[gmx-users] error compiling gromacs with mpi

[Marcin Wojciechowski]

On Mon, 16 Dec 2002, Ruben Martinez Buey wrote:

> > ...
> > > checking for mpxlc... no
> > > checking for mpicc... no
> > > checking for mpcc... no
> > > checking for hcc... no
> > > checking whether the MPI cc command works... configure: error: Cannot
> > > compile and link MPI code with cc
> >
> >         try unset environmental variables pointing to MPI libs if You set
> > them for FFTW. I had the same problem and when i unset env vars after
> > compiling FFTW, Gromacs found MPI libs itself. Also read guide for
> > instaling gromacs with MPICH (how-to's in www.gromacs.org)
> >
> > Regards, Martin.
> 
> Hi Martin,
> Thanks a lot for your mail. Anyway, If I unset env vars after
> compiling FFTW and I run configure I get the same error message,
> maybe because I set the prefix option (puts the libraries in non-standard
> places, because I have not root permissions on this computer)
> Did you compile it as root??
> Cheers,
> Ruben

	Have You compiled FFTW like it was written in how-tos on the
gromacs website? The important thing is to include in fftw/mpi/Makefile
flag  CPPFLAGS = -I/(full path to your mpi/include/) and
      LIBS = -lmpich (or -lmpi if you're using other mpi than mpich, scali
for example)

	Later when you configure gromacs, it looks for the FFTW libs and
then looks for libs connected with -lmpich (-lmpi), so the LIBS setting is
crucial. If you compile on SGI than probably You have to set LIBS=-lmpi.

	If this does'nt work then specify env variables as is written in
www.gromacs.org/documentation/howtos/mpich_howto.html

Greetings, Martin. 
	
> >
> >
> >
> > >
> > > Thanks in advance,
> > >
> > > Cheers,
> > >
> > > Ruben
> > >
> > >
> > > --
> > > ___________________________________________
> > >
> > > Rubén Martínez-Buey. PhD student
> > > Protein Function and Structure Dept. Lab. 352
> > > Centro de Investigaciones Biológicas (CIB-CSIC)
> > > C/ Velázquez, 144  28006  MADRID
> > > Tlf: +34-91-561 18 00 ext. 4380
> > > ___________________________________________
> > >
> > >
> > >
> >
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> --
> ___________________________________________
> 
> Rubén Martínez-Buey. PhD student
> Protein Function and Structure Dept. Lab. 352
> Centro de Investigaciones Biológicas (CIB-CSIC)
> C/ Velázquez, 144  28006  MADRID
> Tlf: +34-91-561 18 00 ext. 4380
> ___________________________________________
> 
> 
>