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

[Mark Abraham]

Jussi Lehtola wrote:
> 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 Howerer LAM is obsolete,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

This is true, and the LAM maintainers say

"LAM/MPI is now in a maintenance mode. Bug fixes and critical patches 
are still being applied, but little real "new" work is happening in 
LAM/MPI."

on their website http://www.lam-mpi.org/.

However unless one is comfortable removing the old lam package to avoid 
conflicts, it is much simpler (and still correct) for a user new to MPI 
compilation of GROMACS to simply install the package lam-devel using the 
mechanism for their OS.

Mark