[gmx-users] installing Gromacs with non-standard location of LAM/MPI

Ivica Res res at mercury.pa.uky.edu
Wed Jun 7 01:43:42 CEST 2006

Dear all,

I have lam/mpi installed in a  nonstandard directory,
which is possibly a reason why I have the following problem:
I cannnot make  the Gromacs ./configure  script locate the fftw3 library:

  >  which mpicc

Following the instructions in
I compile  FFTW using the following sequence of commands:

  ./configure --enable-float --enable-threads --prefix=/home/joe/fftw
make install

Then I set the following environment variables:

setenv LDFLAGS -L/home/joe/fftw/lib
setenv CPPFLAGS -I/home/joe/fftw/include
setenv MPICC /usr/local/lam-7.1.1-32bit-gnu/bin/mpicc

moving to gromacs installation directory I start the
configure command:

  ./configure --enable-mpi

which results in
checking for fftw3.h... yes
checking for main in -lfftw3f... no
configure: error: Cannot find fftw3f library.

Notably, if the --enable-mpi option is skipped, ./configure
completes successfully.  However, I do need the mpi version.

Any suggestions how to explain to configure where
is main in fftw3f ?

Thank you for your help,


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