[gmx-users] MPI Compilation of GROMACS

Erik Lindahl lindahl at stanford.edu
Sat Feb 9 00:38:27 CET 2002

"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

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...



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