[gmx-users] Installation

[Nathan Moore]

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"

(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?

(3) Is it possible to replace fftw with a vendor-supplied Lapack fft
package?  (essl/cxml/sgimath/sunperf etc)?

(4) any example config scripts from an MPI machine would be greatly
appreciated!

Best Regards,

Nathan Moore
University of Minnesota Physics