[gmx-users] mpi.h is missing...

[Jussi Lehtola]

On Mon, 2008-05-12 at 13:43 +0700, Dmitri Dubov wrote:
> Dear GMX users,
> 
> 
> Sorry for my stupid question, but unfortunately I'am very poor
> programmer...
> 
> Earlier I have installed gromacs 3.3.3 under SUSE Linux 10.3 both in
> single and in double precision mode. Both versions work well. Now I
> try to add MPI version of mdrun (useful for my Dual Core Intel
> machine!). lam-mpi and libaio have been installed. But building
> mdrun_mpi I fail to pass "configure" step. The error is "Cannot
> compile and link MPI code with cc". 
> 
> In config.log I see the reason: cc does not find mpi.h. I look for
> this header through the whole filesystem - any *mpi.h is really
> missing!

You must install the LAM development package. Howerer LAM is obsolete,
it's better to use OpenMPI. Install the packages openmpi and
openmpi-devel, and then use mpicc to compile Gromacs (mpif77 for Fortran
77 and mpif90 for Fortran 90). To run use

grompp -np (number of processes) (normal args) to initialize
and
mpirun -np (number) mdrun -np (number) (args)

Hope this solves your problem.
-- 
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50673
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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