[gmx-users] compile mdrun for parallel run

[Shirley Siu]

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