[gmx-users] Compiling gromacs with MPI

[Leonardo Giantini Trabuco]

Hey!

I'm having some trouble compiling gromacs-3.2.1 with MPI in a SUN cluster.
Here were my steps:

* fftw-2.1.5

$ export CFLAGS=""
$ export LIBS=-lmpi
$ export CPPFLAGS="-I/opt/SUNWhpc/include"
$ export LDFLAGS="-L/opt/SUNWhpc/lib -R/opt/SUNWhpc/lib"
$ ./configure --prefix=$HOME/local --enable-float --with-mpi --with-openmp

* gromacs-3.2.1 without MPI

$ export CFLAGS=""
$ export CPPFLAGS="-I$HOME/local/include"
$ export LDFLAGS="-L$HOME/local/lib"
$ ./configure --prefix=$HOME/local
$ make
$ make install
$ make clean

* gromacs-3.2.1 with MPI

$ export CPPFLAGS="-I$HOME/local/include -I/opt/SUNWhpc/include"
$ export LDFLAGS="-L$HOME/local/lib -L/opt/SUNWhpc/lib -R/opt/SUNWhpc/lib"
$ export LIBS=-lmpi 

$ ln -s ~/local/include/fftw.h ~/local/include/fftw_mpi.h
$ ln -s ~/local/include/rfftw.h ~/local/include/rfftw_mpi.h

This was to make configure stop complaining about not finding any
fftw_mpi.h and rfftw_mpi.h (these files were not created when fftw was
compiled, so I am not sure if this should work...)

$ ./configure --prefix=$HOME/local --enable-mpi --program-suffix=_mpi --disable-nice
$ make mdrun

Here, each time I run make mdrun I obtain a different error, for
example:

"""
mv: cannot stat `.deps/enxio.Tpo': No such file or directory
make: Fatal error: Command failed for target `enxio.lo'
Current working directory
/prj/externos/prjovg/giantini/progs/gromacs-3.2.1/src/gmxlib
make: Fatal error: Command failed for target `mdrun'
"""

"""
"../../include/fftgrid.h", line 82: syntax error before or at:
rfftwnd_mpi_plan
"../../include/fftgrid.h", line 82: cannot recover from previous errors
cc: acomp failed for ewald_util.c
make: Fatal error: Command failed for target `ewald_util.lo'
Current working directory
/prj/externos/prjovg/giantini/progs/gromacs-3.2.1/src/gmxlib
make: Fatal error: Command failed for target `mdrun'
"""

Any ideas?

Please let me know if you need more information...

Thank you very much in advance,
Leo