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 Howerer LAM is obsolete,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
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