[gmx-users] compile mdrun for parallel run

[Marc Vogt]

I think you need a second -np 10 as an argument for mdrun_mpi

grompp -np 10 -v -f em.mdp -c b4em.gro -p complex.top -o em.tpr
mprun -np 10 mdrun_mpi -v -s em.tpr -o em.trr -c b4pr.gro -g em.log -e em.edr -np 10


Marc



> 
> Hi,
> 
> I have been trying compiling mdrun for parallel runs in a machine with 64
> processors with the SUNWhpc library. After many failures and some
> modifications, I compiled it successfully
> 
> >> i configure with this:
> configure --disable-fortran --enable-mpi --program-suffix=_mpi
> make mdrun
> make install-mdrun
> 
> >> then i try running it:
> grompp -np 10 -v -f em.mdp -c b4em.gro -p complex.top -o em.tpr
> mprun -np 10 mdrun_mpi -v -s em.tpr -o em.trr -c b4pr.gro -g em.log -e em.edr
> 
> error that i got in "mprun":
> Fatal error: run input file em.tpr was made for 10 nodes,
>              while mdrun_mpi expected it to be for 1 nodes.
> 
> >> if i run with "-np 10" option for mdrun, another error appears:
> mprun -np 10 mdrun_mpi -v -s em.tpr -o em.trr -c b4pr.gro -g em.log -e em.edr -np 10
> 
> Fatal error: GROMACS compiled without MPI support - can't do parallel runs
> 
> I have checked over the mailing list and the methods mentioned, but it
> still doesn't work. Can anyone help? Tks.
> 
> Utako
> 
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