[gmx-users] Fftw and gromac build

[Krewson, Tom]

I have still not been able to get gromacs to work in parallel. I believe
that when I link against using the spec file below that Gromacs cannot
find the lib and include files from fftw.
I keep getting the message below over and over again but it finally goes
through.


libtool: link: warning: library `/usr/lib/libsrfftw_mpi.la' was moved.
libtool: link: warning: library `/usr/lib/libsfftw_mpi.la' was moved.
libtool: link: warning: library `/usr/lib/libsrfftw.la' was moved.
libtool: link: warning: library `/usr/lib/libsfftw.la' was moved.
libtool: link: warning: library `/usr/lib/libsrfftw_mpi.la' was moved.
libtool: link: warning: library `/usr/lib/libsfftw_mpi.la' was moved.
libtool: link: warning: library `/usr/lib/libsrfftw.la' was moved.
libtool: link: warning: library `/usr/lib/libsfftw.la' was moved.




I have set the CPPFLAGS (-I/opt/lam/gnu/include) and LDFLAGS
(-L/opt/lam/gnu/lib) to point to the lam libraries and fftw seems to go
without a problem. But I don't know where the lib and include files are
for fftw for the CPPFLAGS and LDFLAGS. Am I anywhere near home base or
just way off here?





#  gromacs_sp-3.2.1-1_sp_mpi_rocks33.spec 

# RPM specification file to make gromacs-mpi mdrun executable,
# and libraries. For the rest, use the gromacs (non-mpi) spec file.

#
# Main package - only dynamic libs, and no header files
#
Summary: Molecular dynamics package (parallel)
Name: gromacs_mpi_sp
Version: 3.2.1
Release: 1
License: GPL
Group: Applications/Science
Prefix: /usr/local
Buildroot: %{_tmppath}/%{name}-%{version}-%{release}-root
Source:
ftp://ftp.gromacs.org/pub/gromacs/source/gromacs-%{version}.tar.gz
URL: http://www.gromacs.org
Packager: Erik Lindahl <lindahl at gromacs.org>
%description
This is the MPI support files and mdrun executable of GROMACS, 
a versatile and extremely well optimized package
to perform molecular dynamics computer simulations and
subsequent trajectory analysis. All auxiliary programs
and data files are located in the gromacs (non-mpi) package.
single precision package


%prep
%setup -n gromacs-%{version}

%build
./configure --enable-shared --enable-float --enable-mpi
--prefix=%{prefix} --exec-prefix=%{prefix} --program-suffix=_mpi
--without-motif-libraries
make


%install
%{__rm} -rf %{buildroot}

make DESTDIR=%{buildroot} install



%post


%postun


%clean
%{__rm} -rf %{buildroot}


%files 
%defattr(-, root, root)
/usr/local/bin
/usr/local/lib
/usr/local/share
/usr/local/man
/usr/local/include


%changelog
* Fri Feb 28 2005 Avell Diroll
- Initial Package