[gmx-users] Installation

[David van der Spoel]

On Tue, 2005-05-31 at 16:58 -0500, Nathan Moore wrote:
> Greetings,
> 
> I'm working to install GROMACS on a parallel machine.  I have MPIch
> available, as well as the FFTW library.  Several questions have arisen:
> 
> (1) What is the difference between the value of "LIBS" and "LDFLAGS" in
> the configure script?  Is, for example, the following ./configure argument
> acceptable:
> LDFLAGS="-I/home/usr/ntmoore/lib/fftw-mpi-single/include -L/sys/lib
> -lmpich.rts -lfftw_mpi"

CPPFLAGS="-I/home/usr/ntmoore/lib/fftw-mpi-single/include"
LDFLAGS="-L/sys/lib -L/home/usr/ntmoore/lib/fftw-mpi-single/lib"
LIBS="-lmpich.rts"
CC=mpicc

> 
> (2) I noticed after compiling fftw that several variations of the library
> were created.  Which of the available set, {libfftw libfftw_mpi librfftw
> librfftw_mpi}, should I include?
configure will find the right one if you give it the right directory
(see above)
> 
> (3) Is it possible to replace fftw with a vendor-supplied Lapack fft
> package?  (essl/cxml/sgimath/sunperf etc)?
Not yet.
> 
> (4) any example config scripts from an MPI machine would be greatly
> appreciated!
> 
> Best Regards,
> 
> Nathan Moore
> University of Minnesota Physics
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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