> > /mdrun -s topol.tpr', as suggested by Anton, but
> > still doesnt work,
> > gives me the error
> > Line 0: /usr/bin/env...unable to find file or
> > directory..
> > Thankx in advance,
> > Regards,
> > Sachin.
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