[gmx-users] MPI Compilation of GROMACS

[Erik Lindahl]

"Xiang(Simon) WANG" wrote:

> Hi, Dear GMX Users:
>
> I am trying to compile GROMACS with --enable-mpi on a SGI Onyx2 IRIX 6.5
> machine. The fftw-2.1.3 --enable-mpi compilation was OK by linking w/
> mpich-1.2.3:
>
> setenv CPPFLAGS '-I/user2/amy/mpich-1.2.3/include'
> setenv LDFLAGS '-L/user2/amy/mpich-1.2.3/lib'
> setenv LDADD -lmpi
>
> However the GROMACS with --enable-mpi configure reported error:
>
> checking whether the MPI cc command works... configure: error: Cannot
> compile and link MPI code with cc
>
> Please give me any suggestions. Also Is there a way to use the the SGI
> Message Passing Toolkit (MPT) for GROMACS compilation?
>
> Thanks in advance.
>
> X.

Hi Xiang,

The part of the configure script that fails simply tries to compile and
link a trivial program that calls MPI_Init, but apparently that doesn't
work on your system.

My first step would be to check the contents of config.log and determine
why it fails ;-) If that doesn't make this better, just post it to the
list.

You might also have to set the MPI-enabled C compiler with the MPICC
variable, but this should probably work anyway if it did for fftw...

Cheers,

Erik