[gmx-users] Error related to FFTW with enable-mpi option on Mac10.2 dual cpu (gmx3.1.5)

[Taeho Kim]

Hi all,
I found that the errors related FFTW with enable-mpi option ("./configure --enable-thread --enable-float" at gromacs.org) had been discussed including FAQ. I followed through the instructions after installing LAM-mpi, but I do not quite understand why I still got the same error.

checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
configure: error: couldn't find mpi library for --enable-mpi

http://gromacs.org/pipermail/gmx-users/2001-December/000341.html
http://www.gromacs.org/pipermail/gmx-users/2002-May/001721.html
http://www.gromacs.org/pipermail/gmx-users/2002-April/001262.html

Mac dual CPU, OS 10.2, gromacs-3.1.5-pre1, FFTW-2.1.3==> I want to take advantage of dual cpu system. My "sw" directory is default, "/usr/local/", but I defined as follows and saw them using $SHELL.

setenv CPPFLAGS -I/sw/include
setenv LDFLAGS -L/sw/lib

I am just wondering how you would solve the problem. Any suggestion will be appreciated...
BTW, what if I use another option like "./configure --enable-threads" for parallel processing. What could be the difference from "--enable-mpi"
Thanks in advance. Taeho

[Erik Lindahl]

Post by Taeho Kim
I found that the errors related FFTW with enable-mpi option
("./configure --enable-thread --enable-float" at gromacs.org) had been
discussed including FAQ. I followed through the instructions after
installing LAM-mpi, but I do not quite understand why I still got the
same error.
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
configure: error: couldn't find mpi library for --enable-mpi

All the MPI functions are in the library libmpi.a, which is part of LAM.
You'll also need to link with liblam.a.

This should be automatic when you install LAM properly and use the
'mpicc' command. Your problem is that the compiler doesn't find these
libraries. Check your LAM installation instructions and/or www.lam-mpi.org.

Cheers,

Erik