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

[Christoph Weise]

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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